Houk Research Group
 
Publications

1. R. A. Olofson, J. M. Landesberg, K. N. Houk, and J. S. Michelman: "The Deprotonation of Thiazole and Related Bases," J. Am. Chem. Soc., 88, 4265-4266 (1966).

2. K. N. Houk and R. B. Woodward: "Cycloaddition Reactions of Cycloheptatriene and 2,5-Dimethyl-3,4-diphenylcyclopentadienone," J. Am. Chem. Soc., 92, 4143 (1970).

3. K. N. Houk and R. B. Woodward: "Cycloaddition Reactions of Tropone and 2,5-Dimethyl-3,4-diphenyl-cyclopentadienone," J. Am. Chem. Soc., 92, 4145 (1970).

4. K. N. Houk: "The Role of Secondary Orbital Interactions in Cycloaddition Reactions," Tetrahedron Lett., 30, 2621 (1970).

5. K. N. Houk, L. J. Luskus, and N. S. Bhacca: "The Novel Double [6+4] Cycloaddition of Tropone to Dimethylfulvene," J. Am. Chem. Soc., 92, 6392 (1970).

6. K. N. Houk and C. R. Watts: "Cycloadditions of Tropone to Diphenyl-nitrileimine: A [6+4] 1,3-Dipolar Cycloaddition," Tetrahedron Lett., 46, 4025 (1970).

7. K. N. Houk and L. J. Luskus: "The [6+4] 1,3-Dipolar Cycloaddition of Diazomethane to Dimethylfulvene," Tetrahedron Lett., 46, 4029 (1970).

8. N. S. Bhacca, L. J. Luskus, and K. N. Houk: "Elucidation of the Structure of the Double [6+4] Adduct of Tropone and Dimethylfulvene by Nuclear Magnetic Resonance and the Nuclear Overhauser Effect," Chem. Comm., 109 (1971).

9. K. N. Houk and L. J. Luskus: "The Influence of Steric Interactions on Endo Stereoselectivity," J. Am. Chem. Soc., 93, 4606 (1971).

10. K. N. Houk and D. J. Northington: "Photochemistry of Tricyclo-[4.4.1.12,5]-dodeca-3,7.9-trienes. I. Selective Photochemically Forbidden Processes," J. Am. Chem. Soc., 93, 6693 (1971).

11. K. N. Houk and D. J. Northington: "Photochemistry of Cyclopentadienone Dimers," Tetrahedron Lett., 4, 303 (1972).

12. K. N. Houk and D. J. Northington: "Solvent Dependence in the Photochemical Dimerization and (p2a+s2a) Rearrangement of a Bridged 3,5-Cycloheptadienone," J. Am. Chem. Soc., 94, 1387 (1972).

13. L. J. Luskus and K. N. Houk: "Pyrazolotropones in the Cycloaddition of Diazomethane to Tropone," Tetrahedron Lett., 1925 (1972).

14. K. N. Houk, L. J. Luskus, and N. S. Bhacca: "Stereoselective [6+4] Cycloadditions of Methylfulvene and Phenylfulvene to Tropone," Tetrahedron Lett., 2297 (1972).

15. K. N. Houk, D. J. Northington, and R. E. Duke: "A Molecular Orbital Model for the Photochemistry of b, g-Unsaturated Ketones," J. Am. Chem. Soc., 94, 6233 (1972).

16. K. N. Houk: "Regioselectivity and Reactivity in the 1,3-Dipolar Cycloadditions of Diazonium Betaines (Diazoalkanes, Azides, and Nitrous Oxide)," J. Am. Chem. Soc., 94, 8953 (1972).

17. K. N. Houk: "Generalized Frontier Orbitals of Alkenes and Dienes: Regioselectivity in Diels-Alder Reactions," J. Am. Chem. Soc., 95, 4092 (1973).

18. K. N. Houk and R. W. Strozier: "On Lewis Acid Catalysis of Diels-Alder Reactions," J. Am. Chem. Soc., 95, 4094 (1973).

19. J. Sims and K. N. Houk: "Reversal of Nitrone Cycloaddition Regioselectivity with Electron-Deficient Dipolarophiles," J. Am. Chem. Soc., 95, 5798 (1973).

20. K. N. Houk and L. J. Luskus: "Cycloadditions of Dienes to Fulvenes," J. Org. Chem., 38, 3836 (1973).

21. K. N. Houk, J. Sims, R. E. Duke Jr., R. W. Strozier, and J. K. George: "Frontier Molecular Orbitals of 1,3-Dipoles and Dipolarophiles," J. Am. Chem. Soc., 95, 7287 (1973).

22. K. N. Houk, J. Sims, C. R. Watts, and L. J. Luskus: "The Origin of Reactivity, Regioiselectivity, and Periselectivity in 1,3-Dipolar Cycloadditions," J. Am. Chem. Soc., 95, 7301 (1973).

23. K. N. Houk, L. P. Davis, G. R. Newkome, R. E. Duke Jr., and R. V. Nauman: "Photoelectron Spectroscopy of Cyclic b-Diketones and Their Enolone Tautomers," J. Am. Chem. Soc., 95, 8364 (1973).

24. K. N. Houk: "Pericyclic Reactions and Orbital Symmetry," in "Survey of Progress in Chemistry," (A. Scott, Editor ) Academic Press, 6, 113 (1973).

25. K. N. Houk, J. K. George, and R. E. Duke Jr.: "A Frontier Molecular Orbital Treatment of Fulvene Cycloadditions: Molecular Orbital Calculations and Photoelectron Spectra of Substituted Fulvenes," Tetrahedron Lett., 523 (1974).

26. K. N. Houk, R. W. Strozier, and J. A. Hall: "Heterocumulene Molecular Orbitals: Ketenes, Isocyanates, Sulfenes, and Sulfonylamines," Tetrahedron Lett., 897 (1974).

27. W. A. Pryor, J. H. Coco, W. H. Daly, and K. N. Houk: "Radical Generation from Polymolecular Reactions of Closed-Shell Molecules. Molecule-Assisted Homolysis (MAH). Hydrogen Atom Transfer from a Diels-Alder Adduct to an Alkene," J. Am. Chem. Soc., 96, 5591 (1974).

28. K. N. Houk, Y.-M. Chang, and P. S. Engel: "Photoelectron Spectroscopy of Azo Compounds," J. Am. Chem. Soc., 97, 1824 (1975).

29. K. N. Houk: "The Frontier Molecular Orbital Theory of Cycloaddition Reactions," Acc. Chem. Res., 8, 361 (1975).

30. Y.-M. Chang, J. Sims, and K. N. Houk: "Mechanism of 1,3-Dipolar Cycloadditions to Highly Electron-Deficient Dipolarophiles," Tetrahedron Lett., 4445 (1975).

31. K. N. Houk: "Photochemistry and Spectroscopy of b,g-Unsaturated Carbonyl Compounds," Chem. Reviews, 76, 1 (1976).

32. K. N. Houk and L. L. Munchausen: "Ionization Potentials, Electron Affinities and Reactivities of Cyanoalkene Reactivities in Cycloadditions, Electrophilic, Nucleophilic, and Radical Reactions," J. Am. Chem. Soc., 98, 937 (1976).

33. P. D. Mollere, K. N. Houk, D. S. Bomse, and T. H. Morton: "Photoelectron Spectra of Sterically Congested Alkenes and Dienes," J. Am. Chem. Soc., 98, 4732 (1976).

34. C. Santiago and K. N. Houk: "A Molecular Orbital Model for Bridging Regioselectivity in Di-p-methane Rearrangements," J. Am. Chem. Soc., 98, 3380 (1976).

35. P. Caramella and K. N. Houk: "Geometries of Nitrilium Betaines. The Clarification of Apparently Anomalous Reactions of 1,3-Dipoles," J. Am. Chem. Soc., 98, 6397 (1976).

36. P. Caramella, G. Cellerino, A. Corsico Coda, A. Gamba Invernizzi, P. Grunanger, and K. N. Houk: "Selectivity in Cycloadditions. 5. Cycloadditions of Nitrile Oxides to Furan. Competing Mechanisms and Regiochemistry," J. Org. Chem., 41, 3349 (1976).

37. L. C. Dunn, Y.-M. Chang, and K. N. Houk: "The [6+4] Cycloadditions of Diethylaminobutadiene to Fulvenes. A New Synthesis of Azulenes," J. Am. Chem. Soc., 98, 7095 (1976).

38. C. Santiago, K. N. Houk, R. A. Snow, and L. A. Paquette: "Bridging Regioselectivity in Triplet-Sensitized Di-p-methane Photorearrangements of Ortho-Substituted Benzonorbornadienes. A Case for the Importance of Benzene HOMO and LUMO Polarization," J. Am. Chem. Soc., 98, 7443 (1976).

39. P. Caramella, R. W. Gandour, J. A. Hall, C. G. Deville, and K. N. Houk: "A Derivation of the Shapes and Energies of the Molecular Orbitals of 1,3-Dipoles. Geometry Optimizations of These Species by MINDO/2 and MINDO/3," J. Am. Chem. Soc., 99, 385 (1977).

40. E. J. McAlduff and K. N. Houk: "Photoelectron Spectra of Substituted Oxiranes and Thiiranes. Substituent Effects on Ionization Potentials Involving s Orbitals," Can. J. Chem., 55, 318 (1977).

41. K. N. Houk: "Applications of Frontier Molecular Orbital Theory to Pericyclic Reactions" in "Pericyclic Reactions," A. P. Marchand, R. E. Lehr; Eds., Academic Press, New York, 2, 181.

42. K. N. Houk, E. J. McAlduff, P. D. Mollere, R. W. Strozier, and Y.-M. Chang: "Linear Correlations Between the Ionization Potentials of Molecules and Changes in Ionization Potentials by Alkyl Groups," J. Chem. Soc., Chem. Comm., 141 (1977).

43. K. N. Houk, P. Caramella, L. L. Munchausen, Y.-M. Chang, A. Battaglia, J. Sims, and D. C. Kaufman: "Photoelectron Spectra of Nitrones and Nitrile Oxides," J. Electron Spectros, Related Phenomena, 10, 441 (1977).

44. P. D. Mollere and K. N. Houk: "Photoelectron Spectroscopy of Heterocyclobutanes: Electronic Structure of Small Ring Compounds and Ramifications for Reactivity," J. Am. Chem. Soc., 99, 3226 (1977).

45. L. N. Domelsmith and K. N. Houk: "Photoelectron Spectra of Cyclopentanone and Cyclohexane Enamines," Tetrahedron Lett., 1981 (1977).

46. S. E. Reiter, L. C. Dunn, and K. N. Houk: "Synthesis of Azulenes by the [6+4] Cycloadditions of 6-Aminofulvenes to Thiophene S,S-Dioxides," J. Am. Chem. Soc., 99, 4199 (1977).

47. L. N. Domelsmith and K. N. Houk: "The Photoelectron Spectra of Tetramethyldiazetine: The Elucidation of Ring Size Effects on Azo Group Ionization Potentials," Chem. Phys. Lett., 48, 471 (1977).

48. P. Caramella. L. N. Domelsmith, and K. N. Houk: "On the Dichotomy Between Cycloaddition Transition States Calculated by Semi-Empirical and Ab Initio Techniques," J. Am. Chem. Soc., 99, 4511 (1977).

49. L. N. Domelsmith, L. L. Munchausen, and K. N. Houk: "Photoelectron Spectra of Psychotropic Drugs. 1. Phenethylamines, Tryptamines and LSD," J. Am. Chem. Soc., 99, 4311 (1977).

50. L. N. Domelsmith, L. L. Munchausen, and K. N. Houk: "Lysergic Acid Diethylamide. Photoelectron Ionization Potentials as Indices of Behavioral Activity," J. Med. Chem., 20, 1346 (1977).

51. L. N. Domelsmith, L. L. Munchausen, and K. N. Houk: "Photoelectron Spectra of Psychotropic Drugs. 2. Phenothiazine and Related Tranquilizers," J. Am. Chem. Soc., 99, 6506 (1977).

52. K. N. Houk, A. Bimanand, D. Mukherjee, J. Sims, Y.-M. Chang, D. C. Kaufman, and L. N. Domelsmith: "Nitrone Ionization Potentials and Cycloaddition Regioselectivities," Heterocycles, 7, 293 (1977).

53. K. N. Houk and L. J. Luskus: "Cycloadditions of 2,5-Dimethyl-3,4- diphenylcyclopentadienone to Cyclooctene, Cyclooctadienes, and the 76.C Melting Dimer of Cyclooctatetraene," J. Org. Chem., 42, 4151 (1977).

54. K. N. Houk, Y.-M. Chang, R. W. Strozier, and P. Caramella: "Regioselectivity of Nitrile Oxide Cycloadditions to Electron-Deficient Dipolarophiles," Heterocycles, 7, 793 (1977).

55. L. N. Domelsmith, K. N. Houk, C. R. Degenhardt, and L. A. Paquette: "Photoelectron Spectra and Orbital Interactions in Methylenenor-triquinacenes," J. Am. Chem. Soc., 100, 100 (1978).

56. E. J. McAlduff, P. Caramella, and K. N. Houk: "Photoelectron Spectra of 3-Substituted Cyclopentenes. Correlations Between Ionization Potentials and Cycloaddition Regioselectivity," J. Am. Chem. Soc., 100, 105 (1978).

57. I.-M. Tegmo-Larsson and K. N. Houk: "The Periselectivity of Tropone Cycloadditions to Fulvenes," Tetrahedron Lett., 941 (1978).

58. C. Santiago, K. N. Houk, G. J. Decicco, and L. T. Scott: "The Photoelectron and Ultraviolet Spectra of Octamethylcyclodedeca-1,3,7,9-tetrayne; A Weakly Antiaromatic Molecule," J. Am. Chem. Soc., 100, 692 (1978).

59. D. Mukherjee, C. R. Watts, and K. N. Houk: "Periselectivity in the [4+2] and [6+4] Cycloadditions of Diphenylnitrilimine to Tropone," Can. J. Chem., 43, 817 (1978).

60. E. J. McAlduff, B. M. Lynch, and K. N. Houk: "Photoelectron Spectra of Substituted Benzamides," Can. J. Chem., 56, 495 (1978).

61. D. Mukherjee, L. N. Domelsmith, and K. N. Houk: "N-Cycloheptatrienylidene-methylamine Oxide: Synthesis, Electronic Spectra, and Cycloadditions of a Fulvenoid Dipole," J. Am. Chem. Soc., 100, 1954 (1978).

62. L. N. Domelsmith, P. D. Mollere, K. N. Houk, R. C. Hahn, and R. P. Johnson: "Photoelectron and Charge-Transfer Spectra of Benzobicycloalkenes. Relationships Between Through-space Interactions and Reactivity," J. Am. Chem. Soc., 100, 2959 (1978).

63. L. E. Overman, G. F. Taylor, K. N. Houk, and L. N. Domelsmith: "Diels-Alder Reactions Between Trans-1-N-acylamino-1,3-dienes and Methyl Acrylate. A Correlation Between Diene Photoelectron Ionization Potentials and Reactivity, Stereoselectivity, and Regioselectivity," J. Am. Chem. Soc., 100, 3182 (1978).

64. C. Santiago, R. W. Gandour, K. N. Houk, I. Nutakul, W. S. Cravey, and R. P. Thummel: "Photoelectron and Ultraviolet Spectra of Small-Ring Fused Aromatic Molecules as Probes of Aromatic Ring Distortions," J. Am. Chem. Soc., 100, 3730 (1978).

65. W. R. Dolbier Jr., C. Piedrahita, K. N. Houk, R. W. Strozier, and R. W. Gandour: "Cycloadditions of 1,1-Difluoroallene. A Novel Probe of Mechanism," Tetrahedron Lett., 2231 (1978).

66. P. Caramella, G. Cellerino, K. N. Houk, F. M. Albini, and C. Santiago: "Selectivity in Cycloadditions. 6. Cycloadditions of Nitrile Oxides to Benzofuran. Regioselectivity," J. Org. Chem., 43, 3006 (1978).

67. L. C. Dunn and K. N. Houk: "The Regioselectivity of [6+4] Cycloadditions of Dienamines to Fulvenes," Tetrahedron Lett., 3411 (1978).

68. C. Santiago, E. J. McAlduff, K. N. Houk, R. A. Snow, and L. A. Paquette: "Photoelectron Spectra of Ortho- and Meta-Substituted Benzonorbornadienes Relationships to Regioselectivities in Triplet Di-p-methane Rearrangements," J. Am. Chem. Soc., 100, 6149 (1978).

69. K. N. Houk: "Theory of Reactive Intermediates and Reaction Mechanisms" in "Reactive Intermediates," (M. Jones Jr., R. M. Moss; Editors), John Wiley & Sons, New York, 1, 279 (1978).

70. K. N. Houk, L. N. Domelsmith, R. W. Strozier, and R. T. Patterson: "Schizophrenic Substituents: The Origin of Anomalous Substituent Effects on Cycloaddition Regioselectivity," J. Am. Chem. Soc., 100, 6531 (1978).

71. L. N. Domelsmith, K. N. Houk, C. Piedrahita, and W. J. Dolbier Jr.: "The Photoelectron Spectrum of 1,1-Difluoroallene. On p-Electron Donation and Withdrawal by Fluorine," J. Am. Chem. Soc., 100, 6908 (1978).

72. L. N. Domelsmith and K. N. Houk: "Photoelectron Spectra of Psychotropic Drugs. III. Ionization Potentials and Partition Coefficients as Predictors of Substituted Amphetamine Psychoactivities," Int. J. Quantum Chem.: Quantum Biology Symposium, 5, 257 (1978).

73. L. N. Domelsmith and K. N. Houk: "Photoelectron Spectroscopic Studies of Hallucinogens: The Use of Ionization Potentials in QSAR," in "QuaSAR" Research Monograph 22, (G. Barnett, M. Trsic, R. Willette, Editors), National Institute on Drug Abuse, 423 (1978).

74. D. Mukherjee, L. C. Dunn, and K. N. Houk: "Efficient Guaiazulene and Chamazulene Syntheses Involving [6+4] Cycloadditions," J. Am. Chem. Soc., 101, 251 (1979).

75. C. Santiago, K. N. Houk, and C. L. Perrin: "On 'Anomalous' Selectivities in Aromatic Substitutions," J. Am. Chem. Soc., 101, 1337 (1979).

76. R. W. Strozier, P. Caramella, and K. N. Houk: "Influence of Molecular Distortions Upon Reactivity and Stereochemistry in Nucleophilic Additions to Acetylenes," J. Am. Chem. Soc., 101, 1340 (1979).

77. K. N. Houk: "Theoretical and Experimental Insights Into Cycloaddition Reactions," Topics in Current Chemistry, (Fortschritte der Chemischen Forschung), 79, 1 (1979).

78. G. M. Anderson III, P. A. Kollman, L. N. Domelsmith, and K. N. Houk: "Methoxy Group Nonplanarity in o-Dimethoxybenzenes. Simple Predictive Models for Conformations and Rotation Barriers in Alkoxyaromatics," J. Am. Chem. Soc., 101, 2344 (1979).

79. A. Battaglia, S. M. Shaw, C.-S. Hsue, and K. N. Houk: "Alkyl Substituent Effects on Rates of Arylnitrile Oxide Cycloadditions," J. Org. Chem., 44, 2800 (1979).

80. N. G. Rondan, L. N. Domelsmith, K. N. Houk, A. T. Bowne, and R. H. Levin: "The Relative Rates of Electron-Rich and Electron-Deficient Alkene Cycloadditions to Benzyne. Enhanced Electrophilicity as a Consequence of Alkyne Bending Distortions," Tetrahedron Lett., 3237 (1979).

81. R. A. Moss, M. Vezza, W. Guo, R. C. Munjal, K. N. Houk, and N. G. Rondan: "Reactivity of Cyclopropylchlorocarbene: An Interactive Experimental and Theoretical Analysis," J. Am. Chem. Soc., 101, 5088 (1979).

82. K. N. Houk, R. W. Strozier, C. Santiago, R. W. Gandour, and K. P. C. Vollhardt: "Electronic Structure and Photoelectron Spectrum of 1,5,9-Cyclododecatriyne," J. Am. Chem. Soc., 101, 5183 (1979).

83. K. N. Houk, R. W. Gandour, R. W. Strozier, N. G. Rondan, and L. A. Paquette: "On the Barriers to Thermally Allowed Reactions and the Elusiveness of Neutral Homoaromaticity," J. Am. Chem. Soc., 101, 6797 (1979).

84. A. Y. Ku, L. A. Paquette, M. D. Rozeboom, and K. N. Houk: "Polar Effects on Di-p-methane Rearrangements. Regiospecificity in the Triplet-Sensitized Photoisomerizations of 2-Cyanobenzonorbornadienes Carrying Methoxy ArylSubstituents," J. Am. Chem. Soc., 101, 5981 (1979).

85. L. A. Paquette, A. Y. Ku, C. Santiago, M. D. Rozeboom, and K. N. Houk: "Control of Regioselectivity in the Di-p-methane Triplet-Sensitized Photoisomerizations of Benzonorbornadienes Carrying Cyano Substituents in the Aryl and Vinyl Segments," J. Am. Chem. Soc., 101, 5972 (1979).

86. K. N. Houk, N. G. Rondan, C. Santiago, C. J. Gallo, R. W. Gandour, and G. W. Griffin: "Theoretical Studies of Structures and Reactions of Ylides," J. Am. Chem. Soc., 102, 1504 (1980).

87. N. G. Rondan, K. N. Houk, and R. A. Moss: "Transition States and Selectivities of Singlet Carbene Cycloadditions," J. Am. Chem. Soc., 102, 1770 (1980).

88. K. N. Houk, R. W. Strozier, N. G. Rondan, R. R. Fraser, and N. Chuaqui-Offermanns: "Stabilities of Stereoisomeric Imine Anions," J. Am. Chem. Soc., 102, 1426 (1980).

89. L. T. Scott, M. D. Rozeboom, K. N. Houk, T. Fukunaga, H. J. Lindner, and K. Hafner: "The Quinones of Azulene: A Theoretical Prognosis," J. Am. Chem. Soc., 102, 5169 (1980).

90. W. A. St. Cyr, L. N. Domelsmith, and K. N. Houk: "Experimental Approaches to the Date of Origin of Koopmans' Theorem," Journal of Irreproducible Results, 26, 23 (1980).

91. K. N. Houk: "Molecular Distortions and Organic Reactivity: Additions, Cycloadditions, and Free Radical Reactions," in "Frontiers of Free Radical Chemistry," (W. A. Pryor, Editor) Academic Press, NY, 43 (1980).

92. P. H. Mazzocchi, B. Stahly, J. Dodd, N. G. Rondan, L. N. Domelsmith, M. D. Rozeboom, P. Caramella, and K. N. Houk: "p-Facial Stereoselectivity: Rates and Stereoselectivities of Cycloadditions of Hexachlorocyclopentadiene to 7-Substituted Norbornadienes, and Photoelectron Spectral and Molecular Orbital Computational Investigations of Norbornadienes," J. Am. Chem. Soc., 102, 6482 (1980).

93. M. N. Paddon-Row, C. Santiago, and K. N. Houk: "The Possibility of p-Electron-Donation by the Electron-Withdrawing Substituents CN, CHO, CF3, and +NH3,"J. Am. Chem. Soc., 102, 6561 (1980).

94. M. D. Rozeboom, I.-M. Tegmo-Larsson, and K. N. Houk: "Frontier Molecular Orbital Theory of Substituent Effects on Regioselectivity of Nucleophilic Additions and Cycloadditions to Benzoquinones and Naphthoquinones," J. Org. Chem., 46, 2338 (1981).

95. R. R. Fraser, N. Chuaqui-Offermans, K. N. Houk, and N. G. Rondan: "Configuration and Conformation of Lithiated Imines by DNMR Studies and Ab Initio Calculations," J. Organometallic Chem., 206, 131 (1981).

96. N. G. Rondan and K. N. Houk: "Geometries and Rotational Barriers of Alkylamides and Lithium Alkylamides," Tetrahedron Lett., 22, 921 (1981).

97. T. Tezuka, O. Kikuchi, K. N. Houk, M. N. Paddon-Row, C. M. Santiago, N. G. Rondan, J. C. Williams Jr., and R. W. Gandour: "A Sudden Polarization Model to Predict Regioselectivities and Periselectivities of the 1,7-Sigmatropic Shifts and Electrocyclizations of Singlet Excited States of Cycloheptatrienes," J. Am. Chem. Soc., 103, 1367 (1981).

98. K. N. Houk, J. C. Williams Jr., P. A. Mitchell, and K. Yamaguchi: "Conformational Control of Reactivity and Regioselectivity in Singlet Oxygen Ene Reactions: Relationship to the Rotational Barriers of Acyclic Alkylethylenes," J. Am. Chem. Soc., 103, 949 (1981).

99. M. N. Paddon-Row and K. N. Houk: "The Origin of the Pyramidalization of the tert-butyl Radical," J. Am. Chem. Soc., 103, 5046 (1981).

100. N. G. Rondan, M. N. Paddon-Row, P. Caramella, and K. N. Houk: "Nonplanar Alkenes and Carbonyls: A Molecular Distortion which Parallels Addition Steroselectivity," J. Am. Chem. Soc., 103, 2436 (1981).

101. P. Caramella, N. G. Rondan, M. N. Paddon-Row, and K. N. Houk: "Origin of p-Facial Stereoselectivity in Additions to p-Bonds: The Generality of the Anti-Periplanar Effect," J. Am. Chem. Soc., 103, 2438 (1981).

102. P. Caramella and K. N. Houk: "The Influence of Electron-Withdrawing Substituents on the Geometries and Barriers to Inversion of Vinyl Anions," Tetrahedron Lett., 22, 819 (1981).

103. P. H. Mueller, N. G. Rondan, K. N. Houk, J. F. Harrison, D. F. Hooper, B. H. Willen, and J. F. Liebman: "Carbene Singlet-Triplet Gaps: Linear Correlations with Substituent p-Donation," J. Am. Chem. Soc., 103, 5049 (1981).

104. K. Yamaguchi, T. Fueno, I. Saito, T. Matsuura, and K. N. Houk: "On the Concerted Mechanism of the Ene Reaction of Singlet Molecular Oxygen with Olefins. An Ab Initio MO Study," Tetrahedron Lett., 22, 749 (1981).

105. M. N. Paddon-Row, H. K. Patney, R. S. Brown, and K. N. Houk: "Observation of a Very Large Orbital Interaction Through Four Bonds. An Alternative Model of Orbital Interactions Through Bonds," J. Am. Chem. Soc., 103, 5575 (1981).

106. N. G. Rondan, K. N. Houk, P. Beak, W. J. Zajdel, J. Chandrasekhar, and P. v. R. Schleyer: "Dipole Stabilization of a-Heteroatom Carbanions: Theory and Experiment," J. Org. Chem., 46, 4108 (1981).

107. I.-M. Tegmo-Larsson, M. D. Rozeboom, and K. N. Houk: "Regioselectivities of Diels-Alder Cycloadditions to Methoxy-Substituted Quinones," Tetrahedron Lett., 22, 2043 (1981).

108. I.-M. Tegmo-Larsson, M. D. Rozeboom, N. G. Rondan, and K. N. Houk: "Quinone Cycloaddition Regioselectivity: On the Mechanisms of Regioselectivity Control by Donor Substituents on Electrophilic Alkenes," Tetrahedron Lett., 22, 2047.

109. R. A. Moss, W. Guo, D. Z. Denney, K. N. Houk, and N. G. Rondan: "Selectivity of (Trifluoromethyl)chlorocarbene," J. Am. Chem. Soc., 103, 6164 (1981).

110. T. Clark, P. v. R. Schleyer, K. N. Houk, and N. G. Rondan: "Structures of a-Lithiomethanol and a-Lithiomethylamine: An Ab Initio Study," J. Chem. Soc., Chem. Comm., 579 (1981).

111. K. Yamaguchi, S. Yabushita, T. Fueno, and K. N. Houk: "On the Mechanism of Photooxygenation Reactions. Computational Evidence Against the Diradical Mechanism of Singlet Oxygen Ene Reactions," J. Am. Chem. Soc., 103, 5043 (1981).

112. T. Tezuka, O. Kikuchi, and K. N. Houk: "Prediction of Directional Selectivity of Photoreactions by Molecular Orbital Theory," Yuki Gosei Kagaku (in Japanese), 39, 701 (1981).

113. I.-M. Tegmo-Larsson, M. D. Rozeboom, N. G. Rondan, and K. N. Houk: "On the Mechanism of Regioselectivity Control by Donor Substituents on Electrophilic Alkenes: Applications to Quinone Cycloaddition Regioselectivity," Tetrahedron Lett., 22, 2047 (1981).

114. M. N. Paddon-Row, K. N. Houk, P. Dowd, P. Garner, and R. Schappert: "Synchronized Distortions of Bicyclobutanes," Tetrahedron Lett., 4799 (1981).

115. L. N. Domelsmith, T. A. Eaton, K. N. Houk, G. A. Anderson III, R. A. Glennon, A. T. Shulgin, N. Castagnoli Jr., and P. A. Kollman: "Photoelectron Spectra of Psychotropic Drugs. 6. Relationships Between Physical Properties and Pharmacological Actions of Amphetamine Analogues," J. Med. Chem., 24, 1414 (1981).

116. S. Nagase and K. N. Houk: "Internal Lithium Coordination by a p-Bond in 7-Lithionorbornadiene," Tetrahedron Lett., 23, 19 (1982).

117. M. N. Paddon-Row, K. N. Houk, and T. T. Tidwell: "The Magnitude of Destabilization of Stabilized Cations by Cyano and Trifluoromethyl Groups," Tetrahedron Lett., 23, 383 (1982).

118. Y. N. Gupta, S. R. Mani, and K. N. Houk: "Synthesis of Azulene from 6-Acyloxyfulvenes," Tetrahedron Lett., 23, 495 (1982).

119. K. N. Houk, R. W. Strozier, M. D. Rozeboom, and S. Nagase: "Syn and Anti Transition States in the Addition of Ammonia to Cyanoacetylene. Formation of a Stable Zwitterionic Intermediate," J. Am. Chem. Soc., 104, 323 (1982).

120. L. A. Paquette, E. Bay, A. Y. Ku, N. G. Rondan, and K. N. Houk: "Regioselectivities in the Di-p-methane Photorearrangement of 2-Methylbenzonorbornadienes Carrying Methoxy- and Cynanoaryl-Substitutents. The Vinyl Methyl Effect," J. Org. Chem., 47, 422 (1982).

121. M. N. Paddon-Row, N. G. Rondan, K. N. Houk, and K. D. Jordan: "Geometries of the Radical Anions of Ethylene, Fluoroethylene, 1,1-Difluoroethylene and Tetrafluoroethylene," J. Am. Chem. Soc., 104, 1143 (1982).

122. M. D. Rozeboom and K. N. Houk: "Stereospecific Alkyl Group Effects on Amine Lone-Pair Ionization Potentials: Photoelectron Spectra of Alkylpiperidines," J. Am. Chem. Soc., 104, 1189 (1982).

123. M. D. Rozeboom, K. N. Houk, S. Searles, and S. E. Seyedrazai: "Photoelectron Spetroscopy of N-Aryl Cyclic Amines. Variable Conformations and Relationships to Gas and Solution Phase Basicities," J. Am. Chem. Soc., 104, 3448 (1982).

124. T. E. Kline, F. Benington, R. D. Morin, J. M. Beaton, R. A. Glennon, L. N. Domelsmith, K. N. Houk, and M. D. Rozeboom: "Structure-Activity Relationships for Hallucinogenic N,N Dialkyltryptamines: Photoelectron Spectra and Serotonin Receptor Affinities of Methylthio and Methylenedioxy Derivatives," J. Med. Chem., 25, 1381 (1982).

125. E. Haselbach, L. Neuhaus, R. P. Johnson, K. N. Houk, and M. N. Paddon-Row: "p-Orbital Interactions in Mobius Type Molecules as Studied by Photoelectron Spectroscopy," Helvetica Chimica Acta, 65, 1743 (1982).

126. K. N. Houk: "Theory of Cycloadditions of Excited Aromatics to Alkenes," Pure & Appl. Chem., 54, 1633 (1982).

127. N. G. Rondan, M. N. Paddon-Row, P. Caramella, J. Mareda, P. H. Mueller, and K. N. Houk: "Origin of Huisgen's Factor "x": Staggering of Allylic Bonds Promotes Anomalously Rapid Exo attack on Norbornenes," J. Am. Chem. Soc., 104, 4974 (1982).

128. L. T. Scott, I. Erden, W. R. Brunsvold, K. N. Houk, and M. N. Paddon-Row: "Competitive [6+2], [4+2], and [2+2] Cycloadditions. An Experimental Classification of Two-Electron Cycloaddends," J. Am. Chem. Soc., 104, 3659 (1982).

129. M. N. Paddon-Row, N. G. Rondan, and K. N. Houk: "Staggered Models for Asymmetric Induction: Attack Trajectories and Conformations of Allylic Bonds from Ab Initio Structures of Addition Reactions," J. Am. Chem. Soc., 104, 7162 (1982).

130. Y. N. Gupta, M. J. Doa, and K. N. Houk: "Intramolecular [6+4] Cycloadditions: Intramolecular Control of Periselectivity," J. Am. Chem. Soc., 104, 7336 (1982).

131. A. Z. Bimanand, Y. N. Gupta, M. J. Doa, T. A. Eaton, K. N. Houk, and F. R. Fronczek: "Competition Between Endocyclic and Exocyclic Periselectivity in Cycloadditions of o-Xylylenes to Fulvenes," J. Org. Chem., 48, 403 (1983).

132. P. H. Mueller, N. G. Rondan, K. N. Houk, J. E. Gano, and M. S. Platz: "The Triplet Ground State of Di-tert-Butylcarbene," Tetrahedron Lett., 24, 485 (1983).

133. A. Z. Bimanand and K. N. Houk: "The Synthesis and Cycloadditions of C-Cyclopropyl Nitrones," Tetrahedron Lett., 24, 435 (1983).

134. K. N. Houk: "Theoretical Studies of the Stereoselectivities of Organic Reactions," Pure & Appl. Chem., 55, 277 (1983).

135. T. A. Eaton, K. N. Houk, S. F. Watkins, and F. R. Fronczek: "Geometries and Conformational Processes in Phencyclidine and a Rigid Adamantyl Analogue: Variable-Temperature NMR, X-ray Crystallographic, and Molecular Mechanics Studies," J. Med. Chem., 26, 479 (1983).

136. K. N. Houk, M. N. Paddon-Row, and N. G. Rondan: "The Origin of Syn Stereoselectivity in the SN2' Reaction," J. Mol. Struct. (Theochem), 103, 197 (1983).

137. K. N. Houk, N. G. Rondan, M. N. Paddon-Row, C. W. Jefford, P. T. Huy, P. D. Burrow, and K. D. Jordan: "Ionization Potentials, Electron Affinities, and Molecular Orbitals of 2-Substituted Norbornadienes. Theory of 1,2- and Homo-1,4-Carbene Cycloaddition Selectivities," J. Am. Chem. Soc., 105, 5563 (1983).

138. K. N. Houk, N. G. Rondan, and F. K. Brown: "Electronic Structures and Reactivities of Pyramidal Alkenes and Carbonyls," Israel J. Chem., 23, 3 (1983).

139. T.-C. Wu, J. Mareda, Y. N. Gupta, and K. N. Houk: "Selective Intramolecular [6+4] Cycloadditions of Aminodienylfulvenes," J. Am. Chem. Soc., 105, 6996 (1983).

140. K. N. Houk, N. G. Rondan, F. K. Brown, W. L. Jorgensen, J. D. Madura, and D. C. Spellmeyer: "Electronic Origins and Consequences of Pyramidalization of Asymmetric Alkenes in Ground and Triplet Excited States," J. Am. Chem. Soc., 105, 5980 (1983).

141. E. Vedejs, D. A. Perry, K. N. Houk, and N. G. Rondan: "Regiochemistry in Thiocarbonyl Diels-Alder Additions: Reversal of Selectivity by Substituent Effects in Thioaldehydes," J. Am. Chem. Soc., 105, 6999 (1983).

142. C.-Y. Liu, J. Mareda, and K. N. Houk: "Intramolecular [8+2] Cycloadditions of Alkenylheptafulvenes," J. Am. Chem. Soc., 105, 6714 (1983).

143. J. Mareda, N. G. Rondan, and K. N. Houk: "Transition Structure for the Reaction of a Carbenoid, LiCH2F, with Ethylene," J. Am. Chem. Soc., 105, 6997 (1983).

144. K. N. Houk and K. Yamaguchi: "Theory of 1,3-Dipolar Cycloadditions" in "1,3-Dipolar Cycloadditions," (A. Padwa, Editor) John Wiley & Sons, Inc., NY, 2, 407 (1984).

145. K. N. Houk: "Theoretical Studies of Alkene Pyramidalizations and Addition Stereoselectivities," in "Stereochemistry and Reactivity of Systems Containing p Electrons," (W. H. Watson, Editor) Verlag Chemie International, Dearfield Beach, FL, 1 (1984).

146. N. G. Rondan and K. N. Houk: "Ab Initio Transition Structures for 1,5-Sigmatropic Hydrogen Shifts of 1,3-Pentadiene and Cyclopentadiene," Tetrahedron Lett., 24, 2519 (1984).

147. P. Caramella, F. M. Albini, D. Vitali, N. G. Rondan, Y.-D. Wu, T. R. Schwartz, and K. N. Houk: "Stereoselectivities of Benzonitrile Oxide Cycloadditions to cis-Disubstituted Cyclopentenes and Dihydrofurans," Tetrahedron Lett., 25, 1875 (1984).

148. K. N. Houk, N. G. Rondan, Y.-D. Wu, J. T. Metz, and M. N. Paddon-Row: "Theoretical Studies of Stereoselective Hydroborations," Tetrahedron, 12, 2257 (1984).

149. K. N. Houk, S. R. Moses, Y.-D. Wu, N. G. Rondan, V. Jager, R. Schohe, and F. R. Fronczek: "Stereoselective Nitrile Oxide Cycloadditions to Chiral Allyl Ethers and Alcohols. The 'Inside Alkoxy' Effect," J. Am. Chem. Soc., 106, 3880 (1984).

150. M. E. Garst, V. A. Roberts, K. N. Houk, and N. G. Rondan: "'Even' Regioselectivity in [6+4] Cycloadditions of Unsymmetrical Tropones with Dienes," J. Am. Chem. Soc., 106, 3882 (1984).

151. K. N. Houk, N. G. Rondan, and J. Mareda: "Are p Complexes Intermediates in Halocarbene Cycloadditions?," J. Am. Chem. Soc., 106, 4291 (1984).

152. K. N. Houk and N. G. Rondan: "Origin of Negative Activation Energies and Entropy Control of Halocarbene Cycloadditions and Related Fast Reactions," J. Am. Chem. Soc., 106, 4293 (1984).

153. D. A. Dixon, R. A. Eades, R. Frey, P. G. Gassman, M. L. Hendewerk, M. N. Paddon-Row, and K. N. Houk: "Theoretical Evaluation of the Effect of Electron-Withdrawing Substituents on Carbocation Stabilities. Delocalization of Charge to the Carbonyl and Cyano Groups," J. Am. Chem. Soc., 106, 3885 (1984).

154. F. K. Brown and K. N. Houk: "The STO-3G Transition Structure of the Diels-Alder Reaction," Tetrahedron Lett., 41, 4609 (1984).

155. N. G. Rondan and K. N. Houk: "Transition Structures for the Reaction of Difluorocarbene with Propene," Tetrahedron Lett., 52, 5965 (1984). (4 pages)

156. W. Kirmse, N. G. Rondan, and K. N. Houk: "Stereoselective Substituent Effects on Conrotatory Electrocyclic Reactions of Cyclobutenes," J. Am. Chem. Soc. , 106, 7989 (1984).

157. P. v. R. Schleyer, T. Clark, A. J. Kos, G. W. Spitznagel, C. Rohde, D. Arad, K. N. Houk, and N. G. Rondan: "Structures and Stabilities of a-Hetero-Substituted Organolithium and Organosodium Compounds. Energetic Unimportance of Second-Row d-Orbital Effects," J. Am. Chem. Soc., 106, 6467 (1984).

158. G. A. Jeffrey, K. N. Houk, M. N. Paddon-Row, N. G. Rondan, and J. Mitra: "Pyramidalization of Carbonyl Carbons in Asymmetric Environments: Carboxylates, Amides, and Amino Acids," J. Am. Chem. Soc., 107, 321 (1985).

159. Y.-T. Lin and K. N. Houk: "Intramolecular Diels-Alder Reactions of 1,3,8-Nonatriene and 1,3,9-Decatriene," Tetrahedron Lett., 19, 2269 (1985).

160. T.-C. Wu and K. N. Houk: "Intramolecular Diels-Alder Reactions of Dienamines with Acrylates: Trends in Stereoselectivity upon Substitution," Tetrahedron Lett., 19, 2293 (1985).

161. F. K. Brown and K. N. Houk: "The Influence of Substitutent Induced Asynchronicity on the Stereochemistries of Intramolecular Diels-Alder Reactions," Tetrahedron Lett., 26, 2297 (1985).

162. F. K. Brown and K. N. Houk: "Torsional and Steric Control of Stereoselectivity in Isodicyclopentadiene Cycloadditions," J. Am. Chem. Soc., 107, 1971 (1985).

163. N. G. Rondan and K. N. Houk: "Theory of Stereoselection in Conrotatory Electrocyclic Reactions of Substituted Cyclobutenes," J. Am. Chem. Soc., 107, 2099 (1985).

164. K. N. Houk, N. G. Rondan, P. v. R. Schleyer, E. Kaufman, and T. Clark: "Transition Structures for Additions of LiH and MeLi to Ethylene and Acetylene," J. Am. Chem. Soc., 107, 2821 (1985).

165. K. N. Houk, N. G. Rondan, and J. Mareda: "Theoretical Studies of Halocarbene Cycloaddition Selectivities," Tetrahedron, 41, 1555 (1985).

166. Y.-T. Lin and K. N. Houk: "Intramolecular Diels-Alder Reactions of Ethyl 2,4,9-Decatrienoate and 2,4,10-Undecatrienoate," Tetrahedron Lett., 26, 2517 (1985).

167. Y. N. Gupta and K. N. Houk: "Diels-Alder Cycloaddition of Tetrachlorothiophene-S,S-Dioxide to Azulene," Tetrahedron Lett., 22, 2607 (1985).

168. T.-C. Wu and K. N. Houk: "Construction of Linearly Fused Tricyclopentanoids by Intramolecular [6+2] Cycloadditions of Fulvenes with Enamines," J. Am. Chem. Soc., 107, 5308 (1985).

169. E. Kaufman, P. v. R. Schleyer, K. N. Houk, and Y.-D. Wu: "Ab Initio Mechanisms for the Addition of CH3Li, HLi, and Their Dimers to Formaldehyde," J. Am. Chem. Soc., 107, 5560 (1985).

170. M. N. Paddon-Row and K. N. Houk: "Conformational Dependence of the Pyramidalization of Alkyl Radicals," J. Phys. Chem., 89, 3771 (1985).

171. M. N. Paddon-Row, D. J. Fox, J. A. Pople, K. N. Houk, and D. W. Pratt: "Dynamic Jahn-Teller Effects in CH4+. Location of the Transition Structures for Hydrogen Scrambling and Inversion," J. Am. Chem. Soc., 107, 7696 (1985).

172. K. N. Houk, L. T. Scott, N. G. Rondan, D. C. Spellmeyer, G. Reinhardt, J. L. Hyun, G. J. DeCicco, R. Weiss, M. H. M. Chen, L. S. Bass, J. Clardy, F. S. Jorgensen, T. A. Eaton, V. Sarkozi, C. M. Petit, L. Ng, and K. D. Jordan: "Pericyclynes: 'Exploded Cycloalkanes' with Unusual Orbital Interactions and Conformational Properties. MM2 and STO-3G Calculations, X-ray Crystal Structures, Photoelectron Spectra, and Electron Transmission Spectra," J. Am. Chem. Soc., 107, 6556 (1985).

173. K. N. Houk, R. A. Firestone, L. L. Munchausen, P. H. Mueller, B. H. Arison, and L. A. Garcia: "Stereospecificity of 1,3-Dipolar Cycloadditions of p-Nitrobenzonitrile Oxide to cis- and trans-Dideuterioethylene," J. Am. Chem. Soc., 107, 7227 (1985).

174. S. D. Kahn, H. J. Hehre, N. G. Rondan, and K. N. Houk: "Nature of the Migrating Group in 1,5-Sigmatropic Hydrogen Shifts," J. Am. Chem. Soc. , 107, 8291 (1986).

175. Y. N. Gupta, R. T. Patterson, A. Z. Bimanand, and K. N. Houk: "Synthesis of an Azulene Lactone by an Intramolecular [6+4] Cycloaddition," Tetrahedron Lett., 27, 295 (1986).

176. P. Magnus, J. Schultz, and K. N. Houk: "Diversion of an Intramolecular [2+4] Cycloaddition Reaction Into a [2+2] Pathway by Electrophilic Catalysis," Tetrahedron Lett., 27, 655 (1986).

177. W. E. Billups, K. N. Houk, and R. V. Stevens: "Stereochemistry and Reaction Mechanism," in "Investigations of Rates and Mechanisms of Reactions," (F. Bernasconi, Editor) John Wiley and Sons, Inc, NY, 6, 663 (1986).

178. K. N. Houk, M. N. Paddon-Row, N. G. Rondan, Y.-D. Wu, F. K. Brown, D. C. Spellmeyer, J. T. Metz, Y. Li, and R. J. Loncharich: "Theory and Modeling of Stereoselective Organic Reactions," Science, 231, 1108 (1986).

179. K. N. Houk, Y.-T. Lin, and F. K. Brown: "Evidence for the Concerted Mechanism of the Diels-Alder Reaction of Butadiene with Ethylene," J. Am. Chem. Soc., 108, 554 (1986).

180. K. N. Houk, H.-Y. Duh, Y.-D. Wu, and S. R. Moses: "Steric Models for Stereoselectivity of Nitrile Oxide Cycloadditions to Chiral Alkenes," J. Am. Chem. Soc., 108, 2754 (1986).

181. K. N. Houk and M. N. Paddon-Row: "Transition Structures for C- and O-Alkylation of Acetaldehyde Enolate. Stereoelectronic Effects and C/O Alkylation Ratios," J. Am. Chem. Soc., 108, 2659 (1986).

182. K. N. Houk, M. N. Paddon-Row, D. C. Spellmeyer, N. G. Rondan, and S. Nagase: "Theoretical Transition Structures for Radical Additions to Alkenes," J. Org. Chem., 51, 2874 (1986).

183. D. A. Smith, K. Sakan, and K. N. Houk: "Stereoselectivities of Thermal and Lewis Acid Catalyzed Intramolecular Diels-Alder Reactions of Internally Activated Dienophiles to Form 5-11 Membered Rings," Tetrahedron Lett., 27, 4877, (1986). (4 pages)

184. C.-Y. Liu, D. A. Smith, and K. N. Houk: "An Intramolecular [8+6] Cycloaddition," Tetrahedron Lett., 27, 4881, (1986).

185. W. Kirmse, K. Kund, E. Ritzer, A. E. Dorigo, and K. N. Houk: "Dramatic Differences in Intramolecular Reactivities of Singlet Arylcarbenes and Benzyl Cations," J. Am. Chem. Soc., 108, 6045, (1986).

186. S. Masamune, R. M. Kennedy, J. S. Petersen, K. N. Houk, and Y.-D. Wu: "Organoboron Compounds in Organic Synthesis 3. Mechanism of Asymmetric Reduction of Dialkyl Ketones with (R,R)-2,5-Dimethylborolane," J. Am. Chem. Soc., 108, 7404 (1986).

187. R. J. Loncharich, T. R. Schwartz, and K. N. Houk: "Theoretical Studies of Conformations of Acrolein, Acrylic Acid. Methyl Acrylate, and Their Lewis Acid Complexes," J. Am. Chem. Soc., 109, 14, (1987).

188. K. N. Houk and Yun-dong Wu: "Theory of Stereoselectivity of Nucleophilic Additions to Carbonyl Compounds" in "Stereochemistry of Organic and Bioorganic Transformations" (W. Bartmann, K. B. Sharpless; Editors), VCH Verlagsgesellschaft mbH, D-6940 Weinheim, West Germany, 7, 247 (1987).

189. Y.-D. Wu and K. N. Houk: "Transition Structures for Hydride Transfers," J. Am. Chem. Soc., 109, 906, (1987).

190. Y.-D. Wu and K. N. Houk: "Electronic and Conformational Effects on p-Facial Stereoselectivity in Nucleophilic Additions to Carbonyl Compounds," J. Am. Chem. Soc., 109, 908, (1987).

191. C.-Y. Liu and K. N. Houk: "Intramolecular [8+2] Cycloaddition and 10p-Electron Electrocyclization Reactions of an 8-Acylheptafulvene," Tetrahedron Lett., 28, 1367 (1987).

192. C.-Y. Liu and K. N. Houk: "Dependence of the Stereochemistries of Intramolecular [8+2] Cycloadditions of Alkenylheptafulvenes on Tetraenophile Stereochemistry," Tetrahedron Lett., 28, 1371 (1987).

193. A. E. Dorigo and K. N. Houk: "Transition Structures for Intramolecular Hydrogen Atom Transfers: The Energetic Advantage of Seven-Membered Over Six-Membered Transition Structures," J. Am. Chem. Soc., 109, 2195 (1987).

194. Y.-D. Wu and K. N. Houk: "Theoretical Transition Structures for Hydride Transfer to Methyleneiminium Ion from Methylamine and Dihydropyridine. On the Non-Linearity of Hydride Transfers," J. Am. Chem. Soc., 109, 2226 (1987).

195. D. C. Spellmeyer and K. N. Houk: "A Force-Field Model for Intramolecular Radical Additions," J. Org. Chem., 52, 959 (1987).

196. F. Jensen and K. N. Houk: "Correlated Transition Structure for the 1,5-Sigmatropic Hydrogen Shift," J. Am. Chem. Soc., 109, 3139 (1987).

197. D. P. Curran, B. H. Kim, H. P. Piyasena, R. J. Loncharich, and K. N. Houk: "Asymmetric Induction in Nitrile Oxide Cycloadditions to Optically Active Acrylates. Comparisons of Acrylate Conformations in Thermal and Acid-Catalyzed 1,3-Dipolar and Diels-Alder Cycloaddition Transition States," J. Org. Chem., Vol. 52, 2137 (1987).

198. A. E. Dorigo and K. N. Houk: "On the Origin of Proximity Effects on Reactivity: A Modified MM2 Model for the Rates of Acid Catalyzed Lactonizations of Hydroxyacids," J. Am. Chem. Soc., 109, 3698 (1987), and Additions and Corrections: A. E. Dorigo and K. N. Houk: "On the Origin of Proximity Effects on Reactivity: A Modified MM2 Model for the Rates of Acid Catalyzed Lactonizations of Hydroxyacids," J. Am. Chem. Soc., 110, 4878 (1988). (1 page)

199. F. K. Brown, K. N. Houk, D. J. Burnell, and Z. Valenta: "Modeling of Steric Control of Facial Stereoselectivity. Diels-Alder Cycloadditions of Unsymmetrically Substituted Cyclopentadienes," J. Org. Chem., 52, 3051 (1987).

200. K. Rudolf, D. C. Spellmeyer, and K. N. Houk: "Prediction and Experimental Verification of the Stereoselective Electrocyclization of 3-Formylcyclobutene," J. Org. Chem., 52, 3708 (1987).

201. Y.-D. Wu, K. N. Houk, and B. M. Trost: "Origin of Enhanced Axial Attack by Sterically Undemanding Nucleophiles on Cyclohexenones," J. Am. Chem Soc., 109, 5560 (1987).

202. A. E. Dorigo, D. W. Pratt, and K. N. Houk: "Origin of Methyl Conformational Preferences and Rotational Barriers in the Ground States, Excited Triplet States, Radical Cations, and Radical Anions of Molecules Having CH3-C=X Functionalities," J. Am. Chem. Soc., 109, 6591 (1987).

203. R. J. Loncharich and K. N. Houk: "Transition Structure of Ene Reactions of Ethylene and Formaldehyde with Propene," J. Am. Chem. Soc., 109, 6947 (1987).

204. Hewawasam Piyasena, Y. N. Gupta, Debabrata Mukherjee, and K. N. Houk: "Intramolecular Diels-Alder Reactions of Unsaturated Acylcyclopentadienes and Cyclopentadienecarboxylates," Tetrahedron Lett., 29, 135 (1988).

205. K. N. Houk and R. S. Sustmann: "Rolf Huisgen and the 1,3-Dipolar Cycloaddition," Huisgen 65th Birthday Vol., G. Boche, Ed., 1988.

206. Xuebao Wang and K. N. Houk: "Theoretical Elucidation of the Origin of the Acidity of Meldrum's Acid," J. Am. Chem. Soc., 110, 1870 (1988).

207. Robert L. Vance, Nelson G. Rondan, K. N. Houk, Frank Jensen, Weston Thatcher Borden, Andrew Komornicki, and Erich Wimmer: "Transition Structures for the Claisen Rearrangement," J. Am. Chem. Soc., 110, 2314 (1988).

208. Richard Loncharich and K. N. Houk: "Transition Structures for Homodienyl 1,5-Sigmatropic Hydrogen Shifts: Origin of the High Endo Stereoselectivity," J. Am. Chem. Soc., 110, 2089 (1988).

209. A. E. Dorigo and K. N. Houk: "On the Relationship Between Proximity and Reactivity. An Ab initio Study of the Flexibility of the OHo + CH4 Hydrogen Abstraction Transition State, and a Force-Field Model for the Transition States of Intramolecular Hydrogen Abstractions," J. Org. Chem., 53, 1650 (1988).

210. K. N. Houk, David C. Spellmeyer, Charles W. Jefford, C. G. Rimbault, Ying Wang, and R. D. Miller: "Electronic Control of the Stereoselectivities of Electrocyclic Reactions of Cyclobutenes Against Incredible Steric Odds," J. Org. Chem., 53, 2125 (1988).

211. Andrea E. Dorigo and K. N. Houk: "Proximity Effects on Organic Reactivity: Development of Force Fields from Quantum Chemical Calculations, and Applications to the Study of Organic Reaction Rates" in "Advances in Molecular Modeling," Vol. 1, pg. 135-187.

212. Debabrata Mukherjee, Yun-Dong Wu, Frank R. Fronczek, and K. N. Houk: "Experimental Tests of Models To Predict Nucleophilic Addition Stereochemistries," J. Am. Chem. Soc., 110, 3328 (1988).

213. David C. Spellmeyer and K. N. Houk: "Transition Structures of Pericyclic Reactions. Electron Correlation and Basis Set Effects on the Transition Structure and Activation Energy of the Electrocyclization of Cyclobutene to Butadiene," J. Am. Chem. Soc., 110, 3412 (1988).

214. Yi Li, Michael N. Paddon-Row, and K. N. Houk: "Transition Structures of Aldol Reactions," J. Am. Chem. Soc., 110, 3684 (1988).

215. K. Yamaguchi, Y. Takahara, T. Fueno, and K. N. Houk: "Extended Hartree-Fock (EHF) Theory of Chemical Reactions," Theoretica Chemica Acta, 73, 337 (1988).

216. R. J. Loncharich, E. Seward, S. B. Ferguson, F. K. Brown, F. Diederich, and K. N. Houk: "On the Origin of Cavity-Filling Conformations of Macrocycles: A 1H NMR Spectroscopic and Force-Field Computational Study," J. Org. Chem., 53, 3479 (1988).

217. Klaus Rudolf, Joel M. Hawkins, Richard J. Loncharich, and K. N. Houk: "Force-Field Modeling of Stereoselective Michael Additions of an Optically Active Amine and Its Lithium Amide to Acrylates," J. Am. Chem. Soc., 53, 3879 (1988).

218. D. J. Cram, J. Weiss, R. C. Helgeson, C. B. Knobler, A. E. Dorigo, and K. N. Houk: "Design Synthesis and Comparison of Crystal, Solution and Calculated Structures within a new Family of Cavitands," JCS Chem. Commun., 406 (1988).

219. K. Yamaguchi, F. Jensen, A. Dorigo, and K. N. Houk: "A Spin Correction Procedure for Unrestricted Hartree-Fock and Moller-Plesset Wavefunctions for Singlet Diradicals and Polyradicals," Chem. Phys. Lett., 149, 537-542 (1988).

220. W. T. Borden, R. J. Loncharich, and K. N. Houk: "Synchronicity in Multibond Reactions," Ann. Rev. Phys. Chem., 39, 213 (1988).

221. G. Stork, R. L. Polt, Yi Li, and K. N. Houk: "Theoretical Studies of the Lithiation of Enamines," J. Am. Chem. Soc., 110, 8360 (1988).

222. Günter Hömberger, Andrea E. Dorigo, Wolfgang Kirmse, and K. N. Houk: "Rapid Intramolecular Addition Reactions of Triplet Arylcarbenes," J. Am. Chem. Soc., 111, 475 (1989).

223. Yi Li and K. N. Houk: "Transition Structures for the Allylboration Reactions of Formaldehyde by Allylborane and Allylboronic Acid," J. Am. Chem. Soc., 111, 1236 (1989).

224. Lorenzo Dal Bo, Marco De Amici, Carlo De Micheli, Remo Gandolfi, and K. N. Houk: "Stereoselectivities of Mesitonitrile Oxide Cycloadditions to 7-Substituted Norbornadienes," Tetrahedron Lett., 30, 807 (1989).

225. R. J. Loncharich, F. K. Brown, and K. N. Houk: "Transition Structures of the Diels-Alder Reaction of Butadiene with Acrolein," J. Org. Chem., 54, 1129 (1989).

226. K. N. Houk: "Stereoselective Electrocyclizations and Sigmatropic Shifts of Strained Rings: Torquoelectronics!" in "Strain and Its Implications in Organic Chemistry," (A. de Meijere and S. Blechert, Editors), 25 (1989).

227. K. N. Houk: "Ab Initio and Empirical Computations of Mechanism and Stereoselectivity," Pure & Appl. Chem., 61, 643 (1989).

228. Michael D. Miller, Frank Jensen, O. L. Chapman, and K. N. Houk: "The Influence of Basis Sets and Electron Correlation on Theoretically Predicted Infrared Intensities," J. Phys. Chem., 93, 4495 (1989).

229. Yi Li and K. N. Houk: "Theoretical Assessments of the Basicity and Nucleophilicity of Carboxylate Syn and Anti Lone Pairs," J. Am. Chem. Soc., 111, 4505 (1989).

230. Andrzej B. Buda, Ying Wang, and K. N. Houk: "Acid-Base Controlled Torquoselectivity: Theoretical Predictions of the Stereochemical Course of the Electrocyclic Reactions of Cyclobutene-3-carboxylic Acid and the Conjugate Base and Acid," J. Org. Chem., 54, 2264 (1989).

231. Yi Li, Rudolph A. Abramovitch, and K. N. Houk: "Relationship of Conformational Effects in Phenyloxenium and Phenylnitrenium Cations to Intramolecular Reactivities. Ab Initio Electronic Structures," J. Org. Chem., 54, 2911 (1989).

232. David C. Spellmeyer, K. N. Houk, Nelson G. Rondan, R. D. Miller, Lothar Franz, and G. N. Fickes: "Experimental and Theoretical Studies of Substituent Effects on an Orbital Symmetry Forbidden Electrocyclization," J. Am. Chem. Soc., 111, 5356 (1989).

233. Andrea E. Dorigo, Yi Li, and K. N. Houk: "Theoretical Studies of the Rotational Barriers of Benzyl Cation, Radical and Anion, and of Singlet and Triplet Phenylcarbene," J. Am. Chem. Soc., 111, 6942 (1989).

234. Andrea E. Dorigo, K. N. Houk, and Theodore Cohen: "Unexpected Regioselectivity in the Reductive Cleavage of Epoxides: A Theoretical Rationalization," J. Am. Chem. Soc., 111, 8976 (1989).

235. François Diederich, Yves Rubin, Carolyn B. Knobler, Robert L. Whetten, Kenneth E. Schriver, Kendall N. Houk, and Yi Li: "All-Carbon Molecules: Evidence for the Generation of Cyclo[18]carbon from a Stable Organic Precursor," Science, 245, 1088 (1989).

236. K. N. Houk, Richard J. Loncharich, James F. Blake, and William L. Jorgensen: "Substituent Effects and Transition Structures for Diels-Alder Reactions of Butadiene and Cyclopentadiene with Cyanoalkenes," J. Am. Chem. Soc., 111, 9172 (1989).
237. E. Adam Kallel and K. N. Houk: "Theoretical Predictions of Torquoselectivity in Pentadienyl Cation Electrocyclizations," J. Org. Chem., 54, 6006 (1989).

238. J. D. Evanseck, J. Mareda, and K. N. Houk: "A Theoretical Investigation of Intramolecular 1,4- and 1,2-Carbene Cycloadditions," J. Am. Chem. Soc., 112, 73 (1990).

239. Yi Li, Michael N. Paddon-Row, and K. N. Houk: "Transition Structures for the Aldol Reactions of Anionic, Lithium, and Boron Enolates," J. Org. Chem., 55, 481 (1990).

240. Martin Saunders, K. N. Houk, Yun-Dong Wu, W. Clark Still, Mark Lipton, George Chang, and Wayne C. Guida: "Conformations of Cycloheptadecane. A Comparison of Methods for Conformational Searching," J. Am. Chem. Soc., 112, 1419 (1990).

241. Yi Li, Yves Rubin, Françios Diederich, and Kendall N. Houk: "Electronic and Structural Properties of the Cyclobutenodehydroannulenes," J. Am. Chem. Soc., 112, 1618 (1990).

242. Xuebao Wang and K. N. Houk: "Carbenoid Character in Transition Structures for Reactions of Ketenes with Alkenes," J. Am. Chem. Soc., 112, 1754 (1990).

243. David A. Hrovat, Weston Thatcher Borden, Robert L. Vance, Nelson G. Rondan, K. N. Houk, and Keiji Morokuma: "Ab Initio Calculations of the Effects of Cyano Substituents on the Cope Rearrangement," J. Am. Chem. Soc., 112, 2018 (1990).

244. Yun-Dong Wu, K. N. Houk, and James A. Marshall: "Transition Structure for the [2,3]-Wittig Rearrangement and Analysis of Stereoselectivities," J. Org. Chem., 55, 1421 (1990).

245. K. N. Houk, John A. Tucker, and Andrea E. Dorigo: "Quantitative Modeling of Proximity Effects on Organic Reactivity," Acc. Chem. Res., 23, 107 (1990).

246. Xuebao Wang, Yi Li, Yun-Dong Wu, Michael N. Paddon-Row, Nelson G. Rondan, and K. N. Houk: "Ab Initio Transition Structures for Hydroborations of Alkenes, Allenes, and Alkynes by Borane, Diborane, Methylborane, Methylfluoroborane, and Dimethylborane," J. Org. Chem., 55, 2601 (1990).

247. Yi Li, Xuebao Wang, Frank Jensen, K. N. Houk, and George A. Olah: "Energies and Properties of Ions Involved in Electrophilic Halogenations: Singlet and Triplet States of Halogen Cations (X+, X3+, and X42+) and Hydrohalonium Ions (HX2+ and H2X+)," J. Am. Chem. Soc., 112, 3922 (1990).

248. David M. Birney and K. N. Houk: "Transition Structures of the Lewis Acid Catalyzed Diels-Alder Reaction of Butadiene with Acrolein. The Origins of Selectivity," J. Am. Chem. Soc., 112, 4127 (1990).

249. Yun-Dong Wu, W. Kirmse, and K. N. Houk: "Geminal Group Interactions," J. Am. Chem. Soc., 112, 4557 (1990).

250. Yun-Dong Wu and K. N. Houk: "Theoretical Studies of Rotational Barriers of Heteroatom Derivatives of Methanol," J. Phys. Chem., 94, 4856 (1990).

251. Kunio Sakan, Stefan A. Babirad, Douglas A. Smith, and K. N. Houk: "Alkaline Hydrolysis of Some Erythronolide A Derivatives," Tetrahedron Lett., 26, 3687 (1990).

252. John A. Tucker, K. N. Houk, and Barry M. Trost: "Computational Modeling of Stereoselectivity in the Diels-Alder Reactions of Dienol Esters of O-Methylmandelic Acid and the Question of p-Stacking," J. Am. Chem. Soc., 112, 5465 (1990).

253. J. D. Evanseck and K. N. Houk: "Theoretical Predictions of Activation Energies for 1,2-Hydrogen Shifts in Singlet Carbenes," J. Phys Chem., 94, 5518 (1990).

254. Ying Wang, Debabrata Mukherjee, David Birney, and K. N. Houk: "Synthesis and Reactions of Ester-Substituted Fulvenes. A New Route to D9(12)-Capnellene," J. Org. Chem., 55, 4504 (1990).

255. E. Adam Kallel, Ying Wang, David C. Spellmeyer, and K. N. Houk: "Electrocyclic Ring Openings of Dialkylcyclobutenes: Anomalies Explained," J. Am. Chem. Soc., 112, 6759 (1990).

256. Andrea E. Dorigo, M. E. McCarrick, Richard J. Loncharich, and K. N. Houk: "Transition Structures for Hydrogen Atom Transfers to Oxygen. Comparisons of Intermolecular and Intramolecular Processes, and Open- and Closed-Shell Systems," J. Am. Chem. Soc., 112, 7508 (1990).

257. Stephen S. Wong, Michael N. Paddon-Row, Yi Li, and K. N. Houk: "Transition Structures for Conjugate and Carbonyl Additions of Cyanide to s-cis and s-trans-Acrolein. An ab Initio MO Study," J. Am. Chem. Soc., 112, 8679 (1990).

258. J. D. Evanseck and K. N. Houk: "Stereoselectivity of Hydrogen 1,2-Shifts in Singlet Alkylcarbenes: A Quantitative Theoretical Assessment of Ground-State Orbital Alignment and Torsional and Steric Effects," J. Am. Chem. Soc., 112, 9148 (1990).

259. K. N. Houk, Paul H. Mueller, Yun-Dong Wu, Paul H. Mazzocchi, David Shook, and Frederick Khachik: "Cycloadditions of Hexachlorocyclopentadiene to 7-Substituted Norbornadienes: Remote Substituent Effects on Reactivity and Stereoselectivity," Tet. Lett., 31, 7285 (1990).

260. K. N. Houk, Yun-Dong Wu, Paul H. Mueller, Pierluigi Caramella, Michael N. Paddon-Row, Shigeru Nagase, and Paul H. Mazzocchi: "Theory of Rates and Stereoselectivities of Cycloadditions to 7-Substituted Norbornadienes," Tet. Lett., 31, 7289 (1990).

261. Charles W. Jefford, Ying Wang, and K. N. Houk: "Assignment of the Configuration of Disubstituted 1,3-Dienes by Nuclear Overhauser Effect Measurements," J. Org. Chem., 56, 856 (1991).

262. Douglas A. Smith and K. N. Houk: "LiBF4: A Mild Lewis Acid for Intramolecular Diels-Alder Reactions," Tet. Lett., 32, 1549 (1991).

263. Yun-Dong Wu and K. N. Houk: "Theoretical Evaluation of Conformational Preferences of NAD+ and NADH: An Approach to Understanding the Stereospecificity of NAD+/NADH-Dependent Dehydrogenases," J. Am. Chem. Soc., 113, 2353 (1991).

264. Kunio Sakan, Douglas A. Smith, Stefan A. Babirad, Frank R. Fronczek, and K. N. Houk: "Stereoselectivities of Intramolecular Diels-Alder Reactions. Formation of the Taxane Skeleton," J. Org. Chem., 56, 2311 (1991).

265. J. L. Broeker and K. N. Houk: "MM2 Model for the Intramolecular Additions of Acyl-Substituted Radicals to Alkenes," J. Org. Chem., 56, 3651 (1991).

266. Yun-Dong Wu, K. N. Houk, Josefa Florez, and Barry M. Trost: "Theoretical Studies of Stereoselectivities of Nucleophilic 1, 2~Additions to Cyclohexenones. Transition Structures and Force-Field Models for Metal Hydride and Keteniminate Additions to Ketones," J. Org. Chem., 56, 3656 (1991).

267. Hendrik Zipse, Jianing He, K. N. Houk, and Bernd Giese: "On the Transition States of Electrophilic Radical Additions to Alkenes," J. Am. Chem. Soc., 113, 4324 (1991).

268. Jeffrey L. Broeker, Reinhard W. Hoffmann, and K. N. Houk: "Conformational Analysis of Chiral Alkenes and Oxonium Ions: Ab Initio Molecular Orbital Calculations and an Improved MM2 Force Field," J. Am. Chem. Soc., 113, 5006 (1991).

269. Yun-Dong Wu, John A. Tucker, and K. N. Houk: "Stereoselectivities of Nucleophilic Additions to Cyclohexanones Substituted by Polar Groups. Experimental Investigation of Reductions of trans-Decalones and Theoretical Studies of Cyclohexanone Reductions. The Influence of Remote Electrostatic Effects," J. Am. Chem. Soc., 113, 5018 (1991).

270. Yi Li, Robin L. Garrell, and K. N. Houk: "Mechanism of Cis-Trans Isomerizations of Amide and Peptide Excited States," J. Am. Chem. Soc., 113, 5895 (1991).

271. Yun-Dong Wu and K. N. Houk: "Theoretical Studies of Transition Structures and Stereoselectivities of the [2,3]-Wittig Rearrangement of Sulfur Ylides," J. Org. Chem., 56, 5657 (1991).

272. Victoria Alcázar Montero, Laura Tomlinson, K. N. Houk, and François Diederich: "Selective a, w-Dicarboxylic Acid Recognition in a Chiral Cleft Shaped by the 9,9'-Spirobifluorene Unit," Tet. Lett., 32, 5309 (1991).

273. Margaret A. Mc Carrick, Yun-dong Wu, and K. N. Houk: "Exo-Lone-Pair Effect on Hetero-Diels-Alder Cycloaddition Stereochemistry," J. Am. Chem. Soc., 114, 4, (1992).

274. Joey W. Storer and K. N. Houk: "Is Triquinacene Homoaromatic? An MM3 Study of Triquinacene and its Hydrogenation Products," J. Am. Chem. Soc., 114, 1165-1168. (1992).

275. Yung-Dong Wu and K. N. Houk: "Ab Initio Calculations on Potential Intermediates in Metal Reductions of Carbonyl Compounds. Stereochemical Considerations," J. Am. Chem. Soc., 114, 1656-61 (1992).

276. Y.-D. Wu, Y. Wang, and K. N. Houk: "A New Model for the Stereoselectivities of Dihydroxylations of Alkenes by Chiral Diamine Complexes of Osmium Tetroxide," J. Org. Chem., 57, 1362-69 (1992).

277. Y.-D. Wu, K. N. Houk, J. S. Valentine, and W. Nam: "Is Intramolecular Hydrogen-Bonding Important for Bleomycin Reactivity? A Molecular Mechanics Study," Inorg. Chem., 31, 718-20 (1992).

278. Satomi Niwayama and K. N. Houk: "Competition Between Ester and Formyl Groups for Control of Torquoselectivity in Cyclobutene Electrocyclic Reactions," Tet. Lett., 33, 883-886 (1992).

279. Bert E. Thomas IV, R. J. Loncharich, and K. N. Houk: "Force Field Modeling of Transition Structures of Ene Reactions and Ab Initio Transition Structures for an Activated Enophile," J. Org. Chem. 57, 1354-62 (1992).

280. Javier González and K. N. Houk: "Ab Initio Transition Structures for Diels-Alder Reactions of 2-Azabutadiene with Alkenes and Alkynes: Effects of Substituents, the Aza Group, and Catalysis on Reactivity ," J. Org. Chem., 57, 3031-37 (1992).

281. Charles W. Jefford, Gerald Bernardinelli, Ying Wang, David C. Spellmeyer, Andrzej Buda, and K. N. Houk: "Torquoselectivity in the Electrocyclic Conversion of Benzocylobutenes to o-Xylylenes," J. Am. Chem. Soc., 114, 1157-1165 (1992).

282. William L. Jorgensen, Toan B. Nguyen, Elizabeth M. Sanford, Ito Chao, K. N. Houk, and François Diederich: "Enhanced View of Structure and Binding for Cyclophane-Arene Complexes through Joint Theoretical and Experimental Study," J. Am. Chem. Soc., 114, 4003-4 (1992).

283. François Diederich, David B. Smithrud, Elizabeth M. Sanford, Tara B. Wyman, Stephen B. Ferguson, Daniel R. Carcanague, Ito Chao, and K. N. Houk: "Solvent Effects in Molecular Recognition," Acta Chem. Scan., 46, 205-215 (1992).

284. Laura Raimondi, Frank K. Brown, Javier Gonzalez, and K. N. Houk: "Empirical Force-Field Models for the Transition of Intramolecular Diels-Alder Reactions Based Upon ab initio Transition Structures," J. Am. Chem. Soc., 114, 4796 (1992).

285. Javier Gonzalez, E. C. Taylor, and K. N. Houk: "Why Are Isoxazoles Unreactive in Diels-Alder Reactions? An ab Initio Computational Study," J. Org. Chem., 57, 3753-55 (1992).

286. K. N. Houk, Yi Li, and J. D. Evanseck, "Transition Structures of Hydrocarbon Pericyclic Reactions," Angew. Chemie, 104, 711-739 (1992), Int. Ed. Engl., 31, 682-708 (1992).

287. Frank K. Brown, Laura Raimondi, Yun-dong Wu, and K. N. Houk: "A Force Field Model for the Transition Structures of Intramolecular Nitrile Oxide Cycloadditions," Tet. Lett., 33, 4405-4408 (1992).

288. Bert E. Thomas IV and K. N. Houk: "Theoretical Structures of Methylenecyclopropane-2-Carboxamide and Related Three-Membered Rings with Exocyclic Unsaturation. The Origin of a Ground State Distortion," J. Org. Chem., 57, 4437-4440 (1992).

289. Laura Raimondi, Yun-dong Wu, Frank K. Brown, and K. N. Houk: "The 'Inside Alkoxy Effect' in Intramolecular Nitrile Oxide Cycloadditions: Ab Initio and Force Field Modeling," Tet. Lett., 33., 4409-4412 (1992).

290. Frank K. Brown, U. Chandra Singh, Peter A. Kollman, Laura Raimondi, K. N. Houk, and Charles W. Bock: "A Theoretical Study of Intramolecular Diels-Alder and 1,3-Dipolar Cycloaddition Stereoselectivity Using ab initio Methods, Semiempirical Methods, and a Tandem Quantum Mechanics-Molecular Mechanics Method," J. Org. Chem., 57, 4862-4869 (1992).

291. W. Damm, B. Giese, J. Hartrung, T. Hasskerl, K. N. Houk, O. Huter, and H. Zipse: "Diastereofacial Selectivity in Reactions of Substituted Cyclohexyl Radicals. An Experimental and Theoretical Study," J. Am. Chem. Soc., 114, 4067-4079 (1992).

292. Yun-dong Wu, K. N. Houk, and M. N. Paddon-Row: "Effect of Torsional Strain and Electrostatic Interactions on the Stereochemistry of Nucleophilic Additions to Cyclohexanone and Related Systems," Angew. Chem. Int. Ed. Engl., 31, 1019-1021 (1992).

293. K. N. Houk, Susan M. Gustafson, and Kersey A. Black: "Theoretical Secondary Kinetic Isotope Effects and the Interpretation of Transition State Geometries. 1. The Cope Rearrangement," J. Am. Chem. Soc., 114, 8565-8572 (1992).

294. M. N. Paddon-Row, Yun-dong Wu, and K. N. Houk: "Electrostatic Control of the Stereochemistry of Nucleophilic Additions Substituted 7-Norbornanones," J. Am. Chem. Soc., 114, 10638-10639, (1992).

295. Frank A. L. Anet, Darón I. Freedberg, Joey W. Storer, and K. N. Houk: "On the Potential Energy Surface for Ring Inversion in Cyclohexene and Related Molecules," J. Am. Chem. Soc., 114, 10969-10971 (1993).

296. Bert E. Thomas IV and K. N. Houk: "Tuning Exo/Endo Stereoselectivity in Ene Reactions," J. Am. Chem. Soc., 115, 790-792 (1993).

297. John E. Eksterowicz and K. N. Houk: "Transition Structures for Radical Hydrogen Abstractions and Lithium Hydride Additions: Similitudes and Divarications," Tet. Lett., 34, 427-430 (1993).

298. Yun-Dong Wu and K. N. Houk: "Theoretical Study of Conformational Features of NAD+ and NADH Analogs: Protonated Nicotinamide and 1,4-Dihydronicotinamide," J. Org. Chem., 58, 2043-2045 (1993).

299. Bert E. Thomas IV, J. D. Evanseck, and K. N. Houk: "Electrocyclic Reactions of 1-Substituted 1,3,5,7-Octatetraenes. An ab Initio Molecular Orbital Study of Torquoselectivity in Eight-Electron Electrocycylizations," J. Am. Chem. Soc., 115, 4165-4169 (1993).

300. K. N. Houk, John E. Eksterowicz, Yun-dong Wu, Christopher D. Fugelsang, and Darren B. Mitchell: "Conformational Preferences of the O-C-C-C Unit in Acyclic and Cyclic Systems. The Exo-Deoxoanomeric Effect and Related Phenomena," J. Am. Chem. Soc., 115, 4170-4177 (1993).

301. Keepyung Nahm, Yi Li, Jeffrey D. Evanseck, K. N. Houk, and Christopher S. Foote: "Structures and Energies of Intermediates in the Reactions of Singlet Oxygen with Organic Phosphines and Sulfides," J. Am. Chem. Soc., 115, 4879-4884 (1993).

302. Margaret A. McCarrick, Yun-dong Wu, and K. N. Houk: "Hetero-Diels-Alder Reaction Transition Structures: Reactivity, Stereoselectivity, Catalysis, Solvent Effects, and the exo-Lone-Pair Effect," J. Org. Chem., 58, 3330-3343 (1993).

303. Kensuke Nakamura and K. N. Houk: "Theoretical Study of Mechanism and Stereoselectivity of the Ring Opening of Formyloxirane," Heterocycles, 35, 631-634 (1993).

304. Robert R. Fraser, Fanzui Kong, Maria Stanciulescu, Yun-dong Wu, and K. N. Houk: "Experimental and Theoretical Studies of Acid-Catalyzed 18O Exchange Rates of Conformationally Rigid Ketones. Is the Antiperiplanar Effect Important?" J. Org. Chem., 58, 4431-4440 (1993).

305. Satomi Niwayama and K. N. Houk: "Lewis Acid Reversal of the Torquoselectivity of the Electrocyclic Ring Opening of 3-Acetylcyclobutene," Tet. Lett., 34, 1251-1254 (1993).

306. Yun-dong Wu, Yi Li, Jim Na, and K. N. Houk: "Reagent-Specific Electrostatic Effects on Electrophilic ?-Facial Stereoselectivity. Interpretation of the Stereochemical Variation of Electrophilic Additions to 7-Isopropylidenebenzonobornenes," J. Org. Chem., 58, 4625-4628 (1993).

307. Yi Li and K. N. Houk: "Diels-Alder Dimerization of 1,3-Butadiene: An ab Initio CASSCF Study of the Concerted and Stepwise Mechanisms and Butadiene-Ethylene Revisited," J. Am. Chem. Soc., 115, 7478-7485 (1993).

308. J. Na, K. N. Houk, C. G. Shevlin, K. D. Janda, and R. A. Lerner: "The Energetic Advantage of 5-Exo Versus 6-Endo Epoxide Openings - A Preference Overwhelmed by Antibody Catalysis," J. Am. Chem. Soc., 115, 8453-8454 (1993).

309. V. E. Gouverneur, K. N. Houk, B. De Pascual-Teresa, B. Beno, K. D. Janda, and R. A. Lerner: "Control of the Exo-Pathway and Endo-Pathway of the Diels Alder Reaction by Antibody Catalysis," Science, 262, 204-208 (1993).

310. Joey W. Storer and K. N. Houk: "Origin of Anomalous Kinetic Parameters in Carbene 1,2-Shifts by Direct Dynamics," J. Am. Chem. Soc., 115, 10426-7 (1993).

311. Yun-dong Wu and K. N. Houk: "Theory of Gas-Phase and Solution Stereoselectivities of Hydride Reductions of Cyclohexanone Derivatives by Silicon Hydrides," J. Am. Chem. Soc., 115, 10992-10993 (1993).

312. John E. Eksterowitz and K. N. Houk: "Transition-State Modeling with Empirical Force Fields," Chem. Rev., 93, 2439-2461 (1993).

313. Takashi Takahashi, Makoto Nakazawa, Yasuharu Sakamoto, and K. N. Houk: "A (3+2)-Cycloaddition Approach to 1a, 2b, 25-Trihydroxyvitamin D3 A Ring Synthon.,"Tet. Lett., 34, 4075-4078 (1993).

314. Y. D. Wu and K. N. Houk: "Theoretical Studies of the Hydration of Metaphosphate with One, Two and Three Molecules of Water," J. Am. Chem. Soc., 115, 11997-12002 (1993).

315. B. E. Thomas, J. D. Evanseck, and K. N. Houk: "Transition Structures of the Electrocyclic Reactions of cis,cis,cis-1,2,3-Cyclooctatriene," Israel Journal of Chemistry, 33, 287-293 (1993).

316. M. M. Gugelchuk and K. N. Houk: "Stereoselective Organometallic Reactions - A Force Field Study of Pi-Allyl Intermediates in Nickel(0) - Catalyzed Cycloadditions," J. Am. Chem. Soc., 116, 330-339 (1994).

317. B. De Pascual-Teresa and K. N. Houk: "Stereoselectivities of Thermal and Lewis Acid Catalyzed Diels-Alder Reactions of 1,2,2-Trimethylpropyl Acrylate with Cyclopentadiene," Tetradedron Lett., 35, 231-232 (1994).

318. S. Niwayama, K. N. Houk, and T. Kusumi: "Competition Between Carbomethoxy and Carboxyl in Electrocyclic Opening of a 3,3-Disubstituted Cyclobutene," Tetrahedron Lett., 35, 527-530 (1994).

319. Michael J. Martinelli, Barry C. Peterson, Vien V. Khau, Darrell R. Hutchinson, M. Robert Leanna, James E. Audia, James J. Droste, Yun-dong Wu, and K. N. Houk: "Stereoselective Epoxidations and Electrophilic Additions to Partial Ergot Alkaloids and Conformationally-Fixed Styrenes. Experimental and Theoretical Modeling Evidence for the Importance of Torsional Steering as a Stereocontrol Element," J. Org. Chem., 59, 2204-2210 (1994).

320. K. Mikami, T. Uchida, T. Hirano, Y. D. Wu, and K. N. Houk: "Different Transition Structures for [2,3]-Wittig Rearrangements of Stabilized and Unstabilized Allyloxy Methylanions - Rationale for the Dichotomous Sense of Stereoselection," Tetrahedron, 50, 5917-5926 (1994).

321. K.N. Houk, Yi Li, J. W. Storer, L. Raimondi, and B. Beno: "Concerted and Stepwise Mechanisms in Cycloaddition Reactions: Potential Surfaces and Isotope Effects,"J. Chem. Soc. Faraday Trans., 90, 1599-1604 (1994).

322. K. N. Houk: "General Discussion. Symposium on Potential-Energy Surface and Organic Reaction Paths. Oxford, December 15-17, 1993." J. Chem. Soc. Faraday Trans., 90, 1605-1616, (1994).

323. J. W. Storer, L. Raimondi, and K. N. Houk: "Theoretical Secondary Kinetic Isotope Effects and the Interpretation of Transition State Geometries. 2. The Diels-Alder Reaction Transition State Geometry," J. Am. Chem. Soc., 116, 9675-9683 (1994).

324. K. P. Eurenius and K.N. Houk: "Rational vs. Random Parameters in Transition State Modeling: MM2 Transition State Models for Intramolecular Hydride Transfers," J. Am. Chem. Soc., 116, 9943-9946 (1994).

325. O. Wiest, K. A. Black, and K. N. Houk: "Density Functional Theory Isotope Effects and Activation Energies for Cope and Claisen Rearrangements," J. Am. Chem. Soc., 116, 10336-10337 (1994).

326. Jeffrey D. Evanseck, K. N. Houk, James M. Briggs, and William L. Jorgensen: "Quantification of Solvent Effects on the Acidities of Z and E Esters from Fluid Simulations," J. Am. Chem. Soc., 116, 10630-10638 (1994).

327. K. N. Houk, Yi Li, M. A. McAllister, George O'Doherty, Leo A. Paquette, Willem Siebrand, and Zorka K. Smededarchina: "Mechanistic Analysis of Double Hydrogen Dyotropy in syn-Sesquinobornene Disulfones. A Combined Kinetic and Theoretical Evaluation of Primary Deuterium Isotope Effects," J. Am. Chem. Soc., 116, 10895-10913 (1994).

328. Jeffrey D. Winkler, Sanghee Kim, Kevin R. Condroski, Amparo Asensio, and K. N. Houk: "Stereoselective Synthesis of Polycyclic Ring Systems via the Tandem Diels-Alder Reaction," J. Org. Chem., 59, 6879-6881 (1994).

329. M. A. Garcia-Garibay, S. H. Shin, I. Chao, S. I Khan, and K. N. Houk: "Solid-State C-13 CPMAS NMR and Molecular Mechanics Study of Conformational Recognition in Mixed Crystals of 2-Phenylalkyl Ketones," Chemistry of Materials, 6 , 1267-1306 (1994).

330. O. Wiest and K. N. Houk: "On the Transition State of the Chorismate-Prephenate Rearrangement," J. Org. Chem., 59, 7582-7584 (1994).

331. K. N. Houk: "Theory of Acids and Bases. I. Relationships between Structure and Acidity and Basicity. II. Theory of Medium Effects on Acidity and Basicity." in "Acidity and Basicity of Solids: Theory, Assessment, and Utility," J. Fraissard, L. Petrakis, Ed., Kluwer, Dordrecht, 1994.

332. Hi Young Yoo and K. N. Houk: "Transition Structures and Kinetic Isotope Effects for the Claisen Rearrangement," J. Am. Chem. Soc., 116, 12047-12048 (1994).

333. K. N. Houk, J. Gonzalez, and Yi Li: "Pericyclic Reaction Transition States: Passions and Punctilios, 1935-1995," Accounts Chem. Research, 28, 81-90 (1995).

334. K. Nakamura and K. N. Houk: "Substituent Effects on Torquoselectivity. Computational Investigations of the Thermal Ring Openings of Cyclobutenes Fused to Substituted Cyclohexenes," J. Org. Chem. 60, 686-691 (1994).

335. Kensuke Nakamura and K. N. Houk: "Mechanism and Thermodynamics of Guest Escape from a Carcerand," J. Am. Chem. Soc., 117, 1853-1854 (1994).

336. Jeffrey L. Broeker, Anna J. Belk, John E. Eksterowicz, and K. N. Houk: "The Origin of Regioselectivity in Photocycloadditions of Triplet Cyclohexenones to Alkenes," J. Am. Chem. Soc., 117, 1847-1848 (1995).

337. Leif P. Olson, Yi Li, K. N. Houk, A. Jerry Kresge, and Lawrence J. Schaad: "Theoretical Analysis of Secondary Kinetic Isotope Effects in C-N Rotation of Amides," J. Am. Chem. Soc., 117, 2992-2997 (1995).

338. Dietmar A. Plattner and K. N. Houk: "C18 is a Polyyne," J. Am. Chem. Soc., 117, 15, 4405-4406 (1995).

339. B. De Pascual-Teresa, J. Gonzalez, A. Asensio, and K. N. Houk: "Ab Initio-Based Force Field Modeling of the Transition States and Steroselectivities of Lewis Acid-Catalyzed Asymmetric Diels-Alder Reactions," J. Am. Chem. Soc., 117, 4347-4356 (1995).

340. Yun-Dong Wu, David K. W. Lai, and K. N. Houk: "Transition Structures of Hydride Transfer Reactions of Protonated Pyridinium Ion with 1,4-Dihydropyridine and Pronoted Nicotinamide with 1,4 -Dihydronicotinamide," J. Am. Chem. Soc., 117, 4100-4108 (1995).

341. James M. Coxon, K. N. Houk, and Richard T. Luibrand: "Factors which Control p-Facial Selection in the Reduction of 5-Substituted Adamantanones," J. Org. Chem., 60, 418-427 (1995).

342. Hiroaki Sasai, Takayoshi Arai, Yoshinori Satow, K. N. Houk, and Masakatsu Shibasaki: "The First Hetero-Bimetallic Multifunctional Asymmetric Catalyst," J. Am. Chem. Soc., 117, 6194-6198 (1995).

343. Satomi Niwayama, Ying Wang, and K. N. Houk: "The Torquoselectivity of Electrocyclic Reactions of 3-Donor-3-Acceptor-Substituted Cyclobutenes," Tetrahedron Letters, 36, 6201-6204 (1995).

344. O. Wiest, K. N. Houk, K. A. Black, and B. Thomas IV: "Secondary Kinetic Isotope Effects of Diastereotopic Protons in Pericylic Reactions: A New Mechanistic Probe," J. Am. Chem. Soc., 117, 8594-8599 (1995).

345. Dietmar A. Plattner, Yi Li, and K. N. Houk: "Modern Computational and Theoretical Aspects of Acetylene Chemistry," in "Modern Acetylene Chemistry," F. N. Diedrich and P. J. Stang, Ed., VCH, Weinheim, Germany, 1995.

346. J. D. Evanseck, B. E. Thomas IV, D. C. Spellmeyer, and K. N. Houk: "Transition Structures of Thermally Allowed Disrotatory Electrocyclizations. The Prediction of Stereoselective Substituent Effects in Six-Electron Pericyclic Reactions," J. Org. Chem., 60, 7134-7141 (1995).

347. Emanuel Vogel, Martin Bröring, Jürgen Fink, Daniel Rosen, Hans Schmickler, Johann Lex, Kyle W. K. Chan, Yun-Dong Wu, Dietmar A. Plattner, Maja Nendel, and K. N. Houk: "From Porphyrin Isomers to Octapyrrolic 'Figure Eight' Macrocycles," Angew. Chemie, 107, 2705-2709 (1995), Int. Ed. Engl., 34 , 2511-2514 (1995).

348. Martin Bröring, Jörg Jendrny, Lars Zander, Hans Schmickler, Johann Lex, Yun-Dong Wu, Maja Nendel, Jiangang Chen, Dietmar A. Plattner, K. N. Houk, and Emanuel Vogel: "Octaphyrin-(1.0.1.0.1.0.1.0.)," Angew. Chemie, 107, 2709-2711 (1995), Int. Ed. Engl., 34 , 2515-2517 (1995).

349. H. Zipse, G. Apaydin, and K. N. Houk: "A Quantum Mechanical and Statistical Mechanical Exploration of the Thermal Decarboxylation of Kemp's Other Acid (Benzisoxazole-3-carboxylic Acid). The Influence of Solvation on the Transition State Geometries and Kinetic Isotope Effects of a Reaction with an Awesome Solvent Effect," J. Am. Chem. Soc., 117, 8608-8617 (1995).

350. Olaf Wiest and K. N. Houk: "Stabilization of the Transition State of the Chorismate-Prephenate Rearrangement: An ab Initio Study of Enzyme and Antibody Catalysis," J. Am. Chem. Soc., 117, 11628-11639 (1995).

351. Yi Li and K. N. Houk: "The Dimerization of Cyclobutadiene. An ab Initio CASSCF Theoretical Study," J. Am. Chem. Soc., 118, 880-885 (1996).

352. Leif P. Olson, Satomi Niwayama, Hi Young Yoo, K. N. Houk, Nathan J. Harris, and Joseph J. Gajewski: "Secondary Deuterium Kinetic Isotope Effects in the Rotations of Alkenes and Allyl Radicals: Theory and Experiment," J. Am. Chem. Soc., 118, 886-892 (1996).

353. Satomi Niwayama, Ying You, K. N. Houk, and Saeed I. Khan: "Two Isoxazolidines," Acta. Cryst, 52, 486-489 (1996).

354. Yun-Dong Wu, Jeehiun K. Lee, K. N. Houk, and Alessandro Dondoni: "Theoretical Study of a Termolecular Mechanism for the Reaction of (Trimethylsilyl) thiazole with Carbonyl Compounds," J. Org. Chem., 61, 1922-1926 (1996).

355. Satomi Niwayama, E. Adam Kallel, Chimin Sheu, and K. N. Houk: "Theoretical Predictions of Substituent Effects on the Thermal Electrocyclic Ring Openings of Cyclobutenones," J. Org. Chem., 61, 2517-2522 (1996).

356. Satomi Niwayama, E. Adam Kallel, David C. Spellmeyer, Chimin Sheu, and K. N. Houk: "Substituent Effects on Rates and Stereoselectivities of Conrotatory Electrocyclic Reactions of Cyclobutenes. A Theoretical Study," J. Org. Chem., 61, 2813-2825 (1996).

357. Beatriz de Pascual-Teresa and K. N. Houk: "The Ionic Diels-Alder Reaction of the Allyl Cation and Butadiene: Theoretical Investigation of the Mechanism," Tetrahedron Lett., 37, 1759-1762 (1996).

358. E. Goldstein, Brett Beno, and K. N. Houk: "Density Functional Theory Prediction of the Relative Energies and Isotope Effects for the Concerted and Stepwise Mechanisms of the Diels-Alder Reaction of Butadiene and Ethylene," J. Am. Chem. Soc., 118, 6036-6043 (1996).

359. Jim Na, K. N. Houk, and Donald Hilvert: "Transition State of the Base-Promoted Ring-Opening of Isoxazoles. Theoretical Prediction of Catalytic Functionalities and Design of Haptens for Antibody Production," J. Am. Chem. Soc., 118, 6462-6471 (1996).

360. K. N. Houk, Kensuke Nakamura, Chimin Sheu, and Amy E. Keating: "Gating as a Control Element in Constrictive Binding and Guest Release by Hemicarcerands," Science, 273, 627-629 (1996).

361. Chimin Sheu and K. N. Houk: "Molecular Mechanics and Statistical Thermodynamics Studies of Complexes of a Flexible Hemicarcerand with Neutral Guests," J. Am. Chem. Soc., 118, 8056-8070 (1996).

362. Jennifer L. Radkiewicz, H. Zipse, Steven Clarke, and K. N. Houk: "Accelerated Racemization of Aspartic Acid and Asparagine Residues via Succinimide Intermediates: An ab Initio Theoretical Exploration of Mechanism," J. Am. Chem. Soc., 118, 9148-9155 (1996).

363. Jim Na and K. N. Houk: "Predicting Antibody Catalyst Selectivity from Optimum Binding of Catalytic Groups to a Hapten," J. Am. Chem. Soc., 118, 9204-9205 (1996).

364. Hendrik Zipse, Li-hsing Wang, and Kendall N. Houk: "Polyether Catalysis of Ester Aminolysis - A Computational and Experimental Study," Liebigs Ann., 1511-1522 (1996).

365. William R. Dolbier, Jr., Henryk Koroniak, K. N. Houk, and Chimin Sheu: "Electronic Control of Stereoselectivities of Electrocyclic Reactions of Cyclobutenes: A Triumph of Theory in the Prediction of Organic Reactions," Acc. Chem. Res., 29, 471-477 (1996).

366. Brett R. Beno, K. N. Houk, and Daniel A. Singleton: "Synchronous or Asynchronous? An 'Experimental' Transition State from a Direct Comparison of Experimental and Theoretical Kinetic Isotope Effects for a Diels-Alder Reaction," J. Am. Chem. Soc., 118, 9984-9985 (1996).

367. Olaf Wiest and K. N. Houk: "Density Functional Theory Calculations of Pericyclic Reaction Transition Structures," Topics in Current Chemistry, 183, 1-22 (1996).

368. T. Okuno, K. Ohmori, S. Nishiyama, S. Yamamura, K. Nakamura, K. N. Houk, and K. Okamoto: "Chemical Study on Hapalosin, A Cyclic Depsipeptide Possessing Multidrug Resistance Reversing Activities - Synthesis, Structure, and Biological Activity," Tetrahedron, 52, 14723-14734 (1996).

369. Rohit Batra, Bernd Giese, Martin Spichty, Georg Gescheidt, and K. N. Houk: "Calculations of Isotropic Hyperfine Coupling Constants of Organic Radicals. An Evaluation of Semiempirical, Hartree-Fock, and Density Functional Methods," J. Phys. Chem., 47, 18371-18379 (1996).

370. K. N. Houk, Kevin R. Condroski, and William A. Pryor: "Radical and Concerted Mechanisms in Oxidations of Amines, Sulfides, and Alkenes by Peroxynitrite, Peroxynitrous Acid, and the Peroxynitrite-CO2 Adduct: Density Functional Theory Transition Structures and Energetics," J. Am. Chem. Soc., 118, 13002-13006 (1996).

371. Juyoung Yoon, Chimin Sheu, K. N. Houk, Carolyn B. Knobler, and Donald J. Cram: "Syntheses, Binding Properties, and Structures of Seven New Hemicarcerands Each Composed of Two Bowls Bridged by Three Tetramethylenedioxy Groups and a Fourth Unique Linkage," J. Org. Chem., 61, 9323-9339 (1996).

372. Melissa J. Lucero and K. N. Houk: "Conformational Transmission of Chirality: The Origin of 1,4-Asymmetric Induction in Michael Reactions of Chiral Imines," J. Am. Chem. Soc., 119, 826-827 (1997).

373. Amy E. Keating, Steve H. Shin, K. N. Houk, and Miguel A. Garcia-Garibay: "Combining Quantum Mechanical Reaction Pathways with Force Field Lattice Interactions To Model a Solid-State Phototransformation," J. Am. Chem. Soc., 119, 1474-1475 (1997).

374. Hi Young Yoo and K. N. Houk: "Theory of Substituent Effects on Pericylic Reaction Rates: Alkoxy Substituents in the Claisen Rearrangement," J. Am. Chem. Soc., 119, 2877-2884 (1997).

375. Emanuel Vogel, Martin Bröring, Chrostoph Erben, Ralf Demuth, Johann Lex, Maja Nendel, K. N. Houk: "Palladium Complexes of the New Porphyrin Isomers (Z)- and (E)-Isoporphycene - PdII-Induced Cyclization of Tetrapyrrolealdehydes," Angew. Chem. Int. Ed. Engl., 36, 353-357 (1997).

376. Maja Nendel, Kendall N. Houk, L. M. Tolbert, Emanuel Vogel, Haijun Jiao, and Paul von Ragué Schleyer: "The Bond Localization Energies in the Aromatic Bismethanol[14] annulenes," Angew. Chem. Int. Ed. Engl., 36, 748-750 (1997).

377. Daniel A. Singleton, Steven R. Merrigan, Jian Liu, and K. N. Houk: "Experimental Geometry of the Epoxidation Transition State," J. Am. Chem. Soc., 119, 3385-3386 (1997).

378. K. N. Houk and Jeehiun K. Lee: "Physical Organic Chemistry in the 21st Century: Evanescent or Transcendant?" Pure & Appl. Chem., 69, 237-239 (1997).

379. Jeehiun K. Lee and K. N. Houk: "A Proficient Enzyme Revisited: The Predicted Mechanism for Orotidine Monophosphate Decarboxylase," Science, 276, 942-945 (1997).

380. Kensuke Nakamura, Chimin Sheu, Amy E. Keating, K. N. Houk, John C. Sherman, Robert G. Chapman, and William L. Jorgensen, "Self-Assembling Ternary Complex Stabilities and Template Ratios in Carceplex Formation," J. Am. Chem. Soc., 119, 4321-4322 (1997).

381. Jeffrey D. Winkler, Hak Sung Kim, Sanghee Kim, Kaori Ando, and Kendall N. Houk: "Stereoselective Synthesis of the Taxane Ring System via the Tandem Diels-Alder Cycloaddition," J. Org. Chem., 62, 2957-2962 (1997).

382. Jeehiun K. Lee and Kendall N. Houk: "Cation-Cyclization Selectivity: Variable Structures of Protonated Cyclopropanes and Selectivity Control by Catalytic Antibodies," Angew. Chem. Int. Ed. Engl, 36, 1003-1005 (1997).

383. Qiaolin Deng, Bert E. Thomas, K. N. Houk, and Paul Dowd: "Transition Structures of the Ene Reactions of Cyclopropene," J. Am. Chem. Soc., 119, 6902-6908 (1997).

384. Jan Haller, Thomas Strassner, and K. N. Houk: "Models for Stereoselective Additions to Chiral Allylic Ethers: Osmium Tetroxide Bis-hydroxylations," J. Am. Chem. Soc., 119, 8031-8034 (1997).

385. Jan Haller, Satomi Niwayama, How-Yunn Duh, and K. N. Houk: "Stereoselective Diels-Alder Reactions of Hexachlorocyclopentadiene with Chiral Alkenes: New Insights into the 'Inside-Alkoxy' Model of Stereoselectivity," J. Org. Chem., 62, 5728-5731 (1997).

386. Viktorya Aviyente, Hi Young Yoo, and K. N. Houk: "Analysis of Substituent Effects on the Claisen Rearrangement with Ab Initio and Density Functional Theory," J. Org. Chem., 62, 6121-6128 (1997).

387. K. N. Houk, Brett R. Beno, Maja Nendel, Kersey Black, Hi Young Yoo, Sarah Wilsey, and Jeehiun K. Lee: "Exploration of Pericyclic Reaction Transition Structures by Quantum Mechanical Methods: Competing Concerted and Stepwise Mechanisms," THEOCHEM, 398-399, 169-179 (1997).

388. Jenny S. Chen, K. N. Houk, and Christopher S. Foote: "The Nature of the Transition Structures of Triazolinedione Ene Reactions," J. Am. Chem. Soc., 119, 9852-9855 (1997).

389. Albert J. DelMonte, Jan Haller, K. N. Houk, K. Barry Sharpless, Daniel A. Singleton, Thomas Strassner, and Allen A. Thomas: "Experimental and Theoretical Kinetic Isotope Effects for Asymmetric Dihydroxylation. Evidence Supporting a Rate-Limiting "(3 + 2)" Cycloaddition," J. Am. Chem. Soc., 119, 9907-9908 (1997).

390. Varsha Gupta, Anthony K. Ogawa, Xiaohui Du, K. N. Houk, and Robert W. Armstrong: "A Model for Binding of Structurally Diverse Natural Product Inhibitors of Protein Phosphatases PP1 and PP2A," J. Med. Chem., 40, 3199-3206 (1997).

391. K. N. Houk, Jian Liu, Nicholas C. DeMello, Kevin R. Condroski: "Transition States of Epoxidations: Diradical Character, Spiro Geometries, Transition State Flexibility, and the Origins of Stereoselectivity," J. Am. Chem. Soc., 119, 10147-10152 (1997).

392. Matthias K. Diedrich, Frank-Gerrit Klärner, Brett R. Beno, K. N. Houk, Hanoch Senderowitz, and W. Clark Still: "Experimental Determination of the Activation Parameters and Stereoselectivities of the Intramolecular Diels-Alder Reactions of 1,3,8-Nonatriene, 1,3,9-Decatriene, and 1,3,10-Undecatriene and Transition State Modeling with the Monte Carlo - Jumping Between Wells/Molecular Dynamics Method," J. Am. Chem. Soc., 119, 10255-10259 (1997).

393. K. N. Houk, Maja Nendel, Olaf Wiest, Joey W. Storer: "The Vinylcyclopropane-Cyclopentene Rearrangement: A Prototype Thermal Rearrangement Involving Competing Diradical Concerted and Stepwise Mechanisms," J. Am. Chem. Soc., 119, 10545-10546 (1997).

394. Olaf Wiest, Daniel C. Montiel, and K. N. Houk: "Quantum Mechanical Methods and the Interpretation and Prediction of Pericyclic Reaction Mechanisms," J. Phys. Chem. A, 101, 8378-8388 (1997).

395. Amy E. Keating, Miguel A. Garcia-Garibay, and K. N. Houk: "Origins of Stereoselective Carbene 1,2-Shifts and Cycloadditions of 1,2-Dichloroethylidene: A Theoretical Model Based on CBS-Q and B3LYP Calculations," J. Am. Chem. Soc., 119, 10805-10809 (1997).

396. Haijun Jiao, Paul von Ragué Schleyer, Brett R. Beno, K. N. Houk, and Ralf Warmuth: "Theoretical Structures, Aromaticity, and Magnetic Properties of o-Benzyne," Angewandte Chemie, 109, 2929-2933 (1997).

397. Yun-Dong Wu, Kyle W. K. Chan, Cong-Ping Yip, Emanuel Vogel, Dietmar A. Plattner, and K. N. Houk: "Porphyrin Isomers: Geometry, Tautomerism, Geometrical Isomerism, and Stability," J. Org. Chem., 62, 9240-9250 (1997).

398. Peter Kast, Yadu B. Tewari, Olaf Wiest, Donald Hilvert, K. N. Houk, and Robert N. Goldberg: "Thermodynamics of the Conversion of Chorismate to Prephenate: Experimental Results and Theoretical Predictions," J. Phys. Chem. B, 101, 10976-10982 (1997).

399. Corky Jenson, Jian Liu, Kendall N. Houk, and William L. Jorgensen: "Elucidation of Transition Structures and Solvent Effects for Epoxidation by Dimethyldioxirane," J. Am. Chem. Soc., 119, 12982-12983 (1997).

400. Hi Young Yoo, K. N. Houk, Jeehiun K. Lee, Mark A. Scialdone, and A. I. Meyers: "A New Paradigm for Anionic Heteroatom Cope Rearrangements," J. Am. Chem. Soc., 120, 205-206 (1998).

401. M. Carmen Carreño, Manuel Pérez González, and K. N. Houk: "Pi-Facial Diastereoselection in Diels-Alder Reactions of (R)-4-[(p-tolylsulfinyl)methyl]quinols," J. Org. Chem., 62, 9128-9137 (1997).

402. Brett R. Beno, Chimin Sheu, K. N. Houk, Ralf Warmuth, and D. J. Cram: "Cycloaddition of o-Benzyne to Benzene and the Inner Phase of a Hemicarcerand," Chem. Comm., 301-302 (1998).

403. Ferran Prat, K. N. Houk, and Christopher S. Foote: "Effect of Guanine Stacking on the Oxidation of 8-Oxoguanine in B - DNA," J. Am. Chem. Soc., 120, 845-846 (1998).

404. Jian Liu, Satomi Niwayama, Ying You, and K. N. Houk: "Theoretical Prediction and Experimental Tests of Conformational Switches in Transition States of Diels-Alder and 1,3-Dipolar Cycloadditions to Enol Ethers," J. Org. Chem., 63, 1064-1073 (1998).

405. Jennifer L. Radkiewicz, Michael McAllister, Elisheva Goldstein, and K. N. Houk: "A Theoretical Investigation of Phosphonamidates and Sulfonamides as Protease Transition State Isosteres," J. Org. Chem., 63, 1419-1428 (1998).

406. Kaori Ando, K. N. Houk, Joachim Busch, Alexander Menassé, and Urs Séquin: "Experimental and Computational Studies of Nucleophilic Additions of Metal Hydrides and Organometallics to Hindered Cyclohexanones," J. Org. Chem., 63, 1761-1766 (1998).

407. Katherine Hutchison, Gordana Srdanov, Robin Hicks, Huinan Yu, Fred Wudl, Thomas Strassner, Maja Nendel, and K. N. Houk: "Tetraphenylhexaazaanthracene: A Case for Dominance of Cyanine Ion Stabilization Overwhelming 16 p Aromaticity," J. Am. Chem. Soc., 120, 2989-2990 (1998).

408. Kaori Ando, Kevin R. Condroski, K. N. Houk, Yun-Dong Wu, Sylvie Kim Ly, and L. E. Overman: "Stereoselectivities of Nucleophilic Additions to Cycloheptanones. Experimental and Theoretical Studies and General Purpose Force Field for the Prediction of Nucleophilic Addition Stereoselectivities," J. Org. Chem., 63, 3196-3203 (1998).

409. Nicholas J. Turro, Ann McDermott, Xuegong Lei, Wei Li, Lloyd Abrams, M. Francesca Ottaviani, Hege Støgård Beard, Kendall N. Houk, Brett R. Beno, and Patrick S. Lee: "Photochemistry of Ketones Adsorbed on Size/Shape Selective Zeolites. A Supramolecular Approach to Persistent Carbon Centered Radicals," Chem. Commun., 697-698 (1998).

410. Andreas Heine, Enrico A Stora, Jari T. Yli-Kauhaluoma, Changshou Gao, Qiaolin Deng, Brett R. Beno, Kendall N. Houk, Kim D. Janda, and Ian A. Wilson: "An Antibody exo Diels-Alderase Inhibitor Complex at 1.95 Angstrom Resolution," Science, 279, 1934-1940 (1998).

411. Guadalupe Silvero, Melissa J. Lucero, E. Winterfeldt, and K. N. Houk: "Theoretical Study of the Facial Selectivity in Diels-Alder Reactions of 4,4-Disubstituted Cyclohexadienones," Tetrahedron, 54, 7293-7300 (1998).

412. Kersey A. Black, Sarah Wilsey, and K. N. Houk: "Alkynes, Allenes, and Alkenes in [3,3]-Sigmatropy: Functional Diversity and Kinetic Monotony. A Theoretical Analysis," J. Am. Chem. Soc., 120, 5622-5627 (1998).

413. Jan Haller, Brett R. Beno, and K. N. Houk: "Why Is the Concerted (2+2) Mechanism of the Reactions of SO3 with Alkenes Favored over the (3+2) Mechanism? Density Functional and Correlated ab Initio Calculations and a Frontier MO Analysis," J. Am. Chem. Soc., 120, 6468-6472 (1998).

414. M. Carmen Carreño, Manuel Pérez, María Ribagorda, and K. N. Houk: "Studies of Diastereoselectivity in Conjugate Addition of Organoaluminum Reagents to (R)-[(p-Tolylsulfinyl)methyl]quinols and Derivatives," J. Org. Chem., 63, 3687-3693 (1998).

415. Jiangang Chen, Michael A. McAllister, Jeehiun K. Lee, and K. N. Houk: "Short, Strong Hydrogen Bonds in the Gas Phase and in Solution: Theoretical Exploration of pKa Matching and Environmental Effects on the Strengths of Hydrogen Bonds and Their Potential Role in Enzymatic Catalysis," J. Org. Chem., 63, 4611-4619 (1998).

416. Michael D. Bartberger, Leif P. Olson, and K. N. Houk: "Mechanisms of Peroxynitrite Oxidations and Rearrangements: The Theoretical Perspective," Chem. Res. Toxicol., 11, 710-711 (1998).

417. Jeffrey D. Winkler, Jeffrey Axten, Abdel Hakim Hammach, Young-Shin Kwak, Urs. Lengweiler, Melissa J. Lucero, and K. N. Houk: "Stereoselective Synthesis of the Tetracyclic Core of Manzamine via the Vinylogous Amide Photocycloaddition Cascade," Tetrahedron, 54, 7045-7056 (1998).

418. Maja Nendel, K. N. Houk, L. M. Tolbert, Emanuel Vogel, Haijun Jiao, and Paul von Ragué Schleyer: "Bond Alternation and Aromatic Character in Cyclic Polyenes: Assessment of Theoretical Methods for Computing the Structures and Energies of Bismethano[14]annulenes," J. Phys. Chem. A, 102, 7191-7198 (1998).

419. Françisco M. Raymo, K. N. Houk, and J. Fraser Stoddart: "The Mechanism of the Slippage Approach to Rotaxanes. Origin of the "All-or-Nothing" Substituent Effect," J. Am. Chem. Soc., 120, 9318-9322 (1998).

420. Françisco M. Raymo, K. N. Houk, and J. Fraser Stoddart: "Origins of Selectivity in Molecular and Supramolecular Entities: Solvent and Electrostatic Control of the Translational Isomerism in [2]Catenanes," J. Org. Chem., 63, 6523-6528 (1998).

421. Xiaohui Du and K. N. Houk: "Transition States for Alkane Oxidations by Dioxiranes," J. Org. Chem., 63, 6480-6483 (1998).

422. Melissa J. Lucero and K. N. Houk: "Torsional Control of Epoxidation Stereoselectivity in 1,2-Dihydronaphthalenes. Transition State Modeling with Semiempirical Quantum Mechanics," J. Org. Chem., 63, 6973-6977 (1998).

423. Yadu B. Tewari, Jiangang Chen, Marcia J. Holden, Kendall N. Houk, and Robert N. Goldberg: "Thermodynamics and Quantum Chemical Study of the Conversion of Chorismate to (Pyruvate + 4-Hydroxylbenzoate)," J. Phys. Chem. B, 102, 8634-8639 (1998).

424. Brett R. Beno, Jens Fennen, K. N. Houk, Hans Jörg Lindner, and Klaus Hafner: "[5,5] Sigmatropic Rearrangement. DFT Prediction of a Diradical Mechanism for a Woodward-Hoffmann "Allowed" Thermal Pericyclic Reaction," J. Am. Chem. Soc., 120, 10490-10493 (1998).

425. Amy E. Keating, Miguel A. Garcia-Garibay, and K. N. Houk: "Influence of Bystander Substituents on the Rates of 1,2-H and 1,2-Ph Shifts in Singlet and Triplet Carbenes," J. Phys. Chem. A, 102, 8467-8476 (1998).

426. Dean J. Tantillo, Jiangang Chen, and Kendall N. Houk: "Theozymes and Compuzymes: Theoretical Models for Biological Catalysis," Curr. Opin. Chem. Biol., 2, 743-750 (1998).

427. Jian Liu, K. N. Houk, Anna Dinoi, Caterina Fusco, and Ruggero Curci: "Dioxirane Epoxidations of 1,1-Disubstituted Ethylenes. Probing for Radical Pathways by Computations and Experiments," J. Org. Chem., 63, 8565-8569 (1998).

428. Jing Tian, K. N. Houk, and Frank-Gerrit Klärner: "Substituent Effect on Stereospecificity and Energy of Concert of the Retro-Diels-Alder Reaction of Isopropylidenenorbornene," J. Phys. Chem. A, 102, 7662-7667 (1998).

429. Inadvertent duplication of #365.

430. Xue Wang and K. N. Houk: "Difluorotoluene, a Thymine Isostere, Does Not Hydrogen Bond After All," Chem. Comm., 2631-2632 (1998).

431. Bernd Goldfuss and K. N. Houk: "Origin of Enantioselectivities in Chiral b-Amino Alcohol Catalyzed Asymmetric Additions of Organozinc Reagents to Benzaldehyde: PM3 Transition State Modeling," J. Org. Chem., 63, 8998-9006 (1998).

432. Jenny S. Chen, K. N. Houk, and Christopher S. Foote: "Theoretical Study of the Concerted and Stepwise Mechanisms of Triazolinedione Diels-Alder Reactions," J. Am. Chem. Soc., 120, 12303-12309 (1998).

433. K. N. Houk, Sarah L. Wilsey, Brett R. Beno, Achim Kless, Maja Nendel, and Jing Tian: "Retro-cycloadditions and Sigmatropic Shifts: The C7H8 and C7H10 Potential Energy Surfaces," Pure Appl. Chem., 70, 1947-1952 (1998).

434. Dorota Sawicka, Sarah Wilsey, and K. N. Houk: "The 16 kcal/mol Anomaly: Alteration of [2 + 2 + 2] Cycloaddition Rates by Through-Bond Interactions," J. Am. Chem. Soc., 121, 864-865 (1999).

435. K. N. Houk and Thomas Strassner: "Establishing the (3+2) Mechanism for the Permanganate Oxidation of Alkenes by Theory and Kinetic Isotope Effects," J. Org. Chem., 64, 800-802 (1999).

436. Maja Nendel, Laren M. Tolbert, Laura E. Herring, Md. Nurul Islam, and K. N. Houk: "Strained Allenes as Dienophiles in the Diels-Alder Reaction: An Experimental and Computational Study," J. Org. Chem., 64, 976-983 (1999).

437. K. N. Houk, Stephan Menzer, Simon P. Newton, Françisco Raymo, J. Fraser Stoddart, and David J. Williams, "[C-HÖO] Interactions as a Control Element in Supramolecular Complexes: Experimental and Theoretical Evaluation of Receptor Affinities for the Binding of Bipyridinium-Based Guests by Catenated Hosts," J. Am. Chem. Soc., 121, 1479-1487 (1999).

438. Maja Nendel, Bernd Goldfuss, K. N. Houk, and K. Hafner, "s-Indacene, a Quasi-Delocalized Molecule with Mixed Aromatic and Anti-Aromatic Character," J. Mol. Struct. (Theochem), 461-462, 23-28 (1999).

439. K. N. Houk, Jian Liu, and Thomas Strassner, "Transition State Modeling of Asymmetric Epoxidation Catalysts," in Transition State Modeling for Catalysis, Donald G. Truhlar and Keiji Morokuma, Eds. ACS Symposium Series 271: Washington, DC, 1999. pp. 33-48.

440. Craig A. Merlic, Joseph C. Walsh, Dean J. Tantillo, and K. N. Houk: "Chemical Hermaphroditism: The Potential of the Cr(CO)3 Moiety to Stabilize Transition States and Intermediates with Anionic, Cationic, or Radical Character at the Benzylic Position," J. Am. Chem. Soc., 121, 3596-3606 (1999).

441. Amy E. Keating, Steven R. Merrigan, Daniel A. Singleton, and K. N. Houk: "Experimental Proof of the Non-Least-Motion Cycloadditions of Dichlorocarbene to Alkenes: Kinetic Isotope Effects and Quantum Mechanical Transition States," J. Am. Chem. Soc., 121, 3933-3938 (1999).

442. Dean J. Tantillo and K. N. Houk: "Fidelity in Hapten Design: How Analogous Are Phosphonate Haptens to the Transition States for Alkaline Hydrolyses of Aryl Esters?" J. Org. Chem., 64, 3066-3076 (1999).

443. Garth A. Jones, Michael J. Shephard, Michael N. Paddon-Row, Brett R. Beno, K. N. Houk, Kate Redmon, and Barry K. Carpenter: "Unexpected Complexity in the Thermal [p2 + s2 + s2] Cycloaddition Reactions of Quadricyclane: Theory and Isotope Effects," J. Am. Chem. Soc., 121, 4334-4339 (1999).

444. Achim Kless, Maja Nendel, Sarah Wilsey, and K. N. Houk: "Origin of the Preference for the Orbital Symmetry Forbidden Stereochemistry of the 1,5-Sigmatropic Shift of Substituted Norcaradienes," J. Am. Chem. Soc., 121, 4524-4525 (1999). Correction: J. Am. Chem. Soc., 121, 7278 (1999).

445. Michael E. Jung, Rodolfo Marquez, and K. N. Houk: "The Influence of Geminal Disubstitution on Efficiencies of 4-Exo-Trig Radical Cyclizations," Tet. Lett., 40, 2661-2664 (1999).

446. Alexander Greer, Kenneth A. Conklin, Kym Faull, K. N. Houk, and Christopher S. Foote: "Low Temperature FAB Mass and NMR Spectroscopic Identifications of Unstable Episulfoxides," J. Org. Chem., 64, 1432-1433 (1999).

447. Brett R. Beno, Sarah Wilsey, and K. N. Houk: "The C7H10 Potential Energy Landscape: Concerted Transition States and Diradical Intermediates for the Retro-Diels-Alder Reaction and [1,3] Sigmatropic Shifts of Norbornene," J. Am. Chem. Soc., 121, 4816-4826 (1999).

448. Dean J. Tantillo, K. N. Houk, Robert V. Hoffman, and Junhua Tao: "Origins of Regio- and Stereoselectivity in Acid-Promoted Reactions of a-Lactams," J. Org. Chem., 64, 3830-3837 (1999).

449. Kaori Ando, Nora S. Green, Yi Li, and K. N. Houk: "Torsional and Steric Effects Control the Stereoselectivities of Alkylations of Pyrrolidinone Enolates," J. Am. Chem. Soc., 121, 5334-5335 (1999).

450. Karl Gruber, Bin Zhou, Kendall N. Houk, Richard A. Lerner, Charles G. Shevlin, and Ian A. Wilson: "Structural Basis for Antibody Catalysis of a Disfavored Ring Closure Reaction," Biochemistry, 38, 7062-7074 (1999).

451. Sarah Wilsey, K. N. Houk, and A. H. Zewail: "Ground- and Excited-State Reactions of Norbornene and Isomers: A CASSCF Study and Comparison with Femtosecond Experiments," J. Am. Chem. Soc., 121, 5772-5786 (1999).

452. Maja Nendel, Bernd Goldfuss, K. N. Houk, Klaus Hafner, and Udo Grieser: "Bis-periazulene: A Simple Kekulé Biradical with a Triplet Ground State," Theor. Chem. Acc., 102, 397-400 (1999).

453. Frank-Gerrit Klärner, Ralf Ehrhardt, Heinz Bandmann, Roland Boese, Dieter Bläser, K. N. Houk, and Brett R. Beno: "Pressure-Induced Cycloadditions of Dicyanoacetylene to Strained Arenes: The Formation of Cyclooctatetraene, 9,10-Dihydronaphthalene, and Azulene Derivatives; A Degenerate [1,5] Sigmatropic Shift - Comparison Between Theory and Experiment," Chem. Eur. J., 5, 2119-2132 (1999).

454. Maja Nendel, Bernd Goldfuss, Brett Beno, K. N. Houk, K. Hafner, Hans-Jörg Lindner: "Theoretical Studies of Novel Aromatic Molecules and Transition States," Pure Applied Chem., 71, 221-229 (1999).

455. Charles Doubleday, Maja Nendel, K. N. Houk, David Thweatt, and Michael Page: "Direct Dynamics Quasiclassical Trajectory Study of the Stereochemistry of the Vinylcyclopropane-Cyclopentene Rearrangement," J. Am. Chem. Soc., 121, 4720-4721 (1999).

456. Gennady V. Shustov, Michael T. H. Liu, and K. N. Houk: "Facile Formation of Azines from Reactions of Singlet Methylene and Dimethylcarbene with Precursor Diazirines: Theoretical Explorations," Can. J. Chem., 77, 540-549 (1999).

457. L. J. Schaad, Laimutis Bytautas, and K. N. Houk: "Ab Initio Test of the Usefulness of the Redlich-Teller Product Rule in Computing Kinetic Isotope Effects," Can. J. Chem., 77, 875-878 (1999).

458. Daniel A. Singleton, Steven R. Merrigan, Brett R. Beno, and K. N. Houk: "Isotope Effects for Lewis Acid-Catalyzed Diels-Alder Reactions. The Experimental Transition State," Tetrahedron Lett., 40, 5817-5821 (1999).

459. Thomas Strassner and K. N. Houk: "Predictions of Geometries and Multiplicities of the Manganese-Oxo Intermediates in the Jacobsen Epoxidation," Org. Lett., 1, 419-421 (1999).

460. Bernd Goldfuss, Saeed I. Khan, and K. N. Houk: "Chiral Complexes with n-Butyllithium and Methylzinc: X-ray Crystal Structures of Lithium and Zinc (1R,2R,4R)-2-endo-Oxido-2-exo-(o-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptane," Organometallics, 18, 2927-2929 (1999).

461. Xue Wang and K. N. Houk: "Gating and Entropy in Guest Exchange by Rebek’s Sportsballs. Theoretical Studies of One-Door, Side-Door, and Back-Door Gating," Org. Lett., 1, 591-594 (1999).

462. Xue Wang, K. N. Houk, Martin Spichty, and Thomas Wirth: "Origin of Stereoselectivities in Asymmetric Alkoxyselenenylations," J. Am. Chem. Soc., 121, 8567-8576 (1999).

463. Fred Wudl, P. A. Koutentis, A. Weitz, B. Ma, Thomas Strassner, K. N. Houk, and S. I. Khan: "Polyazaacenes: New Tricks for Old Dogs," Pure Appl. Chem., 71, 295-302 (1999).

464. J. M. Adam, Leon Ghosez, and K. N. Houk: "A Convergent Strategy for the Asymmetric Synthesis of Enantiomerically Pure Bicyclic Compounds by Using a Silicon-Directed Cycloaddition Reation: The Synthesis of Enantiomerically Pure Bicyclo[3.2.0]hept-2-en-6-one," Angew. Chem. Int. Ed. Engl., 38, 2728-2730 (1999).

465. E. Goldstein, Brett R. Beno, and K. N. Houk: "Transition Structures and exo/endo Stereoselectivities of Concerted [6 + 4] Cycloadditions with Density Functional Theory," Theor. Chem. Acc., 103, 81-84 (1999).

466. Dorota Sawicka, Yi Li, and K. N. Houk: "[2+2+2]-Cycloreversion Reactions: A Theoretical Elucidation of Thermodynamic and Through-Bond Coupling Effects on Activation Energies," J. Chem. Soc., Perkin Trans. 2, 2349-2335 (1999).

467. Sarah Wilsey, Paul Dowd, and K. N. Houk: "Effect of Alkyl Substituents and Ring Size on Alkoxy Radical Cleavage Reactions," J. Org. Chem., 64, 8801-8811 (1999).

468. Jian Xu, Qiaolin Deng, Jiangang Chen, Kendall N. Houk, Johannes Bartek, Donald Hilvert, and Ian A. Wilson: "Evolution of Shape Complementarity and Catalytic Efficiency from a Primordial Antibody Template," Science, 286, 2345-2348 (1999).

469. David A. Hrovat, Brett R. Beno, Holger Lange, Hi-Young Yoo, K. N. Houk, and Weston Thatcher Borden: "A Becke3LYP/6-31G* Study of the Cope Rearrangements fo Substituted 1,5-Hexadienes Provides Computational Evidence for a Chameleonic Transition State," J. Am. Chem. Soc., 121, 10529-10537 (1999).

470. Kensuke Nakamura and K. N. Houk: "Theoretical Studies of the Wilcox Molecular Torsion Balance. Is the Edge-to-Face Aromatic Interaction Important?" Org. Lett., 1, 2049-2051 (1999).

471. Per-Ola Norrby, Torben Rasmussen, Jan Haller, Thomas Strassner, and K. N. Houk: "Rationalizing the Stereoselectivity of Osmium Tetroxide Asymmetric Dihydroxylations with Transition State Modeling Using Quantum Mechanics-Guided Molecular Mechanics," J. Am. Chem. Soc., 121, 10186-10192 (1999).

472. Fredrik Haeffner, K. N. Houk, Y. Ravindra Reddy, and Leo A. Paquette: "Mechanistic Variations and Rate Effects of Alkoxy and Thioalkoxy Substituents on Anionic Oxy-Cope Rearrangements," J. Am. Chem. Soc., 121, 11880-11884 (1999). Correction: J. Am. Chem. Soc., 122, 3799 (2000).

473. Dan Yang, Yeung-Chiu Tang, Jian Chen, Xue-Chao Wang, Michael D. Bartberger, K. N. Houk, and Leif Olson: "Ketone-Catalyzed Decomposition of Peroxynitrite via Dioxirane Intermediates," J. Am. Chem. Soc., 121, 11976-11983 (1999).

474. Dean J. Tantillo, Jon M. Fukuto, Brian M. Hoffman, Richard B. Silverman, and K. N. Houk: "Theoretical Studies on NG-Hydroxy-L-arginine and Derived Radicals: Implications for the Mechanism of Nitric Oxide Synthase," J. Am. Chem. Soc., 122, 536-537 (2000).

475. Leo A. Paquette, Y. Ravindra Reddy, Fredrik Haeffner, and K. N. Houk: "Consequences of Heteroatomic C-6 Substitution on Rates of the Oxyanionic Cope Rearrangement. The Remarkable Accelerating Effect of Sulfide Groups," J. Am. Chem. Soc., 122, 740-741 (2000).

476. Bernd Goldfuss, Melanie Steigelmann, Saeed I. Khan, and K. N. Houk: "Rationalization of Enantioselectivities in Dialkylzinc Additions to Benzaldehyde Catalyzed by Fenchone Derivatives," J. Org. Chem., 65, 77-82 (2000).

477. K. N. Houk: "Perspective on 'Theoretical Interpretation of 1-2 Asymmetric Induction. The Importance of Antiperiplanarity' by N. T. Anh and O. Eisenstein, Nouv. J. Chim., 1, 61-70 (1977)," Theor. Chem. Acc., 103, 330-331 (2000).

478. Dorota Sawicka and Kendall N. Houk: "Aromaticity and Antiaromaticity in Small Ring Transition States, Assessed by NICS Values and Energetics," J. Mol. Model., 6, 158-165 (2000).

479. Sarah Wilsey and K. N. Houk: "H/Allyl and Alkyl/Allyl Conical Intersections: Ubiquitous Control Elements in Photochemical Sigmatropic Shifts," J. Am. Chem. Soc., 122, 2651-2652 (2000).

480. Ilyas Washington and K. N. Houk: "Transition States and Origins of Stereoselectivity of Epoxidations by Oxaziridinium Salts," J. Am. Chem. Soc., 122, 2948-2949 (2000).

481. Jonathan D. Toker, Paul Wentworth, Jr., Yunfeng Hu, K. N. Houk, and Kim D. Janda: "Antibody-Catalysis of a Bimolecular Asymmetric 1,3-Dipolar Cycloaddition Reaction," J. Am. Chem. Soc., 122, 3244-3245 (2000).

482. Maja Nendel, Dirk Sperling, Olaf Wiest, and K. N. Houk: "Computational Explorations of Vinylcyclopropane-Cyclopentene Rearrangements and Competing Diradical Stereoisomerizations," J. Org. Chem., 65, 3259-3268 (2000).

483. Thomas Strassner, Amir Weitz, Jefferson Rose, Fred Wudl, and K. N. Houk: "Toward Ferromagnetic Materials: Prediction of a Triplet Ground State for Heterocyclic Polyacenes," Chem. Phys. Lett., 321, 459-462 (2000).

484. Alan Armstrong, Ilyas Washington, and K. N. Houk: "Transition State Stereoelectronics in Alkene Epoxidations by Fluorinated Dioxiranes," J. Am. Chem. Soc., 122, 6297-6298 (2000).

485. Sarah Wilsey, Leticia Gonzalez, Michael A. Robb, and K. N. Houk: "Ground- and Excited-State Surfaces for the [2+2]-Photocycloaddition of a,b-Enones to Alkenes," J. Am. Chem. Soc., 122, 5866-5876 (2000).

486. Michael D. Bartberger, K. N. Houk, Steven C. Powell, Joseph D. Mannion, Kenneth Y. Lo, Jonathan S. Stamler, and Eric J. Toone: "Theory, Spectroscopy, and Crystallographic Analysis of S-Nitrosothiols: Conformational Distribution Dictates Spectroscopic Behavior," J. Am. Chem. Soc., 122, 5889-5890 (2000).

487. Dean J. Tantillo, Bruce N. Hietbrink, Craig A. Merlic, and K. N. Houk: "Attenuating and Supplanting Nonclassical Stabilization: Cr(CO)3-Complexed Benzonorbornenyl Cations," J. Am. Chem. Soc., 122, 7136-7137 (2000). Correction: J. Am. Chem. Soc., 123, 5851 (2001).

488. David A. Hrovat, Jiangang Chen, K. N. Houk, and Weston Thatcher Borden: "Cooperative and Competitive Substituent Effects on the Cope Rearrangements of Phenyl-Substituted 1,5-Hexadienes Elucidated by Becke3LYP/6-31G* Calculations," J. Am. Chem. Soc., 122, 7456-7460 (2000).

489. Thomas Strassner and K. N. Houk: "Mechanism of Permanganate Oxidation of Alkanes: Hydrogen Abstraction and Oxygen 'Rebound,'" J. Am. Chem. Soc., 122, 7821-7822 (2000).

490. Jill D. Fenske, Keith T. Kuwata, K. N. Houk, and Suzanne E. Paulson: "OH Radical Yields from the Ozone Reaction with Cycloalkenes," J. Phys. Chem. A, 104, 7246-7254 (2000).

491. Jill D. Fenske, Alam S. Hasson, Suzanne E. Paulson, Keith T. Kuwata, Andy Ho, and K. N. Houk: "The Pressure Dependence of the OH Radical Yield from Ozone-Alkene Reactions," J. Phys. Chem. A, 104, 7821-7833 (2000).

492. Sandra Handschuh, Bernd Goldfuss, Jiangang Chen, Johann Gasteiger, and K. N. Houk: "Steroid Binding by Antibodies and Artificial Receptors: Exploration of Theoretical Methods to Determine the Origins of Binding Affinities and Specificities," Journal of Computer-Aided Molecular Design, 14, 611-629 (2000).

493. Wenyuan Qian, Michael D. Bartberger, Salvador J. Pastor, Kendall N. Houk, Charles L. Wilkins, and Yves Rubin: "C62, a Non-Classical Fullerene Incorporating a Four-Membered Ring," J. Am. Chem. Soc., 122, 8333-8334 (2000).

494. Kinya Hotta, Holger Lange, Dean J. Tantillo, K. N. Houk, Donald Hilvert, and Ian A. Wilson: "Catalysis of Decarboxylation by a Preorganized Heterogeneous Microenvironment: Crystal Structures of Abzyme 21D8," J. Mol. Biol., 302, 1213-1225 (2000).

495. M. A. Garcia-Garibay, K. N. Houk, A. E. Keating, C. J. Cheer, M. Leibovitch, J. R. Scheffer, L. C. Wu: "Computational Prediction of the Enantioselectivity of a Solid-State Photoreaction," Org. Lett., 1, 1279-1281 (1999).

496. Yunfeng Hu and K. N. Houk: "Quantitative Predictions of Substituent and Solvent Effects on the Regioselectivities of Nitrile Oxide Cycloadditions to Electron-Deficient Alkynes," Tetrahedron, 56, 8239-8243 (2000).

497. Jiangang Chen, Qiaolin Deng, Renxiao Wang, Kendall N. Houk, and Donald Hilvert: "Shape Complementarity, Binding-Site Dynamics, and Transition State Stabilization: A Theoretical Study of Diels-Alder Catalysis by Antibody 1E9," ChemBioChem, 1, 255-261 (2000).

498. Viktorya Aviyente and K. N. Houk: "Cyano, Amino, and Trifluoromethyl Substituent Effects on the Claisen Rearrangement," J. Phys. Chem. A., 105, 383-391 (2001).

499. Michael D. Bartberger, Jon M. Fukuto, and K. N. Houk: "On the Acidity and Reactivity of HNO in Aqueous Solution and Biological Systems," Proc. Natl. Acad. Sci., 98, 2194-2198 (2001).

500. Kendall N. Houk, Jeehiun K. Lee, Dean J. Tantillo, Sogole Bahmanyar, and Bruce Hietbrink: "Crystal Structures of Orotidine Monophosphate Decarboxylase: Does the Structure Reveal the Mechanism of Nature's Most Proficient Enzyme?" ChemBiochem, 2, 113-118 (2001).

501. Shahrad M. Behnam, Shahdad E. Behnam, Kaori Ando, Nora S. Green, and K. N. Houk: "Stereoelectronic, Torsional, and Steric Effects on Rates of Enolization of Ketones," J. Org. Chem., 65, 8970-8978 (2000).

502. Jennifer L. Radkiewicz, Hendrik Zipse, Steven Clarke, and K. N. Houk: "Neighboring Side Chain Effects on Asparaginyl and Aspartyl Degradation: An Ab Initio Study of the Relationship Between Peptide Conformation and Backbone NH Acidity," J. Am. Chem. Soc., 123, 3499-3506 (2001).

503. Carina E. Cannizzaro, T. Strassner, and K. N. Houk: "The Origin of 1,4-Asymmetric Induction in the Additions of Chiral Alcohols to Ketenes," J. Am. Chem. Soc., 123, 2668-2669 (2001).

504. Yves Rubin, Thibaut Jarrosson, Guan-Wu Wang, Michael D. Bartberger, K. N. Houk, Georg Schick, Martin Saunders, and R. James Cross: "Insertion of Helium and Molecular Hydrogen Through the Orifice of an Open Fullerene," Angew. Chem. Int. Ed. Engl., 40, 1543-1546 (2001).

505. Craig A. Merlic, Michael M. Miller, Bruce N. Hietbrink, and K. N. Houk: "Reactivity of (h6-Arene)tricarbonylchromium Complexes Toward Additions of Anions, Cations, and Radicals," J. Am. Chem. Soc., 123, 4904-4918 (2001).

506. Jiangang Chen, Renxiao Wang, Michael Taussig, and K. N. Houk: "Quantitative Calculations of Antibody-Antigen Binding: Steroid-DB3 Binding Energies by the Linear Interaction Energy Method," J. Org. Chem., 66, 3021-3026 (2001).

507. Dean J. Tantillo and K. N. Houk: "Canonical Binding Arrays as Molecular Recognition Elements in the Immune System: Tetrahedral Anions and the Ester Hydrolysis Transition State," Chem. & Biol., 8, 535-545 (2001).

508. Dean J. Tantillo, K. N. Houk, and Michael E. Jung: "Origins of Stereoselectivity in Intramolecular Diels-Alder Cycloadditions of Dienes and Dienophiles Linked by Ester and Amide Tethers," J. Org. Chem., 66, 1938-1940 (2001).

509. Nora S. Green, Emil Reisler, and K. N. Houk: "Quantitative Evaluation of the Lengths of Homobifunctional Protein Cross-Linking Reagents Used as Molecular Rulers," Protein Science, 10, 1293-1304 (2001). (PDF)

510. Danielle Gree, Laurent Vallerie, Rene Gree, Loic Toupet, Ilyas Washington, Jean-Pierre Pelicier, Mercedes Villacampa, Jose Maria Perez, and K. N. Houk: "Conformations of Allylic Fluorides and Stereoselectivities of Their Diels-Alder Cycloadditions," J. Org. Chem., 66, 2374-2381 (2001). (PDF)

511. Brent A. Johnson, Yunfeng Hu, K. N. Houk, and Miguel A. Garcia-Garibay: "Vibrationally Assisted Tunneling in a Hydrogen Atom Transfer Reaction," J. Am. Chem. Soc., 123, 6941-6942 (2001). (PDF)

512. Andrew G. Leach and K. N. Houk: "Transition States and Mechanisms of the Hetero-Diels-Alder Reactions of Hyponitrous Acid, Nitrosoalkanes, Nitrosoarenes, and Nitrosocarbonyl Compounds," J. Org. Chem., 66, 5192-5200 (2001). (PDF)

513. Leo A. Paquette, Y. Ravindra Reddy, Grigoriy Vayner, and K. N. Houk: "High-Rate Accelerations in Oxy-Copy Rearrangements Induced by Sulfur Substitution: Kinetic Study Involving Electronically and Geometrically Differentiated 1-Alkenyl-2-(Z-propenyl)-7,7-dimethyl-exo-norbornan-2-ols," J. Am. Chem. Soc., 122, 10788-10794 (2000). (PDF)

514. K. N. Houk, Patrick S. Lee, and Maja Nendel: "Polyacene and Cyclacene Geometries and Electronic Structures: Bond Equalization, Vanishing Band Gaps, and Triplet Ground States Contrast with Polyacetylene," J. Org. Chem., 66, 5517-5521 (2001). (PDF)

515. Michael D. Bartberger, Joseph D. Mannion, Steven C. Powell, Jonathan S. Stamler, K. N. Houk, and Eric J. Toone: "S-N Dissociation Energies of S-Nitrosothiols: On the Origins of Nitrosothiol Decomposition Rates," J. Am. Chem. Soc., 123, 8868-8869 (2001). (PDF)

516. Francisco M. Raymo, Michael D. Bartberger, K. N. Houk, and J. Fraser Stoddart: "The Magnitude of [C-H...O] Hydrogen Bonding in Molecular and Supramolecular Assemblies," J. Am. Chem. Soc., 123, 9264-9267 (2001). (PDF)

517. Matthew J. Walker, Bruce N. Hietbrink, Bert E. Thomas IV, Kensuke Nakamura, E. Adam Kallel, and K. N. Houk: "Torquoselectivity Induced by Lone-Pair Conjugation in the Electrocyclic Reactions of 1-Azapolyenes," J. Org. Chem., 66, 6669-6672 (2001). (PDF)

518. S. Bahmanyar and K. N. Houk: "Transition States of Amine-Catalyzed Aldol Reactions Involving Enamine Intermediates: Theoretical Studies of Mechanism, Reactivity, and Stereoselectivity," J. Am. Chem. Soc., 123, 11273-11283 (2001). (PDF)

519. Ilyas Washington and K. N. Houk: "CH---O Hydrogen Bonding Influences pi-Facial Stereoselective Epoxidations," Angew. Chem. Int. Ed. Engl., 40, 4485-4488 (2001). (PDF)

520. S. Bahmanyar and K. N. Houk: "The Origin of Stereoselectivity in Proline-Catalyzed Intramolecular Aldol Reactions," J. Am. Chem. Soc., 123, 12911-12912 (2001). (PDF)

521. Dean J. Tantillo and K. N. Houk: "Transition State Docking: A Probe for Noncovalent Catalysis in Biological Systems. Application to Antibody-Catalyzed Ester Hydrolysis," J. Comp. Chem., 23, 84-95 (2002). (PDF)

522. Andrew G. Leach, Saron Catak, and K. N. Houk: "Mechanism of the Forbidden [3s,5s]-Sigmatropic Shift: Orbital Symmetry Influences Stepwise Mechanisms Involving Diradical Intermediates," Chem. Eur. J., 8, 1290-1299 (2002). (PDF)

523. H. Isobe, Y. Takano, Y. Kitagawa, T. Kawakami, S. Yamanaka, K. Yamaguchi, and K. N. Houk: "Extended Hartree-Fock (EHF) Theory of Chemical Reactions VI: Hybrid DFT and Post-Hartree-Fock Approaches for Concerted and Non-Concerted Transition Structures of the Diels-Alder Reaction," Mol. Phys., 100, 717-727 (2002).

524. Andrew G. Leach and K. N. Houk: "Diels-Alder and Ene Reactions of Singlet Oxygen, Nitroso Compounds and Triazolinediones: Transition States and Mechanisms from Contemporary Theory," Chem. Comm., 1243-1255 (2002). (PDF)

525. Carina E. Cannizzaro and K. N. Houk: "Magnitudes and Chemical Consequences of R3N+ -C-H...O=C Hydrogen Bonding," J. Am. Chem. Soc., 124, 7163-7169 (2002). (PDF)

526. Susanna P. Kim, Andrew G. Leach, and K. N. Houk: "The Origins of Noncovalent Catalysis of Intermolecular Diels-Alder Reactions by Cyclodextrins, Self-Assembling Capsules, Antibodies, and RNAses," J. Org. Chem., 67, 4250-4260 (2002). (PDF)

527. Gregori Ujaque, Patrick S. Lee, K. N. Houk, Martin F. Hentemann, and Samuel J. Danishefsky: "The Origin of endo Stereoselectivity in Hetero-Diels-Alder Reactions of Aldehydes with ortho-Xylylenes: CH-pi, pi-pi, and Steric Effects on Stereoselectivity," Chem. Eur. J., 8, 3423-3430 (2002). (PDF)

528. Christopher P. Suhrada and K. N. Houk: "Potential Surface for the Quadruply Degenerate Rearrangement of Bicyclo[3.1.0]hex-2-ene," J. Am. Chem. Soc., 124, 8796-8797 (2002). (PDF)

529. Michael D. Bartberger, Wei Liu, Eleonora Ford, Katrina M. Miranda, Christopher Switzer, Jon M. Fukuto, Patrick J. Farmer, David A. Wink, and Kendall N. Houk: "The Reduction of Potential of Nitric Oxide (NO) and its Importance to NO Biochemistry," Proc. Natl. Acad. Sci. USA, 99, 10958-10963 (2002). (PDF)

530. Leif P. Olson, Keith T. Kuwata, Michael D. Bartberger, and K. N. Houk: "Conformation-Dependent State Selectivity in O-O Cleavage of ONOONO: An 'Inorganic Cope Rearrangement' Helps Explain the Observed Negative Activation Energy in the Oxidation of Nitric Oxide by Dioxygen," J. Am. Chem. Soc., 124, 9469-9475 (2002). (PDF)

531. Ilyas Washington and K. N. Houk: "Epoxidations by Peracid Anions in Water: Ambiphilic Oxenoid Reactivity and Stereoselectivity," Org. Lett., 4, 2661-2664 (2002). (PDF)

532. Sarah Wilsey and K. N. Houk: "'H/Vinyl' and 'Alkyl/Vinyl' Conical Intersections Leading to Carbene Formation from the Excited States of Cyclohexene and Norbornene," J. Am. Chem. Soc., 124, 11182-11190 (2002). (PDF)

533.Claus Schindele, K. N. Houk, and Herbert Mayr: "Relationships Between Carbocation Stabilities and Electrophilic Reactivity Parameters, E: Quantum Mechanical Studies of Benzhydryl Cation Structures and Stabilities," J. Am. Chem. Soc., 124, 11208-11214 (2002). (PDF)

534. John Limanto, John A. Tallarico, James R. Porter, Kelli S. Khuong, K. N. Houk, and Marc L. Snapper: "Intramolecular Cycloadditions of Cyclobutadiene with Olefins," J. Am. Chem. Soc., 124, 14748-14758 (2002). (PDF)

535. Andrew G. Leach and K. N. Houk: "The Ene Reactions of Nitroso Compounds Involve Polarized Diradical Intermediates," J. Am. Chem. Soc., 124, 14820-14821 (2002). (PDF)

536. Sarah Wilsey and K. N. Houk: "'H/Vinyl' Conical Intersections for Dienes: A Mechanism for the Photochemical Hula-Twist," Photochem. & Photobiol., 76, 616-621 (2002).

537. Gregori Ujaque, Joseph E. Norton, and K. N. Houk: "Electrostatic Interactions between Substituents as Regioselectivity Control Elements in Diels-Alder Cycloadditions. A DFT Study of Cycloadditions of 1-Methoxy-4-trimethylsiloxy Dienes with Acrylonitrile," J. Org. Chem., 67, 7179-7184 (2002). (PDF)

538. Xiyun Zhang, Qiaolin Deng, Sandy H. Yoo, and K. N. Houk: "Origins and Predictions of Stereoselective Antibody Catalysis: Theoretical Analysis of Diels-Alder Catalysis by 39A11 and Its Germ-Line Antibody," J. Org. Chem., 67, 9043-9053 (2002). (PDF)

539. Linh Hoang, S. Bahmanyar, K. N. Houk, and Benjamin List: "Kinetic and Stereochemical Evidence for the Involvement of Only One Proline Molecule in the Transition States of Proline-Catalyzed Intra- and Intermolecular Aldol Reactions," J. Am. Chem. Soc., 125, 16-17 (2003). (PDF)

540. Carina E. Cannizzaro, Jon A. Ashley, K. D. Janda, and K. N. Houk: "Experimental Determination of the Absolute Enantioselectivity of an Antibody-Catalyzed Diels-Alder Reaction and Theoretical Explorations of the Origins of Stereoselectivity," J. Am. Chem. Soc., 125, 2489-2506 (2003). (PDF)

541. Gregori Ujaque, Dean J. Tantillo, Yunfeng Hu, K. N. Houk, Kinya Hotta, and Donald Hilvert: "Catalysis on the Coastline: Theozyme, Molecular Dynamics, and Free Energy Perturbation Analysis of Antibody 21D8 Catalysis of the Decarboxylation of 5-Nitro-3-Carboxybenzisoxazole," J. Comput. Chem., 24, 98-110 (2003).

542. Mahmood M. Khaledy, Mohammad Y. S. Kalani, Kelli S. Khuong, K. N. Houk, Viktorya Aviyente, Reinhard Neier, Nicolas Soldermann, and Joerg Velker: "Origins of Boat or Chair Preferences in the Ireland-Claisen Rearrangements of Cyclohexeneyl Esters: A Theoretical Study," J. Org. Chem., 68, 572-577 (2003). (PDF)

543. Hiroshi Isobe, Yu Takano, Yasutaka Kitagawa, Takashi Kawakami, Syusuke Yamanaka, Kizashi Yamaguchi, and K. N. Houk: "Systematic Comparisons between Broken-Symmetry and Symmetry-Adapted Approaches to Transition States by Chemical Indices: A Case Study of the Diels-Alder Reactions," J. Phys. Chem. A., 107, 682-694 (2003). (PDF)

544. Zhi-Xiang Yu and K. N. Houk: "Why Trimerization? Computational Elucidation of the Origin of Selective Trimerization of Ethene Catalyzed by [TaCl3(CH3)2] and an Agostic-Assited Hydride Transfer Mechanism," Angew. Chem. Int. Ed., 42, 808-811 (2003). (PDF)

545. S. Bahmanyar, K. N. Houk, Harry J. Martin, and Benjamin List: "Quantum Mechanical Predictions of the Stereoselectivities of Proline-Catalyzed Asymmetric Intermolecular Aldol Reactions," J. Am. Chem. Soc., 125, 2475-2479 (2003). (PDF)

546. Leif P. Olson, Michael D. Bartberger, and K. N. Houk: "Peroxynitrate and Peroxynitrite: A Complete Basis Set Investigation of Similarities and Differences between These NOx Species," J. Am. Chem. Soc., 125, 3999-4006 (2003). (PDF)

547. Andrew G. Leach, Renxiao Wang, G. Erich, Wohlhieter, Saeed I. Khan, Michael E. Jung, and K. N. Houk: "Theoretical Elucidation of Kinetic and Thermodynamic Control of Radical Addition Regioselectivity," J. Am. Chem. Soc., 125, 4271-4278 (2003). (PDF)

548. S. Bahmanyar and K. N. Houk: "Origins of Opposite Absolute Stereoselectivities in Proline-Catalyzed Direct Mannich and Aldol Reactions," Org. Lett., 5, 1249-1251 (2003). (PDF)

549. Andrew G. Leach and K. N. Houk: "The Mechanism and Regioselectivity of the Ene Reactions of Nitroso Compounds: A Theoretical Study of Reactivity, Regioselectivity, and Kinetic Isotope Effects Establishes a Stepwise Path Involving Polarized Diradical Intermediates," Org. Biomol. Chem., 1, 1389-1403 (2003). (PDF)

550. Patrick S. Lee, Xiyun Zhang, and K. N. Houk: "Origins of Inward Torquoselectivity by Silyl Groups and Other s-Acceptors in Electrocyclic Reactions of Cyclobutenes," J. Am. Chem. Soc., 125, 5072-5079 (2003). (PDF)

551. Xiyun Zhang, K. N. Houk, Songnian Lin, and Samuel J. Danishefsky: "Mechanism of cis-Enamide Formation from N-(a-Silyl)allyl Amides: Synthetic Potential of Stepwise Dyotropic Rearrangements," J. Am. Chem. Soc., 125, 5111-5114 (2003). (PDF)

552. Kersey A. Black, Sarah Wilsey, and K. N. Houk: "Dissociative and Associative Mechanisms of Cope Rearrangements of Fluorinated 1,5-Hexadienes and 2,2'-Bis-methylenecyclopentanes," J. Am. Chem. Soc., 125, 6715-6724 (2003). (PDF)

553. Andrew G. Leach, E. Goldstein, and K. N. Houk: "A Cornucopia of Cycloadducts: Theoretical Predictions of the Mechanisms and Products of the Reactions of Cyclopentadiene with Cycloheptatriene," J. Am. Chem. Soc., 125, 8330-8339 (2003). (PDF)

554. Emanuel Vogel, Martin Michels, Lars Zander, Johann Lex, Nurcan S. Tuzun, and Kendall N. Houk: "Spirodiporphyrins - As Binuclear Metal Complexes," Angew. Chem. Int. Ed., 42, 2857-2862 (2003). (PDF)

555. N. S. Tuzun, V. Aviyente, and K. N. Houk: "A Theoretical Study on the Mechanism of the Cyclopolymerization of Diallyl Monomers," J. Org. Chem., 68, 6369-6374 (2003). (PDF)

556. Ilyas Washington and K. N. Houk: "Strategies for the Design of Organic Aziridination Reagents and Catalysts: Transition Structures for Alkene Aziridinations by NH Transfer," J. Org. Chem., 68, 6497-6501 (2003). (PDF)

557. Patrick S. Lee, Shogo Sakai, Peter Horstermann, Wolfgang R. Roth, E. Adam Kallel, and K. N. Houk: "Altering the Allowed/Forbidden Gap in Cyclobutene Electrocyclic Reactions: Experimental and Theoretical Evaluations of the Effect of Planarity Constraints," J. Am. Chem. Soc., 125, 5839-5848 (2003). (PDF)

558. Michael E. Jung, Alexandra van den Heuvel, Andrew G. Leach, and K. N. Houk: "Unexpected Syn Hydride Migration in the Non-aldol Aldol Reaction," Org. Lett., 5, 3375-3378 (2003). (PDF)

559. Jennifer Y. Cho, Andrew Dutton, Tom Miller, K. N. Houk, and Jon M. Fukuto: "Oxidation of N-hydroxyguanidines by Copper(II): Model Systems for Elucidating the Physiological Chemistry of the Nitric Oxide Biosynthetic Intermediate N-hydroxyl-L-arginine," Archives of Biochem. and Biophys., 417, 65-76 (2003).

560. Fredrik Haeffner, K. N. Houk, Suzanne M. Schulze, and Jeehiun K. Lee: "Concerted Rearrangement versus Heterolytic Cleavage in Anionic [2,3]- and [3,3]-Sigmatropic Shifts. A DFT Study of Relationships among Anion Stabilities, Mechanisms, and Rates," J. Org. Chem., 68, 2310-2316 (2003). (PDF)

561. K. N. Houk, Bruce N. Hietbrink, Michael D. Bartberger, Patrick R. McCarren, Bo Yoon Choi, Robert D. Voyksner, Jonathan S. Stamler, and Eric J. Toone: "Nitroxyl Disulfides, Novel Intermediates in Transnitrosation Reactions," J. Am. Chem. Soc., 125, 6972-6976 (2003). (PDF)

562. Xueyong Zhu, Andreas Heine, Frederic Monnat, K. N. Houk, Kim D. Janda, and Ian A. Wilson: "Structural Basis for Antibody Catalysis of a Cationic Cyclization Reaction," J. Mol. Biol., 329, 69-83 (2003).

563. Daniel A. Singleton, Chao Hang, Michael J. Szymanski, Matthew P. Meyer, Andrew G. Leach, Keith T. Kuwata, Jenny S. Chen, Alexander Greer, Christopher S. Foote, and K. N. Houk: "Mechanism of Ene Reactions of Singlet Oxygen. A Two-Step No-Intermediate Mechanism," J. Am. Chem. Soc., 125, 1319-1328 (2003). (PDF)

564. K. N. Houk, Andrew G. Leach, Susanna P. Kim, Xiyun Zhang: "Binding Affinities of Host-Guest, Protein-Ligand, and Protein-Transition-State Complexes," Angew. Chem. Int. Ed., 42, 4872-4897 (2003). (PDF)

565. Zhi-Xiang Yu and K. N. Houk: "Intramolecular 1,3-Dipolar Ene Reactions of Nitrile Oxides Occur by Stepwise 1,1-Cycloaddition/Retro-Ene Mechanisms," J. Am. Chem. Soc., 125, 13825-13830 (2003). (PDF)

566. Kelli S. Khuong and K. N. Houk: "One-Bond, Two-Bond, and Three-Bond Mechanisms in Thermal Deazetizations of 2,3-Diazabicyclo[2.2.2]oct-2-enes, trans-Azomethane, and 2,3-Diazabicyclo[2.2.1]hept-2-ene," J. Am. Chem. Soc., 125, 14867-14883 (2003). (PDF)

567. Diana S. Hamilton, Xiyun Zhang, Zhebo Ding, Ina Hubatsch, K. N. Houk, Bruce Ganem and Donald J. Creighton: "Mechanism of the Glutathione Transferase-Catalyzed Conversion of Antitumor 2-Crotonyloxymethyl-2-cycloalkenones to GSH Adducts," J. Am. Chem. Soc., 125, 15049-15058 (2003). (PDF)

568. Michael Prakesch, Danielle GrŽe, RenŽ GrŽe, Jennifer Carter, Ilyas Washington, and K. N. Houk: "Stereoselectivity of Nitrile Oxide Cycloadditions to Chiral Allylic Fluorides: Experiment and Theory," Chem. Eur. J., 9, 5664-5672 (2003). (PDF)

569. Zhi-Xiang Yu, Pierluigi Caramella, and K. N. Houk: "Dimerizations of Nitrile Oxides to Furoxans Are Stepwise via Dinitrosoalkene Diradicals: A Density Functional Theory Study," J. Am. Chem. Soc., 125, 15420-15425 (2003). (PDF)

570. John Limanto, Kelli S. Khuong, K. N. Houk, and Marc L. Snapper: "Intramolecular Cycloadditions of Cyclobutadiene with Dienes: Experimental and Computational Studies of the Competing (2 + 2) and (4 + 2) Modes of Reaction," J. Am. Chem. Soc., 125, 16310-16321 (2003). (PDF)

571. Grigoriy Vayner, K. N. Houk, and Y.-K. Sun: "Origins of Enantioselectivity in Reductions of Ketones on Cinchona Alkaloid Modified Platinum," J. Am. Chem. Soc., 126, 199-203 (2004). (PDF)

572. V. Maggiotti, S. Bahmanyar, M. Reiter, M. Resmini, K. N. Houk, and V. Gouverneur: "Unusual Reversal of Regioselectivity in Antibody-Mediated Aldol Additions with Unsymmetrical Methyl Ketones," Tetrahedron, 60, 619-632 (2004).

573. Vildan Guner, Kelli S. Khuong, Andrew G. Leach, Patrick S. Lee, Michael D. Bartberger, and K. N. Houk: "A Standard Set of Pericyclic Reactions of Hydrocarbons for the Benchmarking of Computational Methods: The Performance of ab Initio, Density Functional, CASSCF, CASPT2, and CBS-QB3 Methods for the Prediction of Activation Barriers, Reaction Energetics, and Transition State Geometries," J. Phys. Chem A., 107, 11445-11459 (2003). (PDF)

574. Andrew S. Dutton, Jon M. Fukuto, and K. N. Houk: "Mechanisms of HNO and NO Production from Angeli's Salt: Density Functional and CBS-QB3 Theory Predictions," J. Am. Chem. Soc., 126, 3795-3800 (2004). (PDF)

575. Dean J. Tantillo, Roald Hoffmann, Kendall N. Houk, Eric C. Brown, and Daven K. Henze: "Extended Barbaralanes: Sigmatropic Shiftamers or sigma-Polyacenes?" J. Am. Chem. Soc., 126, 4256-4263 (2004). (PDF)

576. Vildan A. Guner, Kelli S. Khuong, K. N. Houk, Anthony Chuma, and Peter Pulay: "The Performance of the Handy/Cohen Functionals, OLYP and O3LYP, for the Computation of Hydrocarbon Pericyclic Reaction Activation Barriers," J. Phys. Chem. A, 108, 2959-2965 (2004). (PDF)

577. Travis Dudding and Kendall N. Houk: "Computational Predictions of Stereochemistry in Asymmetric Thiazolium- and Triazolium-Catalyzed Benzoin Condensations," Proc. Natl. Acad. Sci. USA, 101, 5770-5775 (2004). (PDF)

578. Ian W. Davies, Jean-Francois Marcoux, Jeffery T. Kuethe, Michael D. Lankshear, Jeremy D. O. Taylor, Nancy Tsou, Peter G. Dormer, David L. Hughes, K. N. Houk, and Vildan Guner: "Demonstrating the Synergy of Synthetic, Mechanistic, and Computational Studies in a Regioselective Aniline Synthesis," J. Org. Chem., 69, 1298-1308 (2004). (PDF)

579. Ilyas Washington, K. N. Houk, and Alan Armstrong: "Strategies for the Design of Organic Aziridination Reagents and Catalysts: Transition Structures for Alkene Aziridinations by NH Transfer," J. Org. Chem., 68, 6497-6501 (2003). (PDF)

580. Andrew S. Dutton, Jon M. Fukuto, and K. N. Houk: "The Mechanism of NO Formation from the Decomposition of Dialkylamino Diazeniumdiolates: Density Functional Theory and CBS-QBS Predictions," Inorg. Chem., 43, 1039-1045 (2004). (PDF)

581. Ian W. Davies, Vildan A. Guner, and K. N. Houk: "Theoretical Evidence for Oxygenated Intermediates in the Reductive Cyclization of Nitrobenzenes," Org. Lett., 6, 743-746 (2004). (PDF)

582. Raffaella D'Auria, Richard P. Turco, and K. N. Houk: "Effects of Hydration on the Properties of Protonated-Water-Nitric Acid Clusters," J. Phys. Chem. A, 108, 3756-3765 (2004). (PDF)

583. Michael Bendikov, K. N. Houk, Hieu M. Duong, Kyle Starkey, Emily A. Carter, and Fred Wudl: "Oligoacenes: Theoretical Prediction of Open-Shell Singlet Diradical Ground States," J. Am. Chem. Soc., 126, 7416-7417 (2004). Correction: J. Am. Chem. Soc., 126, 10493 (2004). (PDF)

584. Audrey Auffrant, Bernhard Jaun, Peter D. Jarowski, Kendall N. Houk, and Francois Diederich: "Peralkynylated Buta-1,2,3-Trienes: Exceptionally Low Rotational Barriers of Cumulenic C=C Bonds in the Range of Those of Peptide C-N Bonds," Chem. Eur. J., 10, 2906-2911 (2004). (PDF)

585. K. N. Houk, Dean J. Tantillo, Courtney Stanton, and Yunfeng Hu: "What Have Theory and Crystallography Revealed About the Mechanism of Catalysis by Orotidine Monophosphate Decarboxylase?" Top. Curr. Chem., 238, 1-22 (2004). DOI 10.1007/b94536

586. Grigoriy Vayner, K. N. Houk, William L. Jorgensen, and John I. Brauman: "Steric Retardation of SN2 Reactions in the Gas Phase and Solution," J. Am. Chem. Soc., 126, 9054-9058 (2004). (PDF)

587. Dean J. Tantillo and K. N. Houk: "Theozymes and Catalyst Design" in Stimulating Concepts in Chemistry, Fritz Vogtle, J. Fraser Stoddart, and Masakatsu Shibasaki, eds., Weinheim, Germany: Wiley-VCH, 2000.

588. Kersey A. Black, Andrew G. Leach, M. Yashar S. Kalani, and K. N. Houk: "Antibody-Catalyzed Oxy-Cope Rearrangement: Mechanism and Origins of Catalysis and Stereoselectivity from DFT Quantum Mechanics and Flexible Docking," J. Am. Chem. Soc., 126, 9695-9708 (2004). (PDF)

589. K. N. Houk and Benjamin List: "Guest Editorial: Asymmetric Organocatalysis," Acc. Chem. Res., 37, 487-487 (2004). (PDF)

590. Christophe Allemann, Ruth Gordillo, Fernando R. Clemente, Paul Ha-Yeon Cheong, and K. N. Houk: "Theory of Asymmetric Organocatalysis of Aldol and Related Reactions: Rationalizations and Predictions," Acc. Chem. Res., 37, 558-569 (2004). (PDF)

591. Zhi-Xiang Yu, Paul A. Wender, and K. N. Houk: "On the Mechanism of [Rh(CO)2Cl]2-Catalyzed Intermolecular (5 + 2) Reactions between Vinylcyclopropanes and Alkynes," J. Am. Chem. Soc., 126, 9154-9155 (2004). (PDF)

592. Carina E. Cannizzaro and K. N. Houk: "Theoretical Study of the Stereoselective Additions of Chiral Alcohols to Ketenes," J. Am .Chem. Soc., 126, 10992-11008 (2004). (PDF)

593. Yi-Lei Zhao, K. N. Houk, Dalit Rechavi, Alessandro Scarso, and Julius Rebek, Jr.: "Equilibrium Isotope Effects as a Probe of Nonbonding Attractions," J. Am. Chem. Soc., 126, 11428-11429 (2004). (PDF)

594. Michael Prakesch, Erwan Kerouredan, Danielle Gree, Rene Gree, Jason DeChancie, and K. N. Houk: "The Propargylic Route as Efficient Entry to Monofluoro and Gem-Difluoro Compounds: Mechanistic Considerations," J. Fluorine Chem., 125, 537-541 (2004).

595. Andrew G. Leach, K. N. Houk, and Jean-Louis Reymond: "Theoretical Investigation of the Origins of Catalysis of a Retro-Diels-Alder Reaction by Antibody 10F11," J. Org. Chem., 69, 3683-3692 (2004). (PDF)

596. Yunfeng Hu, K. N. Houk, Kazuya Kikuchi, Kinya Hotta, and Donald Hilvert: "Nonspecific Medium Effects Versus Specific Group Positioning in the Antibody and Albumin Catalysis of the Base-Promoted Ring-Opening Reactions of Benzisoxazoles," J. Am. Chem. Soc., 126, 8197-8205 (2004). (PDF)

597. Yilei Zhao, K. N. Houk, and Leif P. Olson: "Mechanisms of Peroxynitrous Acid and Methyl Peroxynitrite, ROONO (R = H, Me), Rearrangements: A Conformation-Dependent Homolytic Dissociation," J. Phys. Chem. A, 108, 5864-5871 (2004). (PDF)

598. Nurcan Tuzun, Viktorya Aviyente, and K. N. Houk: "Theoretical Study of Factors Controlling Rates of Cyclization of Radical Intermediates from Diallylamine and Diallylammonium Monomers in Radical Polymerizations," J. Org. Chem., 67, 5068-5075 (2002). (PDF)

599. Fernando R. Clemente and K. N. Houk: "Computational Proof of the Enamine Mechanism of Intramolecular Aldol Reactions Catalyzed by Proline," Angew. Chem. Int. Ed., 43, 5766-5768 (2004). (PDF)

600. Xiyun Zhang and Kendall N. Houk: "Why Enzymes Are Proficient Catalysts: Beyond the Pauling Paradigm," Acc. Chem. Res., 37, 379-385 (2005). (PDF)

601. Kelli S. Khuong, Walter H. Jones, William A. Pryor, and K. N. Houk: "The Mechanism of the Self-Initiated Thermal Polymerization of Styrene. Theoretical Solution of a Classic Problem," J. Am. Chem. Soc., 1265-1277 (2005). (PDF)

602. Xiyun Zhang, Kendall N. Houk, and James L. Leighton: "Origins of Stereoselectivity in Strain-Release Allylations," Angew Chem. Int. Ed., 44, 938-941 (2005). (PDF)

603. Dean J. Tantillo, Andrew G. Leach, Xiyun Zhang, and K. N. Houk: "Theoretical Studies of Antibody Catalysis," in Catalytic Antibodies, Ehud Keinan, ed., Weinheim, Germany: Wiley-VCH, 2004, pp. 72-117.

604. Zeve R. Akerling, Joseph E. Norton, and K. N. Houk: "DFT Study of Pericyclic Reaction of Cascades in the Synthesis of Antibiotic TAN-1085," Org. Lett., 6, 4273-4275 (2004). (PDF)

605. Paul Ha-Yeon Cheong and K. N. Houk: "Origins of Selectivities in Proline-Catalyzed a-Aminoxylations," J. Am. Chem. Soc., 126, 13912-13913 (2004). (PDF)

606. Vildan Adar Guner, K. N. Houk, and Ian W. Davies: "Computational Studies on the Electrocyclizations of 1-Amino-1,3,5-hexatrienes," J. Org. Chem., 69, 8024-8028 (2004). (PDF)

607. Michael E. Jung, Sun-Joon Min, K. N. Houk, and Daniel Ess: "Synthesis and Relative Stability of 3,5-Diacyl-4,5-dihydro-1H-pyrazoles Prepared by Dipolar Cycloaddition of Enones and a-Diazoketones," J. Org. Chem., 69, 9085-9089 (2004). (PDF)

608. Paul Ha-Yeon Cheong, K. N. Houk, Jayakumar S. Warrier, Stephen Hanessian: "Catalysis of the Hajos - Parrish - Eder - Sauer - Wiechert Reaction by cis- and trans-4,5-Methanoprolines: Sensitivity of Proline Catalysis to Pyrrolidine Ring Conformation," Adv. Synth. & Cat., 346, 1111-1115 (2004). (PDF)

609. Bruce N. Hietbrink, Dean J. Tantillo, Kendall N. Houk, and Craig A. Merlic: "Chromium Tricarbonyl-Coordinated Carbocations," in Carbocation Chemistry, George A. Olah and G. K. Surya Prakash, eds., Hoboken, NJ: Wiley Interscience, 2004, pp. 279-289.

610. Sigal Saphier, Yunfeng Hu, Subhash C. Sinha, K. N. Houk, and Ehud Keinan: " Origin of Selectivity in the Antibody 20F10-Catalyzed Yang Cyclization," J. Am. Chem. Soc., 127, 132-145 (2005). (PDF)

611. Katrina M. Miranda, Andrew S. Dutton, Lisa A. Ridnour, Christian A. Foreman, Eleonora Ford, Nazareno Paolocci, Tatsuo Katori, Carlo G. Tocchetti, Daniele Mancardi, Douglas D. Thomas, Michael G. Espey, K. N. Houk, Jon M. Fukuto, and David A. Wink: "Mechanism of Aerobic Decomposition of Angeli's Salt (Sodium Trioxodinitrate) at Physiological pH," J. Am. Chem. Soc., 127, 722-731 (2005). (PDF)

612. Jon M. Fukuto, Andrew S. Dutton, Kendall N. Houk: "The Chemistry and Biology of Nitroxyl (HNO): A Chemically Unique Species with Novel and Important Biological Activity," ChemBioChem, 6, 612-619 (2005). (PDF)

613. Yu Takano and K. N. Houk: "Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules," J. Chem. Theory & Comp., 1, 70-77 (2005). (PDF)

614. Avril R. Williams, Brian H. Northrop, Kendall N. Houk, J. Fraser Stoddart, and David J. Williams: "The Influence of Constitutional Isomerism and Change on Molecular Recognition Processes," Chem. Eur. J., 10, 5406-5421 (2004). (PDF)

615. Peter D. Jarowski, Francois Diederich, and K. N. Houk: "Structures and Stabilities of Diacetylene-Expanded Polyhedranes by Quantum Mechanics and Molecular Mechanics," J. Org. Chem., 70, 1671-1678 (2005). (PDF)

616. Kelli S. Khuong, Chris M. Beaudry, Dirk Trauner, and K. N. Houk: "Dienophile Twisting and Substituent Effects Influence Reaction Rates of Intramolecular Diels-Alder Cycloadditions: A DFT Study," J. Am. Chem. Soc., 127, 3688-3689 (2005). (PDF)

617. Joseph E. Norton and K. N. Houk: "Electronic Structures and Properties of Twisted Polyacenes," J. Am. Chem. Soc., 127, 4162-4163 (2005). (PDF)

618. Pierluigi Caramella, Paolo Quadrelli, Lucio Toma, Silvano Romano, Kelli S. Khuong, Brian Northrop, and K. N. Houk: "The Three Corrugated Surfaces of 1,4-Divinyltetramethylene Diradical Intermediates and Their Connections to 1,2-Divinylcyclobutane, 4-Vinylcyclohexene, 1,5-Cyclooctadiene, and Two Butadienes," J. Org. Chem., 70, 2994-3008 (2005). (PDF)

619. Jon M. Fukuto, Michael D. Bartberger, Andrew S. Dutton, Nazareno Paolocci, David A. Wink, and K. N. Houk: "The Physiological Chemistry and Biological Activity of Nitroxyl (HNO): The Neglected, Misunderstood, and Enigmatic Nitrogen Oxide," Chem. Res. Toxicol., 18, 790-801 (2005). (PDF)

620. Yi-Lei Zhao, Michael D. Bartberger, Kei Goto, Keiichi Shimada, Takayuki Kawashima, and K. N. Houk: "Theoretical Evidence for Enhanced NO Dimerization in Aromatic Hosts: Implications for the Role of the Electrophile (NO)2 in Nitric Oxide Chemistry," J. Am. Chem. Soc., 127, 7964-7965 (2005). (PDF)

621. Christopher P. Suhrada, Cenk Selcuki, Maja Nendel, Carina Cannizzaro, K. N. Houk, Peter-Jurgen Rissing, Dirk Baumann, Dieter Hasselmann: "Dynamic Effects on [3,3] and [1,3] Shifts of 6-Methylenebicyclo[3.2.0]hept-2-ene," Angew. Chem. Int. Ed., 44, 3548-3552 (2005). (PDF)

622. Paul Ha-Yeon Cheong and K. N. Houk: "Origins and Predictions of Stereoselectivity in Intramolecular Aldol Reactions Catalyzed by Proline Derivatives," Synthesis, 9, 1533-1537 (2005). (PDF)

623. Andrew S. Dutton, Jon M. Fukuto, and Kendall N. Houk: "Theoretical Reduction Potentials for Nitrogen Oxides from CBS-QB3 Energetics and (C)PCM Solvation Calculations," Inorg. Chem., 44, 4024-4028 (2005). (PDF)

624. Gavin O. Jones, Daniel H. Ess, and Kendall N. Houk: "Activation Energies and Reaction Energetics for 1,3-Dipolar Cycloadditions of Hydrazoic Acid with C-C and C-N Multiple Bonds from High-Accuracy and Density Functional Quantum Mechanical Calculations," Helvetica Chimica Acta, 7, 1702-1710 (2005). (PDF)

625.Yi Liu, Scott A. Vignon, Xiyun Zhang, K. N. Houk, and J. Fraser Stoddart: "Conformational Diastereoisomerism in a Chiral Pretzelane," Chem. Comm., 3927-3929, (2005).

626. Fernando R. Clemente and K. N. Houk: "Theoretical Studies of Stereoselectivities of Intramolecular Aldol Cyclizations Catalyzed by Amino Acids," J. Am. Chem. Soc., 127, 11294-11301 (2005). (PDF)

627. Gavin O. Jones, Vildan A. Guner, and K. N. Houk: "Diels-Alder Reactions of Cyclopentadiene and 9,10-Dimethylanthracene with Cyanoalkenes: The Performance of Density Functional Theory and Hartree-Fock Calculations for the Prediction of Substituent Effects," J. Phys. Chem. A, 110, 1216-1224 (2006). (PDF)

628.Andrew S. Dutton, Jon M. Fukuto, and K. N. Houk: "Quantum Mechanical Determinations of Reaction Mechanisms, Acid Base, and Redox Properties of Nitrogen Oxides and Their Donors," Methods in Enzymology, 396, 26-44 (2005).

629. Daniel H. Ess and K. N. Houk: "Activation Energies of Pericyclic Reactions: Performance of DFT, MP2, and CBS-QB3 Methods for the Prediction of Activation Barriers and Reaction Energetics of 1,3-Dipolar Cycloadditions, and Revised Activation Enthalpies for a Standard Set of Hydrocarbon Pericyclic Reactions," J. Phys. Chem. A., 109, 9542-9553 (2005). (PDF)

630. Ruth Gordillo, Jennifer Carter, and K. N. Houk: "Theoretical Explorations of Enantioselectivity Alkylation Reaction of Pyrroles and Indoles Organocatalyzed by Chiral Imidazolidinones," Adv. Synth. & Cat., 346, 1175-1185 (2005). (PDF)

631. Andrew G. Leach, K. N. Houk, Ian W. Davies: "The Origins of Periselectivity and Substituent Effects in Electrocyclizations of o-Nitrostyrenes: A Computational Study," Synthesis, 19, 3463-3467 (2005). (PDF)

632. Katrina M. Miranda, Tatsuo Katori, Claudia L. Torres de Holding, Lynta Thomas, Lisa A. Ridnour, William J. McLendon, Stephani M. Cologna, Andrew S. Dutton, Hunter c. Champion, Daniele Mancardi, Carlo G. Tocchetti, Joseph E. Saavedra, Larry K. Keefer, K. N. Houk, Jon M. Fukuto, David A. Kass, Nazareno Paolocci, and David A. Wink: "Comparison of the NO and HNO Donating Properties of Diazeniumdiolates: Primary Amine Adducts Release HNO in Vivo," J. Med. Chem., 48, 8220-8228 (2005). (PDF)

633. Y. Liu, S. A. Vignon, P. A. Bonvallet, S. I. Khan, K. N. Houk, and J. F. Stoddart: "Dynamic Chriality in Donor-Acceptor Prezelanes," J. Org. Chem., 70, 9334-9344 (2005). (PDF)

634. Xiyun Zhang and K. N. Houk: "Acid-Base Catalysis by Pure Water: The Aldol Reaction," J. Org. Chem., 70, 9712-9716 (2005). (PDF)

635. Yi-Lei Zhao, Walter H. Jones, Frederic Monnat, Fred Wudl, and K. N. Houk: "Mechanisms of Thermal Decomposition of Polysulfones: A DFT and CBS-QB3 Study," Macromolecules, 38, 10279-10285 (2005). (PDF)

636. Charles Doubleday, Christopher P. Suhrada, and K. N. Houk: "Dynamics of the Degenerate Rearrangement of Bicyclo[3.1.0]hex-2-ene," J. Am. Chem. Soc., 128, 90-94 (2006). (PDF)

637. Susumu Mitsumori, Haile Zhang, Paul Ha-Yeon Cheong, K. N. Houk, Fujie Tanaka, and Carlos F. Barbas, III: "Direct Asymmetric anti-Mannich-Type Reactions Catalyzed by a Designed Amino Acid," J. Am. Chem. Soc., 128, 1040-1041 (2006). (PDF)

638. Yi-Lei Zhao and K. N. Houk: "Thionitroxides, RSHNO¥: The Structure of the SNO Moiety in "S-Nitrosohemoglobin," A Possible NO Reservoir and Transporter," J. Am. Chem. Soc., 128, 1422-1423 (2006). (PDF)

639. C. Ozturk, V. Aviyente, and K. N. Houk: "Modeling the Stereoselectivity of the Johnson-Claisen Rearrangement in the Danishefsky Synthesis of Gelsemine," J. Org. Chem., 70, 7028-7034 (2005). (PDF)

640. Paul Ha-Yeon Cheong, Haile Zhang, Rajee Thayumanavan, Fujie Tanaka, K. N. Houk, and Carlos F. Barbas III: "Pipecolic Acid-Catalyzed Direct Asymmetric Mannich Reactions," Org. Lett., 8, 811-814 (2006). (PDF)

641. Susan N. Pieniazek and Kendall N. Houk: "The Origin of the Halogen Effect on Reactivity and Reversibility of Diels-Alder Cycloadditions Involving Furan," Ang. Chem. Int. Ed., 45, 1442-1445 (2006). (PDF)

642. Jennifer A. R. Luft, Zhi-Xiang Yu, David L. Hughes, Guy C. Lloyd-Jones, Shane W. Krska, and Kendall N. Houk: "On the Stability of the pi-Allyl Intermediate in Molybdenum-Catalyzed Asymmetric Alkylations," Tetrahedron: Asymmetry, 17, 716-724 (2006). (PDF)

643. Ruth Gordillo and K. N. Houk: "Origins of Stereoselectivity in Diels-Alder Cycloadditions Catalyzed by Chiral Imidazolidinones," J. Am. Chem. Soc., 128, 3543-3553 (2006). (PDF)

644. Paul Ha-Yeon Cheong, Heedong Yun, Samuel J. Danishefsky, and K. N. Houk: "Torsional Steering Controls the Stereoselectivity of Epoxidation in the Guanacastepene A Synthesis," Org. Lett., 8, 1513-1516 (2006). (PDF)

645. Brian H. Northrop, Daniel P. O'Malley, Alexandros L. Zografos, Phil S. Baran, and K. N. Houk: "Mechanism of the Vinylcyclobutane Rearrangement of Sceptrin to Ageliferin and Nagelamide E," Angew. Chem. Int. Ed., 45, 4126-4130 (2006). (PDF)

646. Branden Brough, Brian H. Northrop, Jacob J. Schmidt, Hsian-Rong Tseng, Kendall N. Houk, J. Fraser Stoddart, and Chih-Ming Ho: "Evaluation of Synthetic Linear Motor-Molecular Actuation Energetics, Proc. Natl. Acad. Sci. USA, 103, 8583-8588 (2006). (PDF)

647. P. D. Jarowski, F. Diederich, and K. N. Houk: "Butatrienes as Extended Alkenes: Barriers to Internal Rotation and Substitution Effects on the Stabilities of the Ground States and Transition States," J. Phys. Chem. A, 110, 7237-7246 (2006). (PDF)

648. Joseph E. Norton, Leif P. Olson, and K. N. Houk: "Theoretical Studies of Quantum Amplified Isomerizations for Imaging Systems Involving Hexamethyl Dewar Benzene and Related Systems," J. Am. Chem. Soc., 128, 7835-7845 (2006). (PDF)

649. Amy E. Hayden, Hao Xu, K. C. Nicolaou, and K. N. Houk: "Origins of Selectivity in Pericyclic Reaction Cascades for the Synthesis of Gambogin and Lateriflorone," Org. Lett., 8, 2989-2992 (2006). (PDF)

650. Arash Jabbari, Erik J. Sorensen, and K. N. Houk: "Transition States of the Retro-Ene Reactions of Allylic Diazenes," Org. Lett., 8, 3105-3107 (2006). (PDF)

651. Michelle Lee, Peter Lloyd, Xiyun Zhang, Julie M. Schallhorn, Keiki Sugimoto, Andrew G. Leach, Guillermo Sapiro, and K. N. Houk: "Shapes of Antibody Binding Sites: Qualitative and Quantitative Analyses Based on a Geomorphic Classification Scheme," J. Org. Chem., 71, 5082-5092 (2006). (PDF)

652. Robert G. Iafe and K. N. Houk: "Stereoselectivity Control by Torsional Steering in an Intramolecular Diels-Alder Reaction of Vinyl Oxocarbenium Ions," Org. Lett., 8, 3469-2372 (2006). (PDF)

653. Tinh-Alfredo V. Khuong, Gerardo Zepeda, Carlos N. Sanrame, Hung Dang, Michael D. Bartberger, K. N. Houk, and Miguel A. Garcia-Garibay: "Crankshaft Motion in a Highly Congested Bis(triarylmethyl)peroxide," J. Am. Chem. Soc., 126, 14778-14786 (2004). (PDF)

654. P. D. Jarowski, M. D. Wodrich, C. S. Wannere, P. v. R. Schleyer, and K. N. Houk: "How Large is the Conjugative Stabilization of Diynes?" J. Am. Chem. Soc., 126, 15036-15037 (2004). (PDF)

655. Yu Takano and K. N. Houk: "Conformational Preferences in the Transition States and Tetrahedral Intermediates of Transacylations. Relationships to Enzyme-Bound Conformations of Phosphonate Inhibitors of Lipases and Esterases," J. Phys. Chem. A, 108, 11740-11751 (2004). (PDF)

656. Liam C. Palmer, Yi-Lei Zhao, K. N. Houk, and Julius Rebek, Jr.: "Diastereoselection of Chiral Acids in a Cylindrical Capsule," Chem. Comm., 29, 3667-3669 (2005). (PDF)

657. Luis M. Campos, Manoj V. Warrier, Krisztina Peterfy, K. N. Houk, and Miguel A. Garcia-Garibay: "Secondary Alpha Isotope Effects on Deuterium Tunneling in Triplet o-Methylanthrones: Extraordinary Sensitivity to Barrier Width," J. Am. Chem. Soc., 127, 10178-10179 (2005). (PDF)

658. Yi-Lei Zhao, Patrick R. McCarren, K. N. Houk, Bo Yoon Choi, and Eric J. Toone: "Nitrosonium-Catalyzed Decomposition of S-Nitrosothiols in Solution: A Theoretical and Experimental Study," J. Am. Chem. Soc., 127, 10917-10924 (2005). (PDF)

659. Andrew S. Dutton, Christopher P. Suhrada, Katrina M. Miranda, David A. Wink, Jon M. Fukuto, and K. N. Houk: "Mechanism of pH-Dependent Decomposition of Monoalkylamine Diazeniumdiolates to Form HNO and NO, Deduced from the Model Compound Methylamine Diazeniumdiolate, Density Functional Theory, and CBS-QB3 Calculations," Inorg. Chem., 45, 2448-2456 (2006). (PDF)

660. Brian H. Northrop and K. N. Houk: "Vinylcyclobutane-Cyclohexene Rearrangement: Theoretical Exploration of Mechanism and Relationship to the Diels-Alder Potential Surface," J. Org. Chem., 71, 3-13 (2006). (PDF)

661. Joseph E. Norton, Alejandro L. Briseno, Fred Wudl, and K. N. Houk: "Lone-Pair Orbital Interactions in Polythiaadamantanes," J. Phys. Chem. A, 110, 9887-9899 (2006). (PDF)

662. Suzanne E. Paulson, De-Ling Liu, Grazyna E. Orzechowska, Luis M. Campos, and K. N. Houk: "Photolysis of Heptanal," J. Org. Chem., 71, 6403-6408 (2006). (PDF)

663. Yi-Lei Zhao, Christopher P. Suhrada, Michael E. Jung, and K. N. Houk: "Theoretical Investigation of the Stereoselective Stepwise Cope Rearrangement of a 3-Vinylmethylenecyclobutane," J. Am. Chem. Soc., 128, 11106-11113 (2006). (PDF)

664. Joseph E. Norton and K. N. Houk: "H/Vinyl Conical Intersections of Hexatrienes Related to the Hula-Twist Photoisomerization," Mol. Phys., 104, 993-1008 (2006). (PDF)

665. William A. Pryor, Kendall N. Houk, Christopher S. Foote, Jon M. Fukuto, Louis J. Ignarro, Giuseppe L. Squadrito, and Kelvin J. A. Davies: "Free Radical Biology and Medicine: It's a Gas, Man!" Amer. J. Physiology-Regulatory, Integrative, and Comparative Physiology, 291, R491-R511 (2006). (PDF)

666. Albert Padwa, Kenneth R. Crawford, Christopher S. Straub, Susan N. Pieniazek, and K. N. Houk: "Halo Substituent Effects on Intramolecular Cycloadditions Involving Furanyl Amides," J. Org. Chem., 71, 5432-5439 (2006). (PDF)

667. Shih-Ching Chuang, Fernando R. Clemente, Saeed I. Khan, K. N. Houk, and Yves Rubin: "Approaches to Open Fullerenes: A 1,2,3,4,5,6-Hexaadduct of C60," Org. Lett., 8, 4525-4528 (2006). (PDF)

668. Joseph E. Norton, Brian H. Northrop, Colin Nuckolls, and K. N. Houk: "Why 6-Methylpentacene Deconjugates but Avoids the Thermally Allowed Unimolecular Mechanism," Org. Lett., 8, 4915-4918 (2006). (PDF)

669. Naveen Gandra, Aaron T. Frank, Onica Le Gendre, Nahed Sawwan, David Aebisher, Joel F. Liebman, K. N. Houk, Alexander Greer, and Ruomei Gao: "Possible Singlet Oxygen Generation from the Photolysis of Indigo Dyes in Methanol, DMSO, Water, and Ionic Liquid, 1-butyl-3-methylimidazolium Tetrafluoroborate," Tetrahedron, 62, 10771-10776 (2006). (PDF)

670. Nicola Edwards, Roger Helgeson, Yi-Lei Zhao, and K. N. Houk: "Pyridine-Based Cavitands for Acid and Carboxylate Recognition," Mol. Cryst. Liq. Cryst., 456, 175-192 (2006).

671. Arash Jabbari and K. N. Houk: "Hetero-Cope Rearrangements of Nitrosobutenes. DFT Studies of Thermal and Acid-Catalyzed Reactions," Org. Lett., 8, 5975-5978 (2006). (PDF)

672. Chaitanya S. Wannere, Ankan Paul, Rainer Herges, K. N. Houk, Henry F. Schaeffer III, Paul von Rague Schleyer: "The Existence of Secondary Orbital Interactions," J. Comp. Chem., 28, 344-361 (2007). (PDF)

673. Ruth Gordillo, Travis Dudding, Christopher D. Anderson, and K. N. Houk: "Hydrogen Bonding Catalysis Operates by Charge Stabilization in Highly Polar Diels-Alder Reactions," Org. Lett., 9, 501-503 (2007). (PDF)

674. Jennifer A. R. Luft, Kieche Meleson, and K. N. Houk: "Transition Structures of Diastereoselective 1,3-Dipolar Cycloadditions of Nitrile Oxides to Chiral Homoallylic Alcohols," Org. Lett., 9, 555-558 (2007). (PDF)

675. Michael Winkler and K. N. Houk: "Nitrogen-Rich Oligoacenes: Candidates for n-Channel Orgnic Semiconductors," J. Am. Chem. Soc., 129, 1805-1815 (2007). (PDF)

676. Peter D. Jarowski, K. N. Houk, and Miguel Garcia-Garibay: "Importance of Correlated Motions on the Low Barrier Rotational Potentials of Crystalline Molecular Gyroscopes," J. Am. Chem. Soc., 129, 3110-3117 (2007). (PDF)

677. Yoshimitsu Itoh, K. N. Houk, and Koichi Mikami: "Experimental and Theoretical Studies on Radical Trifluoromethylation of Titanium Ate and Lithium Enolates," J. Org. Chem., 71, 8918-8925 (2006). (PDF)

678. Daniel H. Ess, Gavin O. Jones, and K. N. Houk: "Conceptual, Qualitative, and Quantitative Theories of 1,3-Dipolar and Diels-Alder Cycloadditions Used in Synthesis," Adv. Synth. Catal., 348, 2337-2361 (2006). (PDF)

679. Mingji Dai, David Sarlah, Maolin Yu, Samuel J. Danishefsky, Gavin O. Jones, and K. N. Houk: "Highly Selective Diels-Alder Reactions of Directly Connected Enyne Dienophiles," J. Am. Chem. Soc., 129, 645-657 (2007). (PDF)

680. Nihan Celebi-Olcum, Daniel H. Ess, Viktorya Aviyente, and K. N. Houk: "Lewis Acid Catalysis Alters the Shapes and Products of Bis-Pericyclic Diels-Alder Transition States," J. Am. Chem. Soc., 129, 4528-4529 (2007). (PDF)

681. Robert A. Moss, Jingzhi Tian, Ronald R. Sauers, Daniel H. Ess, K. N. Houk, and Karsten Krogh-Jesperson: "The Synthesis of Dichlorodiazirine and the Generation of Dichlorocarbene: Spectroscopy and Structure of Dichlorocarbene Ylides," J. Am. Chem. Soc., 129, 5167-5174 (2007). (PDF)

682. Jason DeChancie and K. N. Houk: "The Origins of Femtomolar Protein-Ligand Binding: Hydrogen-Bond Cooperativity and Desolvation Energetics in the Biotin-(Strept)Avidin Binding Site," J. Am. Chem. Soc., 129, 5419-5429 (2007). (PDF)

683. Hakan Gunaydin, Orlando Acevedo, William L. Jorgensen, and K. N. Houk: "Computation of Accurate Activation Barriers for Methyl-Transfer Reactions of Sulfonium and Ammonium Salts in Aqueous Solution," J. Chem. Theory Comput., 3, 1028-1035 (2007). (PDF)

684. Dominique Leca, Francisca Gaggini, Jerome Cassayre, Olivier Loseleur, Susan N. Pieniazek, Jennifer A. R. Luft, and K. N. Houk: "Acid-Catalyzed Aza-Diels-Alder Reactions for the Total Synthesis of (+)-Lapati B," J. Org. Chem., 72, 4284-4287 (2007). (PDF)

685. Lucas Koziol, Michael Winkler, K. N. Houk, Sugumar Venkataramani, Wolfram Sander, and Anna I. Krylov: "The 1,2,3-Tridehydrobenzene Triradical: 2B or Not 2B? The Answer is 2A!," J. Phys. Chem. A, 111, 5071-5080 (2007). (PDF)

686. Jason DeChancie, Fernando R. Clemente, Adam J. T. Smith, Hakan Gunaydin, Yi-Lei Zhao, Xiyun Zhang, and K. N. Houk: "How Similar Are Enzyme Active Site Geometries Derived from Quantum Mechanical Theozymes to Crystal Structures of Enzyme-Inhibitor Complexes? Implications for Enzyme Design," Protein Science, 16, 1851-1866 (2007). (PDF)

687. Shuangyi Wan, Hakan Gunaydin, K. N. Houk, and Paul E. Floreancig: "An Experimental and Computational Approach to Defining Structure/Reactivity Relationships for Intramolecular Addition Reactions to Bicyclic Epoxonium Ions," J. Am. Chem. Soc., 129, 7915-7923 (2007). (PDF)

688. He-Ping Wu, Daniel H. Ess, Seren Lanza, Timothy J. R. Weakley, K. N. Houk, Kim K. Baldridge, and Michael M. Haley: "Rearrangement of Iridabenzvalenes to Iridabenzenes and/or 5-Cyclopentadienyliridium(I) Complexes: Experimental and Computational Analysis of the Influence of Silyl Ring Substituents and Phosphine Ligands," Organometallics, 26, 3957-3968 (2007). (PDF)

689. Emel Adaligil, Barry D. Davis, David G. Hilmey, Young Shen, Jason M. Spruell, Jennifer S. Brodbelt, K. N. Houk, and Leo A. Paquette: "Synthesis of, and Structural Assignments to the Stereoisomers of Bis (2,2')- and Tris (2,2',2' ')-Tetrahydrofurans: Conformational Features and Ionic Binding Capacities of These Gateway Polycyclic Networks," J. Org. Chem., 72, 6215-6223 (2007). Correction: J. Org. Chem., 72, 8614-8614 (2008). (PDF)

690. Matthew D. Wodrich, Chaitanya S. Wannere, Yirong Mo, Peter D. Jarowski, Kendall N. Houk, and Paul von Rague Schleyer: "The Concept of Protobranching and its Many Paradigm Shifting Implications for Energy Evaluations," Chem. Eur. J., 13, 7731-7744 (2007). (PDF)

691. Daniel H. Ess and K. N. Houk: "Distortion/Interaction Energy Control of 1,3-Dipolar Cycloaddition Reactivity," J. Am. Chem. Soc., 129, 10646-10647 (2007). (PDF)

692. Michael J. Eichberg, K. N. Houk, Jurg Lehmann, Philip W. Leonard, Anne Marker, Joseph E. Norton, Dorota Sawicka, K. Peter C. Vollhart, Glenn D. Whitener, Stefan Wolff: "The Thermal Retro[2+2+2]cycloaddition of Cyclohexane Activated by Triscyclobutenannelation: Concerted All-Disrotatory versus Stepwise Conrotatory Pathways to Fused [12]Annulenes," Angew. Chem. Int. Ed., 46, 6894-6898 (2007). (PDF)

693. Brian H. Northrop, Joseph E. Norton, and K. N. Houk: "On the Mechanism of Peripentacene Formation from Pentacene: Computational Studies of a Prototype for Graphene Formation from Smaller Acenes," J. Am. Chem. Soc., 129, 6536-6546 (2007). (PDF)

694. Arunkumar Natarajan, C. K. Tsai, Saeed I. Khan, Patrick McCarren, K. N. Houk, and Miguel A. Garcia-Garibay: "The Photoarrangement of alpha-Santonin is a Single-Crystal-to-Single-Crystal Reaction: A Long Kept Secret in Solid-State Organic Chemistry Revealed," J. Am. Chem. Soc., 129, 9846-9847 (2007). (PDF)

695. Sun-Joon Min, Gavin O. Jones, K. N. Houk, and Samuel J. Danishefsky: "Creating Quaternary Centers with High Exo Stereoselectivity Using Activated alpha-Alkynyl Dienophiles," J. Am. Chem. Soc., 129, 10078-10079 (2007). (PDF)

696. Zhongfang Chen, De-en Jiang, Xin Lu, Holger F. Bettinger, Sheng Dai, Paul von Rague Schleyer, and K. N. Houk: "Open-Shell Singlet Character of Cyclacenes and Short Zigzag Nanotubes," Org. Lett., 9, 5449-5452 (2007). (PDF)

697. Haile Zhang, Susumu Mitsumori, Naoto Utsumi, Masanori Imai, Noemi Garcia-Delgado, Maria Mifsud, Klaus Albertshofer, Paul Ha-Yeon Cheong, K. N. Houk, Fujie Tanaka, and Carlos F. Barbas: "Catalysis of 3-Pyrrolidinecarboxylic Acid and Related Pyrrolidine Derivatives in Enantioselective anti-Mannich-Type Reactions: Importance of the 3-Acid Group on Pyrrolidine for Stereocontrol," J. Am. Chem. Soc., 130, 875-886 (2007). (PDF)

698. Claude Y. Legault, Yeimy Garcia, Craig A. Merlic, and K. N. Houk: "Origin of Regioselectivity in Palladium-Catalyzed Cross-Coupling Reactions of Polyhalogenated Heterocycles," J. Am. Chem. Soc., 129, 12664-12665 (2007). (PDF)

699. David M. Bender, Jeffrey A. Peterson, James R. McCarthy, Hakan Gunaydin, Yu Takano, and K. N. Houk: "Cyclopropanecarboxylic Acid Esters as Potential Prodrugs with Enhanced Hydrolytic Stability," Org. Lett., 10, 509-511 (2008). (PDF)

700. Zhi-Xiang Yu, Paul Ha-Yeon Cheong, Peng Liu, Claude Y. Legault, Paul A. Wender, and K. N. Houk: "Origins of Differences in Reactivities of Alkenes, Alkynes, and Allenes in [Rh(CO)2Cl]2-Catalyzed (5 + 2) Cycloaddition Reactions with Vinylcyclopropanes," J. Am. Chem. Soc., 130, 2378-2379 (2008). (PDF)

701. Gavin O. Jones and K. N. Houk: "Predictions of Substituent Effects in Thermal Azide 1,3-Dipolar Cycloadditions: Implications for Dynamic Combinatorial (Reversible) and Click (Irreversible) Chemistry," J. Org. Chem., 73, 1333-1342 (2008). (PDF)

702. Robert G. Iafe and K. N. Houk: "Intramolecular Hetero-Diels-Alder Reactions of Imine and Iminium Dienophiles: Quantum Mechanical Exploration of Mechanisms and Stereoselectivties," J. Org. Chem., 7, 2679-2686 (2008). (PDF)

703. Paul Ha-Yeon Cheong, Philip Morganelli, Michael R. Luzung, K. N. Houk, and F. Dean Toste: "Gold-Catalyzed Cycloisomerization of 1,5-Allenynes via Dual Activation of an Ene Reaction," J. Am. Chem. Soc., 130, 4517-4526 (2008). (PDF)

704. Daniel H. Ess, Gavin O. Jones, and K. N. Houk: "Transition States of Strain-Promoted Metal-Free Click Chemistry: 1,3-Dipolar Cycloadditions of Phenyl Azide and Cyclooctynes," Org. Lett., 10, 1633-1636 (2008). (PDF)

705. K. N. Houk, Arash Jabbari, H. K. Hall Jr., and Carlos Aleman: "Why delta-Valerolactone Polymerizes and gamma-Butyrolactone Does Not," J. Org. Chem., 73, 2674-2678 (2008). (PDF)

706. Hakan Gunaydin, K. N. Houk, and Vidvid Ozolins: "Vacancy-Mediated Dehydrogenation of Sodium Alanate," Proc. Natl. Acad. Sci. USA, 105, 3673-3677 (2008). (PDF)

707. Lin Jiang, Eric A. Althoff, Fernando R. Clemente, Lindsey Doyle, Daniela Rothlisberger, Alexandre Zanghellini, Jasmine L. Gallaher, Jamie L. Betker, Fujie Tanaka, Carlos F. Barbas, III, Donald Hilvert, Kendall N. Houk, Barry L. Stoddard, and David Baker: "De Novo Computational Design of Retro-Aldol Enzymes," Science, 319, 1387-1391 (2008). (PDF)

708. Steven E. Wheeler, Daniel H. Ess, and K. N. Houk: "Thinking Out of the Black Box: Accurate Barrier Heights of 1,3-Dipolar Cycloadditions of Ozone with Acetylene and Ethylene," J. Phys. Chem. A, 112, 1798-1807 (2008). (PDF)

709. Xiyun Zhang, Jason DeChancie, Hakan Gunaydin, Arnab B. Chowdry, Fernando R. Clemente, Adam J. T. Smith, T. M. Handel, and K. N. Houk: "Quantum Mechanical Design of Enzyme Active Sites," J. Org. Chem., 73, 889-899 (2008). (PDF)

710. Mathew Tredwell, Jennifer R. Luft, Marie Schuler, Kenny Tenza, K. N. Houk, and Veronique Gouverneur: "Fluorine-Directed Diastereoselective Iodocyclizations," Angew. Chem. Int. Ed., 47, 357-360 (2008). (PDF)

711. Courtney L. Stanton, I-Feng W. Kuo, Christopher J. Munday, Teodoro Laino, and K. N. Houk: "QM/MM Metadynamics Study of the Direct Decarboxylation Mechanism for Orotidine-5'-monophosphate Decarboxylase Using Two Different QM Regions: Acceleration Too Smal to Explain Rate of Enzyme Catalysts,&qout; J. Phys. Chem. B, 111, 12573-12581 (2007). (PDF)

712. Peng Liu, Paul Ha-Yeon Cheong, Zhi-Xiang Yu, Paul A. Wender, and K. N. Houk: "Substituent Effects, Reactant Preorganization, and Ligand Exchange Control the Reactivity in Rh1-Catalyzed (5+2) Cycloadditions between Vinylcyclopropanes and Alkynes," Angew. Chem. Int. Ed., 47, 3939-3941 (2008). (PDF)

713. Daniela Rothlisberger, Olga Khersonsky, Andrew M. Wollacott, Lin Jiang, Jason DeChancie, Jamie Betker, Jasmine L. Gallaher, Eric A. Althoff, Alexandre Zanghellini, Orly Dym, Shira Albeck, Kendall N. Houk, Dan S. Tawfik, and David Baker: "Kemp Elimination Catalysts by Computational Enzyme Design," Nature, 453, 190-195 (2008). (PDF)

714. Fiona Murphy Kessabi, Tammo Winkler, Jennifer A. R. Luft, and K. N. Houk: "Rearrangement of a Cyclohexyl Radical to a Cyclopentylmethyl Radical on the Avermectin Skeleton," Org. Lett., 10, 2255-2258 (2008). (PDF)

715. Courtney L. Stanton and Kendall N. Houk: "Benchmarking pKa Prediction Methods for Residues in Proteins," J. Chem. Theory Comput., 4, 951-966 (2008). (PDF)

716. Philip J. Pye, Yong-Li Zhong, Gavin O. Jones, Robert A. Reamer, Kendall N. Houk, and David Askin: "A Polar Radical Pair Pathway to Assemble the Pyrimidinone Core of the HIV Integrase Inhibitor Raltegravir Potassium," Angew. Chem. Int. Ed., 47, 4134-4136 (2008). (PDF)

717. Christopher D. Anderson, Travis Dudding, Ruth Gordillo, and K. N. Houk: "Origin of Enantioselection in Hetero-Diels-Alder Reactions Catalyzed by Naphthyl-TADDOL," Org. Lett., 10, 2749-2753 (2008). (PDF)

718. Hakan Gunaydin and K. N. Houk: "Molecular Dynamics Simulation of the HOONO Decomposition and the HO*NO2* Caged Radical Pair in Water," J. Am. Chem. Soc., 130, 10036-10037 (2008). (PDF)

719. Elizabeth H. Krenske, K. N. Houk, Bruce A. Arndtsen, and Daniel J. St. Cyr: "Cyclic 1,3-Dipoles or Acyclic Phosphonium Ylides? Electronic Characterization of 'Montrealones,'" J. Am. Chem. Soc., 130, 10052-10053 (2008). (PDF)

720. Daniel H. Ess and K. N. Houk: "Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models," J. Am. Chem. Soc., 130, 10187-10198 (2008). (PDF)

721. Joann M. Um, K. N. Houk, and Andrew J. Phillips: "Origin of Stereoselectivity in the Reduction of a Planar Oxacarbenium," Org. Lett., 10, 3769-3772 (2008). (PDF)

722. Steven E. Wheeler and K. N. Houk: "Substituent Effects in the Benzene Dimer are Due to Direct Interactions of the Substituents with the Unsubstituted Benzene," J. Am. Chem. Soc., 130, 10854-10855 (2008). (PDF)

723. Gavin O. Jones, Xuechen Li, Amy E. Hayden, K. N. Houk, and Samuel J. Danishefsky: "The Coupling of Isonitriles and Carboxylic Acids Occurring by Sequential Concerted Rearrangement Mechanisms," Org. Lett., 10, 4093-4096 (2008). (PDF)

724. Susan N. Pieniazek, Fernando R. Clemente, and Kendall N. Houk: "Sources of Error in DFT Computations of C-C Bond Formation Thermochemistries: Pi-Sigma Transformations and Error Cancellation by DFT Methods," Angew. Chem. Int. Ed., 47, 7746-7749 (2008). (PDF)

725. Daniel H. Ess, Steven E. Wheeler, Robert G. Iafe, Lai Xu, Nihan Celebi-Olcum, and Kendall N. Houk: "Bifurcations on Potential Energy Surfaces of Organic Reactions," Angew. Chem. Int. Ed., 47, 7592-7601 (2008). (PDF)

726. Daniel P. Canterbury, Alison J. Frontier, Joann M. Um, Paul H.-Y. Cheong, Dahlia A. Goldfeld, Richard A. Huhn, and K. N. Houk: "Origins of Stereoselectivity in the Oxido-Alkylidenation of Alkynes," Org. Lett., 10, 4597-4600 (2008). (PDF)

727. K. N. Houk and Paul Ha-Yeon Cheong: "Computational Prediction of Small-Molecule Catalysts," Nature, 455, 309-313 (2008). (PDF)

728. Felix Calderon, Elisa G. Doyaguez, Paul Ha-Yeon Cheong, Alfonso Fernandez-Mayoralas, and K. N. Houk: "Origins of the Double Asymmetric Induction on Proline-Catalyzed Aldol Reaction," J. Org. Chem., 73, 7916-7920 (2008). (PDF)

729. Ximin Li, Peng Liu, K. N. Houk, and Vladimir B. Birman: "Origin of Enantioselectivity in CF3-PIP-Catalyzed Kinetic Resolution of Secondary Benzylic Alcohols," J. Am. Chem. Soc., 130, 13836-13837 (2008). (PDF)

730. Andrew G. Leach, K. N. Houk, and Christopher S. Foote: "Theoretical Prediction of a Perepoxide Intermediate for the Reaction of Singlet Oxygen with trans-Cyclooctene Contrasts with the Two-Step No-Intermediate Ene Reaction for Acyclic Alkenes," J. Org. Chem., 73, 8511-8519 (2008). (PDF)

731. Hakan Gunaydin and K. N. Houk: "Molecular Dynamics Prediction of the Mechanism of Ester Hydrolysis in Water," J. Am. Chem. Soc., 130, 15232-15233. (PDF)

732. Lee M. Bishop, Michael Winkler, Kendall N. Houk, Robert G. Bergman, Dirk Trauner: "Mechanistic Investigations of the Acid-Catalyzed Cyclization of a Vinyl ortho-Quinone Methide," Chem. Eur. J., 14, 5405-5408 (2008). (PDF)

733. Hakan Gunaydin, Sergey V. Barabash, K. N. Houk, and V. Ozolins: "First-Principles Theory of Hydrogen Diffusion in Aluminum," Phys. Rev. Lett., 101, 075901 (2008). (PDF)

734. Nihan Celebi-Olcum, Daniel H. Ess, Viktorya Aviyente, and K. N. Houk: "Effect of Lewis Acid Catalysts on Diels-Alder and Hetero-Diels-Alder Cycloadditions Sharing a Common Transition State," J. Org. Chem., 73, 7472-7480 (2008). (PDF)

735. Daniel H. Ess, Amy E. Hayden, Frank-Gerrit Klarner, and K. N. Houk: "Transition States for the Dimerization of 1,3-Cyclohexadiene: A DFT, CASPT2, and CBS-QB3 Quantum Mechanical Investigation," J. Org. Chem., 73, 7586-7592 (2008). (PDF)

736. Jennifer A. R. Luft, Tammo Winkler, Fiona M. Kessabi, and K. N. Houk: "Substituent Effects on the Rearrangements of Cyclohexyl to Cyclopentyl Radicals Involving Avermectin-Related Radicals," J. Org. Chem., 73, 8175-8181 (2008). (PDF)

737. Michael N. Paddon-Row, Christopher D. Anderson, and K. N. Houk: "Computational Evaluation of Enantioselective Diels-Alder Reactions Mediated by Corey's Cationic Oxazaborolidine Catalysts," J. Org. Chem., 74, 861-868 (2009). (PDF)

738. Andrea Penoni, Giovanni Palmisano, Yi-Lei Zhao, Kendall N. Houk, Jerome Volkman, and Kenneth M. Nicholas: "On the Mechanism of Nitrosoarene-Alkyne Cycloaddition," J. Am. Chem. Soc., 131, 653-661 (2009). (PDF)

739. Yu-hong Lam, Paul Ha-Yeon Cheong, Jose M. Blasco Mata, Steven J. Stanway, Veronique Gouverneur, and K. N. Houk: "Diels-Alder Exo Selectivity in Terminal-Substituted Dienes and Dienophiles: Experimental Discoveries and Computational Explanations," J. Am. Chem. Soc., 131, 1947-1957 (2009). (PDF)

740. Steven E. Wheeler, K. N. Houk, Paul von Rague Schleyer, and Wesley D. Allen: "A Hierarchy of Homodesmotic Reactions for Thermochemistry," J. Am. Chem. Soc., 131, 2547-2560 (2009). (PDF)

741. David M. Hodgson, Christopher D. Bray, Nicholas D. Kindon, Nigel J. Reynolds, Steven J. Coote, Joann M. Um, and K. N. Houk: "Synthesis and C-Alkylation of Hindered Aldehyde Enamines," J. Org. Chem., 74, 1019-1028 (2009). (PDF)

742. Franziska Schoenebeck and K. N. Houk: "Theoretical Study of the Catalysis of Cyanohydrin Formation by the Cyclic Dipeptide Catalyst cyclo[(S)-His-(S)-Phe]," J. Org. Chem., 74, 1464-1472 (2009). (PDF)

743. Adam J. T. Smith, Xiyun Zhang, Andrew G. Leach, and K. N. Houk: "Beyond Picomolar Affinities: Quantitative Aspects of Noncovalent and Covalent Binding of Drugs to Proteins," J. Med. Chem., 52, 225-233 (2009). (PDF)

744. Adam J. T. Smith, Roger Muller, Miguel D. Toscano, Peter Kast, Homme Hellinga, Donald Hilvert, and K. N. Houk: "Structural Reorganization and Preorganization in Enzyme Active Sites: Comparisons of Experimental and Theoretical Ideal Active Site Geometries in the Multistep Serine Esterase Reaction Cycle," J. Am. Chem. Soc., 130, 15361-15373 (2008). (PDF)

745. Steven E. Wheeler and K. N. Houk: "Substituent Effects in Cation/pi Interactions and Electrostatic Potentials above the Centers of Substituted Benzenes Are Due Primarily to Through-Space Effects of the Substituents," J. Am. Chem. Soc., 131, 3126-3127 (2009). (PDF)

746. Amy E. Hayden and K. N. Houk: "Transition State Distortion Energies Correlate with Activation Energies of 1,4-Dihydrogenations and Diels-Alder Cycloadditions of Aromatic Molecules," J. Am. Chem. Soc., 131, 4084-4089 (2009). (PDF)

747. Yeimy Garcia, Franziska Schoenebeck, Claude Y. Legault, Craig A. Merlic, and K. N. Houk: "Theoretical Bond Dissociation Energies of Halo-Heterocycles: Trends and Relationships to Regioselectivity in Palladium-Catalyzed Cross-Coupling Reactions," J. Am. Chem. Soc., 131, 6632-6639 (2009). (PDF)

748. Steven E. Wheeler and K. N. Houk: "Origin of Substituent Effects in Edge-to-Face Aryl-Aryl Interactions," Mol. Phys., 107, 749-760 (2009). (PDF)

749. Hakan Gunaydin and K. N. Houk: "Mechanisms of Peroxynitrite-Mediated Nitration of Tyrosine," Chem. Res. Toxicol., 22, 894-898 (2009). (PDF)

750. P. R. McCarren, Peng Liu, Paul Ha-Yeon Cheong, Timothy F. Jamison, and K. N. Houk: "Mechanism and Transition-State Structures for Nickel-Catalyzed Reductive Alkyne-Aldehyde Coupling Reactions," J. Am. Chem. Soc., 131, 6654-6655 (2009). (PDF)

751. Joann M. Um, Huadong Xu, K. N. Houk, and Weiping Tang: "Thermodynamic Control of the Electrocyclic Ring Opening of Cyclobutenes: C=X Substituents at C-3 Mask the Kinetic Torquoselectivity," J. Am. Chem. Soc., 131, 6664-6665 (2009). (PDF)

752. Daniel P. Canterbury, Ildiko R. Herrick, Joann Um, K. N. Houk, and Alison J. Frontier: "A Torquoselective Extrusion of Isoxazoline N-oxides. Application to the Synthesis of Aryl Vinyl and Divinyl Ketones for Nazarov Cyclization," Tetrahedron, 65, 3165-3179 (2009). (PDF)

753. Franziska Schoenebeck, Daniel H. Ess, Gavin O. Jones, and K. N. Houk: "Reactivity and Regioselectivity in 1,3-Dipolar Cycloadditions of Azides to Strained Alkynes and Alekenes: A Computational Study," J. Am. Chem. Soc., 131, 8121-8133 (2009). (PDF)

754. Adam J. T. Smith, Ying Li, and K. N. Houk: "Quantum Mechanica/Molecular Mechanics Investigation of the Mechanism of Phosphate Transfer in Human Uridine-Cytidine Kinase 2," Org. Biomol. Chem., 7, 2716-2724 (2009). (PDF)

755. Lai Xu, Charles E. Doubleday, and K. N. Houk: "Dynamics of 1,3-Dipolar Cycloaddition Reactions of Diazonium Betaines to Acetylene and Ethylene: Bending Vibrations Facilitate Reaction," Angew. Chem. Int. Ed., 48, 2746-2748 (2009). (PDF)

756. Yi-Lei Zhao, Jason W. Flora, William David Thweatt, Stephen L. Garrison, Carlos Gonzalez, K. N. Houk, and Manuel Marquez: "Phosphine Polymerization by Nitric Oxide: Experimental Characterization and Theoretical Predictions of Mechanism," Inorg. Chem., 48, 1223-1231 (2009). (PDF)

757. Hui Zhu, Fernando R. Clemente, K. N. Houk, and Matthew P. Meyer: "Rate Limiting Step Precedes C-C Bond Formation in the Archetypical Proline-Catalyzed Intramolecular Aldol Reaction," J. Am. Chem. Soc., 131, 1632-1633 (2009). (PDF)

758. Brian H. Northrop, K. N. Houk, and Ashok Maliakal: "Photostability of Pentacene and 6-13-Disbustituted Pentacene Derivatives: A Theoretical and Experimental Mechanistic Study," Photochem. Photobiol. Sci., 7, 1463-1468 (2008). (PDF)

759. Carlos Aleman, Oscar Betran, Jordi Casanovas, K. N. Houk, and H. K. Hall, Jr: "Thermodynamic Control of the Polymerizability of Five-, Six-, and Seven-Membered Lactones," J. Org. Chem., 74, 6237-6244 (2009). (PDF)

760. Amy E. Hayden, Jason DeChancie, Alexander H. George, Mingji Dai, Maolin Yu, Samuel J. Danishefsky, and K. N. Houk: "Origins of the Regioselectivities in the Diels-Alder Reactions of Vinylindenes with 1,4-Quinone Monokteal and Acrolein Dienophiles," J. Org. Chem., 74, 6770-6776 (2009). (PDF)

761. Nihan Celebi Olcum, Viktorya Aviyente, and K. N. Houk: "Mechanism and Selectivity of Cinchona Alkaloid Catalyzed [1,3]-Shifts of Allylic Trichloroacetimidates," J. Org. Chem., 74, 6944-6952 (2009). (PDF)

762. Steven E. Wheeler, Antonio Moran, Susan N. Pieniazek, and K. N. Houk: "Accurate Reaction Enthalpies and Sources of Error in DFT Thermochemistry for Aldol, Mannich, and alpha-Aminoxylation Reactions," J. Phys. Chem. A, 113 10376-10384 (2009). (PDF)

763. Matthew I. Jackson, Tae H. Han, Laura Serbulea, Andrew Dutton, Eleonora Ford, Katrina M. Miranda, K. N. Houk, David A. Wink, and Jon M. Fukuto: "Kinetic Feasibility of Nitroxyl Reduction by Physiological Reductants and Biological Implications," Free Radical Biology & Medicine, 47, 1130-1139 (2009). (PDF)

764. Steven E. Wheeler and K. N. Houk: "Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes," J. Chem. Theory Comput., 5, 2301-2312 (2009). (PDF)

765. Xin Chen, Colleen K. Regan, Stephen L. Craig, Elizabeth H. Krenske, K. N. Houk, William L. Jorgensen, and John I. Brauman: "Steric and Solvation Effects in Ionic SN2 Reactions," J. Am. Chem. Soc., 131, 16162-16170 (2009). (PDF)

766. Silvia Osuna and K. N. Houk: "Cycloaddition Reactions of Butadiene and 1,3-Dipoles to Curved Arenes, Fullerenes, and Nanotubes: Theoretical Evaluation of the Role of Distortion Energies on Activation Barriers," Chem. Eur. J., 15, 13219-13231 (2009). (PDF)

767. Paul H.-Y. Cheong, Robert S. Paton, Sarah M. Bronner, G-Yoon J. Im, Neil K. Garg, and K. N. Houk: "Indolyne and Aryne Distortions and Nucleophilic Regioselectivities," J. Am. Chem. Soc., 132, 1267-1269 (2010). (PDF)

768. Roger C. Helgeson, Amy E. Hayden, and K. N. Houk: "Controlled Gating of a Hemicarcerand by Disulfide-Dithiol Interchange," J. Org. Chem., 75, 570-575 (2010). (PDF)

769. Hao Wang, Karol Michalak, Michal Michalak, Gonzalo Jimenez-Oses, J. Wicha, and K. N. Houk: "Steric Control of alpha- and beta-Alkylation of Azulenone Intermediates in a Guanacastepene A Synthesis," J. Org. Chem., 75, 762-766 (2010). (PDF)

770. Amy E. Hayden, Robert S. Paton, Jochen Berker, Yee Hwee Lim, K. C. Nicolaou, and K. N. Houk: "Origins of Regioselectivity of Diels-Alder Reactions for the Synthesis of Bisanthraquinone Antibiotic BE-43472B," J. Org. Chem., 75, 922-928 (2010). (PDF)

771. Jacqueline C. Hargis, Henry F. Schaeffer III, K. N. Houk, and Steven E. Wheeler: "Noncovalent Interactions of a Benzo[a]pyrene Diol Epoxide with DNA Base Pairs: Insight into the Formation of Adducts of (+)-BaP De-2 with DNA," J. Phys. Chem. A, 114, 2038-2044 (2010). (PDF)

772. Elizabeth H. Krenske, K. N. Houk, and Michael Harmata: "Origin of Stereoselectivity in the (4 + 3) Cycloadditions of Chiral Alkoxy Siloxyallyl Cations with Furan," Org. Lett., 12, 444-447 (2010). (PDF)

773. Elizabeth H. Krenske, William A. Pryor, and K. N. Houk: "Mechanism of SH2 Reactions of Disulfides: Frontside vs. Backside, Stepwise vs. Concerted," J. Org. Chem., 74, 5356-5360 (2009). (PDF)

774. Steven E. Wheeler and K. N. Houk: "Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals," J. Chem. Theory Comput., 6, 395-404 (2010). (PDF)

775. Peng Liu, Patrick McCarren, Paul Ha-Yeon Cheong, Timothy F. Jamison, and K. N. Houk: "Origins of Regioselectivity and Alkene-Directing Effects in Nickel-Catalyzed Reductive Couplings of Alkynes and Aldehydes," J. Am. Chem. Soc., 132, 2050-2057 (2010). (PDF)

776. Franziska Schoenebeck and K. N. Houk: ""Ligand-Controlled Regioselectivity in Palladium-Catalyzed Cross Coupling Reactions," J. Am. Chem. Soc., 132, 2496-2497 (2010). (PDF)

777. Lai Xu, Charles E. Doubleday, and K. N. Houk: "Dynamics of 1,3-Dipolar Cycloadditions: Energy Partitioning of Reactants and Quantitation of Synchronicity," J. Am. Chem. Soc., 132, 3029-3027 (2010). (PDF)

778. Steven E. Wheeler, Anne J. McNeil, Peter Muller, Timothy M. Swager, and K. N. Houk: "Probing Substituent Effects in Aryl-Aryl Interactions Using Stereoselective Diels-Alder Cycloadditions," J. Am. Chem. Soc., 132, 3304-3311 (2010). (PDF)

779. Serf Gul, Franziska Schoenebeck, Viktorya Aviyente, and K. N. Houk: "Computational Study of Factors Controlling the Boat and Chair Transition States of Ireland-Claisen Rearrangements," J. Org. Chem., 75, 2115-2118 (2010). (PDF)

780. Joann M. Um, Osvaldo Gutierrez, Franziska Schoenebeck, K. N. Houk, and David W. C. MacMillan: "Nature of Intermediates in Organo-SOMO Catalysis of alpha-Arylation of Aldehydes," J. Am. Chem. Soc., 132, 6001-6005 (2010). (PDF)

781. Gavin O. Jones, Peng Liu, K. N. Houk, and Stephen L. Buchwald: "Computational Explorations of Mechanisms and Ligand-Directed Selectivities of Copper-Catalyzed Ullmann-Type Reactions," J. Am. Chem. Soc., 132, 6205-6213 (2010). (PDF)

782. Christophe Allemann, Joann M. Um, and K. N. Houk: "Computational Investigations of the Stereoselectivities of Proline-Related Catalysts for Aldol Reactions," J. Mol. Cat. A, 324, 31-38 (2010). (PDF)

783. Hsiang-Yu Chen, Jianhui Hou, Amy E. Hayden, Hoichang Yang, K. N. Houk, and Yang Yang: "Silicon Atom Substitution Enhances Interchain Packing in a Thiophene-Based Polymer System," Adv. Mater., 22, 371-375 (2010). (PDF)

784. Daniel J. St. Cyr, Marie S. T. Morin, Francine Belanger-Gariepy, Bruce A. Arndtsen, Elizabeth H. Krenske, and K. N. Houk: "Phospha-Munchnones: Electronic Structures and 1,3-Dipolar Cycloadditions," J. Org. Chem., 75, 4261-4273 (2010). (PDF)

785. Robert S. Paton, Joel L. Mackey, Woo Han Kim, Jun Hee Lee, Samuel J. Danishefsky, and K. N. Houk: "Origins of Stereoselectivity in the trans Diels-Alder Paradigm," J. Am. Chem. Soc., 132, 9335-9340 (2010). (PDF)

786. Joann M. Um, Naeem S. Kaka, David M. Hodgson, and K. N. Houk: "Transition States and Origins of 1,4-Asymmetric Induction in Alkylations of 2,2,6-Trialkylpiperidine Enamines," Chem. Eur. J., 16, 6310-6316 (2010). (PDF)

787. Mariam Aghajan, Nao Jonai, Karin Flick, Feu Fu. Manlin Luo, Xiaolu Cai, Ikram Ouni, Nathan Pierce, Xiaobo Tang, Brett Lomenick, Robert Damoiseaux, Rui Hao, Pierre M. del Moral, Rati Verman, Ying Li, Cheng Li, Kendall N. Houk, Michael E. Jung, Ning Zheng, Lan Huang, Raymond J. Deshaies, Peter Kaiser, and Jing Huang: "Chemical Genetics Screen for Enhancers of Rapamycin Identified a Specific Inhibitor of an SCF Family E3 Ubiquitin Ligase," Nature Biotech., 28, 738-742 (2010). (PDF)

788. Peng Liu, Lauren E. Sirois, Paul Ha-Yeon Cheong, Zhi-Xiang Yu, Ingo V. Hartung, Heiko Rieck, Paul A. Wender, and K. N. Houk: "Electronic and Steric Control of Regioselectivities in Rh(I)-Catalyzed (5+2) Cycloadditions: Experiment and Theory," J. Am. Chem. Soc., 132, 10127-10135 (2010). (PDF)

789. Justin B. Siegel, Alexandre Zanghellini, Helena M. Lovick, Gert Kiss, Abigail R. Lambert, Jennifer L. St. Clair, Jasmine L. Gallaher, Donald Hilvert, Michael H. Gelb, Barry L. Stoddard, Kendall N. Houk, Forrest E. Michael, and David Baker: "Computational Design of an Enzyme Catalyst for a Stereoselective Bimolecular Diels-Alder Reaction," Science, 329, 309-313 (2010). (PDF)

790. Kendall N. Houk: "Rolf Huisgen's Profound Adventures in Chemistry," Helv. Chim. Acta, 93, 1241-1260 (2010). (PDF)

791. Dipti N. Barman, Peng Liu, Kendall N. Houk, and Kenneth M. Nicholas: "On the Mechanism of Ligand-Assisted, Copper-Catalyzed Benzylic Amination by Chloramine-T," Organometallics, 29, 3404-3412 (2010). (PDF)

792. Steven E. Wheeler and K. N. Houk: "Are Anion/pi Interactions Actually a Case of Simple Charge-Dipole Interactions?" J. Phys. Chem. A, 114, 8658-8664 (2010). (PDF)

793. Elizabeth H. Krenske, K. N. Houk, Andrew G. Lohse, Jennifer E. Antoline, and Richard P. Hsung: "Stereoselectivity in Oxyallyl-Furan (4 + 3) Cycloadditions: Control of Intermediate Conformations and Dispersive Stabilisation in Cycloadditions Involving Oxazolidinone Auxiliaries," Chem. Science, 1, 387-392 (2010). (PDF)

794. Burcu Dedeoglu, Saron Catak, K. N. Houk, and Viktorya Aviyente: "A Theoretical Study of the Mechanism of the Desymmetrization of Cyclic meso-Anhydrides by Chiral Amino Alcohols," ChemCatChem, 2, 1122-1129 (2010). (PDF)

795. Gert Kiss, Daniela Rothlisberger, David Baker, and K. N. Houk: "Evaluation and Ranking of Enzyme Designs," Protein Science, 19, 1760-1773 (2010). (PDF)

796. Michael E. Jung, Ting-Hu Zhang, Rebecca M. Lui, Osvaldo Gutierrez, and K. N. Houk: "Synthesis of a trans,syn,trans-Dodecahydrophenanthrene via a Bicyclic Transannular Diels-Alder Reaction: Intermediate for the Synthesis of Fusidic Acid," J. Org. Chem., 75, 6933-6940 (2010). (PDF)

797. Le-Ping Liu, Deepika Malhotra, Robert S. Paton, K. N. Houk, and Gerald B. Hammond: "The [4+2], not [2+2], Mechanism Occurs in the Gold Catalyzed Intramolecular Oxygen Transfer Reaction of 2-Alkynyl-1,5-Diketones," Angew. Chem. Int. Ed., 49, 9132-9135 (2010). (PDF)

798. Andrew G. Lohse, Elizabeth H. Krenske, Jennifer E. Antoline, K. N. Houk, and Richard P. Hsung: "Regioselectivities of (4+3) Cycloadditions between Furans and Oxazolidinone-Substitute Oxyallyls," Org. Lett., 12, 5506-5509 (2010). (PDF)

799. Elizabeth H. Krenske, K. N. Houk, Daniel Lim, Sarah E. Wengryniuk, and Don M. Coltart: "Origins of Stereoselectivity in the alpha-Alkylation of Chiral-Hydrazones," J. Org. Chem., 75, 8578-8584 (2010). (PDF)

800. Yang Cao and K. N. Houk: "Computational Assessment of 1,3-Dipolar Cycloadditions to Graphene," J. Mater. Chem., 21, 1503-1508 (2011). (PDF)

801. G-Yoon J. Im, Sarah M. Bronner, Adam E. Goetz, Robert S. Paton, Paul H.-Y. Cheong, K. N. Houk, and Neil Garg: "Indolyne Experimental and Computational Studies: Synthetic Applications and Origins of Selectivities of Nucleophilic Additions," J. Am. Chem. Soc., 132, 17933-17944 (2010). (PDF)

802. Yu Lan and K. N. Houk: "Mechanism and Stereoselectivity of the Stepwise 1,3-Dipolar Cycloadditions between a Thiocarbonyl Ylide and Electron-Deficient Dipolarophiles: A Computational Investigation," J. Am. Chem. Soc., 132, 17921-17927 (2010). (PDF)

803. Dora Toledo Warshaviak, Laura Serbulea, K. N. Houk, and Wayne L. Hubbell: "Conformational Analysis of a Nitroxide Side Chain in an alpha-Helix with Density Functional Theory," J. Phys. Chem. B, 115, 397-405 (2011). (PDF)

804. Jovan M. Tadic, Lai Xu, K. N. Houk, and Geert K. Moortgat: "Photooxidation of n-Octanal in Air: Experimental and Theoretical Study," J. Org. Chem., 76, 1614-1620 (2011). (PDF)

805. Robert S. Paton, Sarah E. Steinhardt, Christopher D. Vanderwal, and K. N. Houk: "Unraveling the Mechanism of Cascade Reactions of Zincke Aldehydes," J. Am. Chem. Soc., 133, 3895-3905 (2011). (PDF)

806. Moonhee Kim, J. Nathan Hohman, Yang Cao, Kendall N. Houk, Hong Ma, Alex K.-Y. Jen, and Paul S. Weiss: "Creating Favorable Geometries for Directing Organic Photoreactions in Alkanethiolate Monolayers," Science, 331, 1312-1315 (2011). (PDF)

807. Peng Liu, Michael J. Krische, and Kendall N. Houk: "Mechanism and Origins of Regio- and Enantioselectivities in RhI-Catalyzed Hydrogenative Couplings of 1,3-Diynes and Activated Carbonyl Partners: Intervention of a Cumulene Intermediate," Chem. Eur. J., 17, 4021-4029 (2011). (PDF)

808. Elizabeth H. Krenske, K. N. Houk, Andrew B. Holmes, and John Thompson: "Entropy versus Tether Strain Effects on Rates of Intramolecular 1,3-dipolar Cycloadditions of N-alkenylnitrones," Tet. Lett., 52, 2181-2184 (2011). (PDF)

809. Peng Liu and K. N. Houk: "Theoretical Studes of Regioselectivity of Ni- and Rh-Catalyzed C-C Bond Forming Reactions with Unsymmetrical Alkynes," Inorg. Chim. Acta, 369, 2-14 (2011). (PDF)

810. Nihan Celebi-Olcum, Ben W. Boal, Alexander D. Huters, Neil K. Garg, and K. N. Houk: "Why Do Some Fischer Indolizations Fail?" J. Am. Chem. Soc., 133, 5752-5755 (2011). (PDF)

811. Kyle W. Quasdorf, Aurora Antoft-Finch, Peng Liu, Amanda L. Silberstein, Anna Komaromi, Tom Blackburn, Stephen D. Ramgren, K. N. Houk, Victor Snieckus, and Neil K. Garg: "Suzuki-Miyaura Cross-Coupling of Aryl Carbamates and Sulfamates: Experimental and Comutational Studies," J. Am. Chem. Soc., 133, 6352-6363 (2011). (PDF)

812. Peng Liu, John Montgomery, and K. N. Houk: "Ligand Steric Contours to Understand the Effects of N-Heterocyclic Carbene Ligands on the Reversal of Regioselectivity in Ni-Catalyzed Reductive Couplings of Alkynes and Aldehydes," J. Am. Chem. Soc., 133, 6956-6959 (2011). (PDF)

813. Hao Wang, K. N. Houk, Damian A. Allen, and Michael E. Jung: "Computational Elucidation of the Origins of Reactivity and Selectivity in Non-Aldol Aldol Rearrangements of Cyclic Epoxides," Org. Lett., 13, 3238-3241 (2011). (PDF)

814. Yu Lan and K. N. Houk: "Mechanism of the Palladium-Catalyzed Addition of Arylboronic Acids to Enones: A Computational Study," J. Org. Chem., 76, 4905-4909 (2011). (PDF)

815. Osvaldo Gutierrez, Robert G. Iafe, and K. N. Houk: "Origin of Stereoselectivity in the Imidazolidinone-Catalyzed Reductions of Cyclic alpha,beta-Unsaturated Ketones," Org. Lett., 11, 4298-4301 (2009). (PDF)

816. Jianwu Wang, Prakashan Korambath, Seonah Kim, Scott Johnson, Kejian Jin, Daniel Crawl, Ilkay Altintas, Shave Smallen, Bill Labate, and Kendall N. Houk: "Facilitating e-Science Discovery Using Scientific Workflows on the Grid," Guide to e-Science: Computer Communications and Networks, Part 4, 353-382 (2011). (PDF)

817. Noga Gilboa, Hao Wang, Kendall N. Houk, and Ilan Marek: "Axial Preferences in Allylations via the Zimmerman-Traxler Transition State," Chem. Eur. J., 17, 8000-8004 (2011). (PDF)

818. Elizabeth H. Krenske, Russell C. Petter, Zhendong Zhu, and K. N. Houk: "Transition States and Energetics of Nucleophilic Additions of Thiols to Subtituted alpha,beta-Unsaturated Ketones: Substituent Effects Involve Enone Stabilization, Product Branching, and Solvation," J. Org. Chem., 76, 5074-5081 (2011). (PDF)

819. Paul Ha-Yeon Cheong, Claude Y. Legault, Joann M. Um, Nihan Celebi-Olcum, and K. N. Houk: "Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities and Selectivities," Chem. Rev., 111, 5042-5137 (2011). (PDF)

820. Le-Ping Liu, Deepika Malhotra, Zhuang Jin, Robert S. Paton, K. N. Houk, and Gerald B. Hammond: "Gold-Catalyzed, Intramolecular, Oxygen-Transfer Reactions of 2-Alkynyl-1,5-diketones or 2-Alkynyl-5-ketoesters: Scope, Expansion, and Mechanistic Investigations on a New [4+2] Cycloaddition," Chem. Eur. J., 17, 10690-10699 (2011). (PDF)

821. Robert S. Paton, Seonah Kim, Audrey G. Ross, Samuel J. Danishefsky, and K. N. Houk: "Experimental Diels-Alder Reactivities of Cycloalkenones and Cyclic Dienes Explained Through Transition-State Distortion Energies," Angew. Chem. Int. Ed., 50, 10366-10368 (2011). (PDF)

822. Nihan Celebi-Olcum, Yu-hong Lam, Edward Richmond, Kenneth B. Ling, Andrew D. Smith, and K. N. Houk: "Pericyclic Cascade with Chirality Transfer: Reaction Pathway and Origin of Enantioselectivity of the Hetero-Claisen Approach to Oxindoles," Angew. Chem. Int. Ed., 50, 11478-11482 (2011). (PDF)

823. Joann M. Um, Daniel A. DiRocco, Elizabeth L. Noey, Tomislav Rovis, and K. N. Houk: "Quantum Mechanical Investigation of the Effect of Catalyst Fluorination in the Intermolecular Asymmetric Stetter Reaction," J. Am. Chem. Soc., 133, 11249-11254 (2011). (PDF)

824. Jennifer E. Antoline, Elizabeth H. Krenske, Andrew G. Lohse, K. N. Houk, and Richard P. Hsung: "Stereoselectivities and Regioselectivities of (4+3) Cycloadditions Between Allenamide-Derived Chiral Oxazolidinone-Stabilized Oxyallyls and Furans: Experiment and Theory," J. Am. Chem. Soc., 133, 14443-14451 (2011). (PDF)

825. Lai Xu, Charles E. Doubleday, and K. N. Houk: "Dynamics of Carbene Cycloadditions," J. Am. Chem. Soc., 133, 17848-17854 (2011). (PDF)

826. Yu Lan, Lufeng Zou, Yang Cao, and K. N. Houk: "Computational Methods to Calculate Accurate Activation and Reaction Energies of 1,3-Dipolar Cycloaddition of 24 1,3-Dipoles," J. Phys. Chem. A, 115, 13906-13920 (2011). (PDF)

827. Jason E. Hein, Jordi Bures, Yu-hong Lam, Matthew Hughes, K. N. Houk, Alan Armstrong, and Donna G. Blackmond: "Enamine Carboxylates as Stereodetermining Intermediates in Prolinate Catalysis," Org. Lett., 13, 5644-5647 (2011). (PDF)

828. Yu Lan, Steven E. Wheeler, and K. N. Houk: "Extraordinary Difference in Reactivity of Ozone (OOO) and Sulfur Dioxide (OSO): A Theoretical Study," J. Chem. Theory Comput., 7, 2104-2111 (2011). (PDF)

829. Elizabeth L. Noey, Xiang Wang, and K. N. Houk: "Selective Gold(I)-Catalyzed Formation of Tetracyclic Indolines: A Single Transition Structure and Bifurcations Lead to Multiple Products," J. Org. Chem., 76, 3477-3483 (2011). (PDF)

830. Olga Khersonsky, Daniela Rothlisberger, Andrew M. Wollacott, Paul Murphy, Orly Dym, Shira Albeck, Gert Kiss, K. N. Houk, David Baker, and Dan S. Tawfik: "Optimization of the In-Silico-Designed Kemp Eliminase KE70 by Computational Design and Directed Evolution," J. Mol. Biol., 407, 391-412 (2011). (PDF)

831. Gregory Kuzmanich, Fabian Spanig, Chao-Kuan Tsai, Joann M. Um, Ryan M. Hoekstra, K. N. Houk, Dirk, M. Guldi, and Miguel Garcia-Garibay: "Oxyallyl Exposed: An Open-Shell Singlet with Picosecond Lifetimes in Solution but Persistent in Crystals of a Cyclobutanedione Precursor," J. Am. Chem. Soc., 133, 2342-2345 (2011). (PDF)

832. Fang Liu, Hao Wang, and K. N. Houk: "Gated Container Molecules," Science China Chemistry, 54, 2038-2044 (2011). (PDF)

833. Elizabeth L. Noey, Yingdong Luo, Liming Zhang, and K. N. Houk: "Mechanism of Gold(I)-Catalyzed Rearrangements of Acetylenic Amine-N-Oxides: Computational Investigations Lead to a New Mechanism Confirmed by Experiment," J. Am. Chem. Soc., 134, 1078-1084 (2012). (PDF)

834. Yu Lan, Rick L. Danheiser, and K. N. Houk: "Why Nature Eschews the Concerted [2 + 2 + 2] Cycloaddition of a Nonconjugated Cyanodiyne. Computational Study of a Pyridine Synthesis Involving an Ene-Diels-Alder-Bimolecular Hydrogen Transfer Mechanism," J. Org. Chem., 77, 1533-1538 (2012). (PDF)

835. Elizabeth H. Krenske, Edwin C. Davison, Ian T. Forbes, Jacqueline A. Warner, Adrian L. Smith, Andrew B. Holmes, and K. N. Houk: "Reverse Cope Elimination of Hydroxylamines and Alkenes of Alkynes: Theoretical Investigation of Tether Length and Substituent Effects," J. Am. Chem. Soc., 134, 2434-2441 (2012). (PDF)

836. Kinya Hotta, Xi Chen, Robert S. Paton, Atsushi Minami, Hao Li, Kunchithapadam Swaminathan, Irimpan I. Mathews, Kenji Watanabe, Hideaki Oikawa, Kendall N. Houk, and Chu-Young Kim: "Enzymatic Catalysis of Anti-Baldwin Ring Closure in Polyether Biosynthesis," Nature, 483, 355-359 (2012). (PDF)

837. Heidi K. Privett, Gert Kiss, Toni M. Lee, Rebecca Blomberg, Roberto A. Chica, Leonard M. Thomas, Donald Hilvert, Kendall N. Houk, and Stephen L. Mayo: "Iterative Approach to Computational Enzyme Design," Proc. Natl. Acad. Sci., 109, 3790-3795 (2012). (PDF)

838. Peng Liu, Xiufang Xu, Xiaofei Dong, Benjamin K. Keitz, Myles B. Herbert, Robert H. Grubbs, and K. N. Houk: "Z-Selectivity in Olefin Metathesis with Chelated Ru Catalysts: Computational Studies of Mechanism and Selectivity," J. Am. Chem. Soc., 134, 1464-1467 (2012). (PDF)

839. Andrew R. Bogdan, Steven V. Jerome, K. N. Houk, and Keith James: "Strained Cyclophane Macrocycles: Impact of Progressive Ring Size Reduction on Synthesis and Structure," J. Am. Chem. Soc., 134, 2127-2138 (2012). (PDF)

840. Omid Khakshoor, Steven E. Wheeler, K. N. Houk, and Eric T. Kool: "Measurement and Theory of Hydrogen Bonding Contribution to Isosteric DNA Base Pairs," J. Am. Chem. Soc., 134, 3154-3163 (2012). (PDF)

841. Yu-Hong Lam, K. N. Houk, Ulf Scheffler, and Rainer Mahrwald: "Stereoselectivities of Histidine-Catalyzed Asymmetric Aldol Additions and Contrasts with Proline Catalysis: A Quantum Mechanical Analysis," J. Am. Chem. Soc., 134, 6286-6295 (2012). (PDF)

842. Myles B. Herbert, Yu Lan, Benjamin Keith Keitz, Peng Liu, Koji Endo, Michael W. Day, K. N. Houk, and Robert Howard Grubbs: "Decomposition Pathways of Z-Selective Ruthenium Metathesis Catalysts," J. Am. Chem. Soc., 134, 7861-7866 (2012). (PDF)

843. Yu Lan, Peng Liu, Stephen G. Newman, Mark Lautens, and K. N. Houk: "Theoretical Study of Pd(0)-Catalyzed Carbohalogenation of Alkenes: Mechanism and Origins of Reactivities and Selectivities in Alkyl Halide Reductive Elimination from Pd(II) Species," Chem. Sci., 3, 1987-1995 (2012). (PDF)

844. Carlos Aleman, Oscar Bertran, K. N. Houk, Anne Buyle Padias, and Henry K. Hall: "Thermodynamic and Stereochemical Aspects of the Polymerizability of Glycolide and Lactide," Theor. Chem. Acc., 131, 1133-1142 (2012). (PDF)

845. Pankaj Jain, Hao Wang, Kendall N. Houk, and Jon C. Antilla: "Bronsted Acid Catalyzed Asymmetric Propargylation of Aldehydes," Angew. Chem. Int. Ed., 51, 1391-1394 (2012). (PDF)

846. Daniel A. DiRocco, Elizabeth L. Noey, K. N. Houk, and Tomislav Rovis: "Catalytic Asymmetric Intermolecular Stetter Reactions of Enolizable Aldehydes with Nitrostyrenes: Computational Study Provides Insight into the Success of the Catalyst," Angew. Chem. Int. Ed., 51, 2391-2394 (2012). (PDF)

847. Adam E. Goetz, Sarah M. Bronner, Jordan D. Cisneros, Joshua M. Melamed, Robert S. Paton, K. N. Houk, and Neil K. Garg: "An Efficient Computational Model to Predict the Synthetic Utility of Heterocyclic Arynes," Angew. Chem. Int. Ed., 51, 2758-2762 (2012). (PDF)

848. Hung V. Pham, David B. C. Martin, Christopher D. Vanderwal, and K. N. Houk: "The Intramolecular Diels-Alder Reaction of Tryptamine-Derived Zincke Aldehydes Is a Stepwise Process," Chem. Sci., 3 1650-1655 (2012). (PDF)

849. Qingquan Zhao, Yu-hong Lam, Mahboubeh Kheirabadi, Chongson Xu, K. N. Houk, and Christian E. Schafmeister: "Hydrophobic Stubstituent Effects on Proline Catalysis of Aldol Reactions in Water," J. Org. Chem., 77, 4784-4792 (2012) (PDF)

850. Chelsea G. Gordon, Joel L. Mackey, John C. Jewett, Ellen M. Sletten, K. N. Houk, and Carolyn R. Bertozzi: "Reactivity of Biarylazacyclooctynones in Copper-Free Click Chemistry," J. Am. Chem. Soc., 134, 9199-9208 (2012). (PDF)

851. Elizabeth H. Krenske, Emma W. Perry, Steven V. Jerome, Thomas J. Maimone, Phil S. Baran, and K. N. Houk: "Why a Proximity-Induced Diels-Alder Reaction Is So Fast," Org. Lett., 14, 3016-3019 (2012). (PDF)

852. C. Avery Sader and K. N. Houk: "A Theoretical Study of Cyclohexyne Addition to Carbonyl-C alpha Bonds: Allowed and Forbidden Electrocyclic and Nonpericyclic Ring-Openings of Strained Cyclobutenes," J. Org. Chem., 77, 4939-4948 (2012). (PDF)

853. Ryan J. Marcheschi, Han Li, Kechun Zhang, Elizabeth L. Noey, Seonah Kim, Asha Chaubey, K. N. Houk, and James C. Liao: "A Synthetic Recursive "+1" Pathway for Carbon Chain Elongation," ACS Chem. Biol., 7, 689-697 (2012). (PDF)

854. Elizabeth A. Felnagle, Asha Chaubey, Elizabeth L. Noey, Kendall N. Houk, and James C. Liao: "Engineering Synthetic Recursive Pathways to Generate Non-Natural Small Molecules," Nature Chem. Biol., 8, 518-526 (2012). (PDF)

855. Geoffrey R. Nosrati and K. N. Houk: "SABER: A Computational Method for Identifying Active Sides for New Reactions," Protein Science, 21, 697-706 (2012). (PDF)

856. Ana Bellomo, Nihan Celebi-Olcum, Xiaodong Bu, Nelo Rivera, Rebecca T. Ruck, Christopher J. Welch, Kendall N. Houk, and Spencer D. Dreher: "Rapid Catalyst Identification for the Synthesis of the Pyrimidinone Core of HIV Integrase Inhibitors," Angew. Chem. Int. Ed., 51, 6912-6915 (2012). (PDF)

857. Xiufang Xu, Peng Liu, Adam Leser, Lauren E. Sirois, Paul A. Wender, and K. N. Houk: "Ligand Effects on Rates and Regioselectivities of Rh(I) Catalyzed (5+2) Cycloadditions: A Computational Study of Cyclooctadiene and Dinaphthocyclooctatetraene as Ligands," J. Am. Chem. Soc., 134, 11012-11025 (2012). (PDF)

858. Peng Liu, Xing Yang, Vladimir B. Birman, and K. N. Houk: "Origin of Enantioselectivity in Benzotetramisole-Catalyzed Dynamic Kinetic Resolution of Azlactones," Org. Lett., 14, 3288-3291 (2012). (PDF)

859. Elizabeth H. Krenske, Sesil Agopcan, Viktorya Aviyente, K. N. Houk, Brian A. Johnson, and Andrew B. Holmes: "Causation in a Cascade: The Origins of Selectivities in Intramolecular Nitrone Cycloadditions," J. Am. Chem. Soc., 134, 12010-12015 (2012). (PDF)

860. Martin J. Schnermann, Nicholas L. Untiedt, Gonzalo Jimenez-Oses, Kendall N. Houk, and Larry E. Overman: "Forming Tertiary Organolithiums and Organocuprates from Nitrile Precursors and their Bimolecular Reactions with Carbon Electrophiles to Form Quaternary Carbon Stereocenters," Angew. Chem. Int. Ed., 51, 9581-9586 (2012). (PDF)

861. Xing Yang, Peng Liu, K. N. Houk, and Vladimir B. Birman: "Manifestation of Felkin-Anh Control in Enantioselective Acyl Transfer Catalysis: Kinetic Resolution of Carboxylic Acids," Angew. Chem. Int. Ed., 51, 9638-9642 (2012). (PDF)

862. Ramesh Giri, Peng Liu, Yu Lan, K. N. Houk, and Jin-Quan Yu: "Understanding Reactivity and Stereoselectivity in Palladium-Catalyzed Diastereoselective sp3 C-H Bond Activation: Intermediate Characterization and Computational Studies," J. Am. Chem. Soc., 134, 14118-14126 (2012). (PDF)

863. Florian Richter, Rebecca Blomberg, Sagar D. Khare, Gert Kiss, Alexandre P. Kuzin, Adam J. T. Smith, Jasmine Gallaher, Zbigniew Pianowski, Roger C. Helgeson, Alexej Grjasnow, Rong Xiao, Jayarraman Seetharaman, Min Su, Sergey Vorobiev, Scott Lew, Farhad Forouhar, Gregory J. Kornhaber, John F. Hunt, Gaetano T. Montelione, Liang Tong, K. N. Houk, Donald Hilvert, and David Baker: "Computational Design of Catalytic Dyads and Oxyanion Holes for Ester Hydrolysis," J. Am. Chem. Soc., 134, 16197-19206 (2012). (PDF)

864. Xing Yang, Valentina D. Bumbu, Peng Liu, Ximin Li, Hui Jiang, Eric W. Uffman, Lei Guo, Wei Zhang, Xuntian Jiang, K. N. Houk, and Vladimir B. Birman: "Catalytic, Enantioselective N-Acylation of Lactams and Thiolactams Using Amidine-Based Catalysts," J. Am. Chem. Soc., 134, 17605-17612 (2012). (PDF)

865. Kersey Black, Peng Liu, Lai Xu, Charles Doubleday, and Kendall N. Houk: "Inaugural Article: Dynamics, Transition States, and Timing of Bond Formation in Diels-Alder Reactions," Proc. Natl. Acad. Sci. USA, 109, 12860-12865 (2012). (PDF)

866. Hao Wang, Philipp Kohler, Larry E. Overman, and K. N. Houk: "Origins of Stereoselectivities of Dihydroxylations of cis-Bicyclo[3.3.0]octenes," J. Am. Chem. Soc., 134, 16054-16058 (2012). (PDF)

867. Yong Liang, Joel L. Mackey, Steven A. Lopez, Fang Liu, and K. N. Houk: "Control and Design of Mutual Orthogonality in Bioorthogonal Cycloadditions," J. Am. Chem. Soc., 134, 17904-17907 (2012). (PDF)

868. Mahboubeh Kheirabadi, Nihan Celebi-Olcum, Matthew F. L. Parker, Qingquan Zhao, Gert Kiss, K. N. Houk, and Christian E. Schafmeister: "Spiroligozymes for Transesterifications: Design and Relationship of Structure to Activity," J. Am. Chem. Soc., 134, 18345-18353 (2012). (PDF)

869. Gregg A. Barcan, Ashay Patel, K. N. Houk, and Ohyun Kwon: "A Torquoselective 6pi Electrocyclization Approach to Reserpine Alkaloids," Org. Lett., 14, 5388-5381 (2012). (PDF)

870. Olga Khersonsky, Gert Kiss, Daniela Rothlisberger, Orly Dym, Shira Albeck, Kendall N. Houk, David Baker, and Dan S. Tawfik: "Bridging the Gaps in Design Methodologies by Evolutionary Optimization of the Stability and Proficiency of Designed Kemp Eliminase KE59," Proc. Natl. Acad. Sci. USA, 109, 10358-10363 (2012). (PDF)

871. Yu-hong Lam, Kendall N. Houk, Janine Cossy, Domingo Gomez Pardo, and Anne Cochi: "Fluorine as a Regiocontrol Element in the Ring Opening of Bicyclic Aziridiniums," Helv. Chim. Acta, 95, 2265-2277 (2012). (PDF)

872. Marinus A. Bigi, Peng Liu, Lufeng Zou, K. N. Houk, and M. Christina White: "Cafestol to Tricalysiolide B and Oxidized Analogues: Biosynthetic and Derivatization Studies Using Non-heme Iron Catalyst Fe(PDP)," Synlett, 23, 2768-2772 (2012). (PDF)

873. Ricardo A. Matute and K. N. Houk: "The Triplet Surface of the Zimmerman Di-pi-Methane Rearrangement of Dibenzobarrelene," Angew. Chem. Int. Ed., 51, 13097-13100 (2012). (PDF)

874. Hiroshi Miyazaki, Myles B. Herbert, Peng Liu, Xiaofei Dong, Xiufang Xu, Benjamin K. Keitz, Thay Ung, Garik Mkrtumya, K. N. Houk, and Robert H. Grubbs: "Z-Selective Ethenolysis with a Ruthenium Metathesis Catalyst: Experiment and Theory," J. Am. Chem. Soc., 135, 5848-5858 (2013). (PDF)

875. Hao Wang, Fang Liu, Roger C. Helgeson, Kendall N. Houk: "Reversible Photochemically Gated Transformation of a Hermicarcerand to a Carcerand," Angew. Chem. Int. Ed., 52, 655-659 (2012). (PDF)

876. Sarah M. Bronner, Joel L. Mackey, K. N. Houk, and Neil K. Garg: "Steric Effects Compete with Aryne Distortion to Control Regioselectivities of Nucleophilic Additions to 3-Silylarynes," J. Am. Chem. Soc., 134, 13966-13969 (2012). (PDF)

877. Geoffrey R. Nosrati and K. N. Houk: "Using Catalytic Atom Maps to Predict the Catalytic Functions Present in Enzyme Active Sites," Biochem., 51, 7321-7329 (2012). (PDF)

878. Andrej Petric, Scott A. Johnson, Hung V. Pham, Ying Li, Simon Ceh, Amalija Golobic, Eric D. Agdeppa, Gerald Timbol, Jie Liu, Gyochang Keum, Nagichettiar Satyamurthy, Vladimir Kepe, Kendall N. Houk, and Jorge R. Barrio: "Dicyanovinylnaphthalenes for Neuroimaging of Amyloids and Relationships of Electronic Structures and Geometries to Binding Affinities," Proc. Natl. Acad. Sci. USA, 109, 16492-16497 (2012). Correction: Proc. Natl. Acad. Sci. USA, 110, 5269 (2013). (PDF)

879. Arne Dieckmann and K. N. Houk: "Elucidation of Strong Cooperative Effects Caused by Dispersion Interactions in a Recognition-Mediated Diels-Alder Reaction," J. Chem. Theory Comput., 8, 5064-5071 (2012). (PDF)

880. Huiliang Wang, Jianguo Mei, Peng Liu, Kristin Schmidt, Gonzalo Jimenez-Oses, Silvia Osuna, Lei Fang, Christopher J. Tassone, Arjan Pieter Zoombelt, Anatoliy N. Sokolov, Kendall N. Houk, Michael F. Toney, and Zhenan Bao: "Scalable and Selective Dispersion of Semiconducting Arc-Discharged Carbon Nanotubes by Dithiafulvalene/Thiophene Copolymers for Thin Film Transistors," ACS Nano, 7, 2659-2668 (2013). (PDF)

881. Hongkun Lin, Wenbo Pei, Hao Wang, Kendall N. Houk, and Isaac J. Krauss: "Enantioselective Homocrotylboration of Aliphatic Aldehydes," J. Am. Chem. Soc., 135, 82-85 (2013). (PDF)

882. Xin Hong, Peng Liu, and K. N. Houk: "Mechanism and Origins of Ligand-Controlled Selectivities in [Ni(NHC)]-Catalyzed Intramolecular (5+2) Cycloadditions and Homo-Ene Reactions: A Theoretical Study," J. Am. Chem. Soc., 135, 1456-1462 (2013). (PDF)

883. Arne Dieckmann, Martin Breugst, and K. N. Houk: "Zwitterions and Unobserved Intermediates in Organocatalytic Diels-Alder Reactions of Linear and Cross-Conjugated Trienamines," J. Am. Chem. Soc., 135, 3237-3242 (2013). (PDF)

884. Hao Wang, Pankaj Jain, Jon C. Antilla, and K. N. Houk: "Origins of Stereoselectivities in Chiral Phosphoric Acid Catalyzed Allylborations and Propargylations of Aldehydes," J. Org. Chem., 78, 1208-1215 (2013). (PDF)

885. Steven A. Lopez, Morton E. Munk, and K. N. Houk: "Mechanisms and Transition States of 1,3-Dipolar Cycloadditions of Phenyl Azide with Enamines: A Computational Analysis," J. Org. Chem., 78, 1576-1582 (2013). Correction: J. Org. Chem., 78, 5115-5115 (2013). (PDF)

886. Yunfei Du, Elizabeth H. Krenske, Jennifer E. Antoline, Andrew G. Lohse, K. N. Houk, and Richard P. Hsung: "Control of Regioselectivity and Stereoselectivity in (4+3) Cycloadditions of Chiral Oxyallyls with Unsymmetrically Disubsituted Furans," J. Org. Chem., 78, 1753-1759 (2013). (PDF)

887. Steven A. Lopez and K. N. Houk: "Alkene Distortion Energies and Torsional Effects Control Reactivities and Stereoselectivities of Azide Cycloadditions to Norbornene and Substituted Norbornenes," J. Org. Chem., 78, 1778-1783 (2013). (PDF)

888. Christopher J. Rosenker, Elizabeth H. Krenske, K. N. Houk, and Peter Wipf: "Influence of Base and Structure in the Reversible Covalent Conjugate Addition of Thiol to Polycyclic Enone Scaffolds," Org. Lett., 15, 1076-1079 (2013). (PDF)

889. Elizabeth H. Krenske and K. N. Houk: "Aromatic Interactions as Control Elements in Stereoselective Organic Reactions," Acc. Chem. Res., 46, 979-989 (2013). (PDF)

890. Gert Kiss, Vijay S. Pande, and K. N. Houk: "Molecular Dynamics Simulations for the Ranking, Evaluation, and Refinement of Computationally Designed Proteins," Methods in Enzymology, 523, 145-170 (2013). (PDF)

891. Sinisa Bjelic, Lucas G. Nivon, Nihan Celebi-Olcum, Gert Kiss, Carolyn F. Rosewall, Helena M. Lovick, Erica L. Ingalls, Jasmine Lynn Gallaher, Jayaraman Seetharaman, Scott Lew, Gaetano Thomas Montelione, John Francis Hunt, Forrest Edwin Michael, K. N. Houk, and David Baker: "Computational Design of Enone-Binding Proteins with Catalytic Activity for the Morita-Baylis-Hillman Reaction," ACS Chem. Biol., 8 749-757 (2013). (PDF)

892. Elizabeth H. Krenske, Shuzhong He, Jian Huang, Yunfei Du, K. N. Houk, and Richard P. Hsung: "Intramolecular Oxyallyl-Carbonyl (3 + 2) Cycloadditions," J. Am. Chem. Soc., 135, 5242-5245 (2013). (PDF)

893. Ashay Patel, Gregg A. Barcan, Ohyun Kwon, and K. N. Houk: "Origins of 1,6-Stereoinduction in Torquoselective 6 pi Electrocyclizations," J. Am. Chem. Soc., 135, 4878-4883 (2013). (PDF)

894. Yvonne Schmidt, Jonathan K. Lam, Hung V. Pham, K. N. Houk, and Christopher D. Vanderwal: "Studies on the Himbert Intramolecular Arene/Allene Diels-Alder Cycloaddition. Mechanistic Studies and Expansion of Scope to All-Carbon Tethers," J. Am. Chem. Soc., 135, 7339-7348 (2013). (PDF)

895. Silvia Osuna, Seonah Kim, Guillaume Bollot, and Kendall N. Houk: "Aromatic Claisen Rearrangements of O-Prenylated Tyrosine and Model Prenyl Aryl Ethers: Computational Study of the Role of Water on Acceleration of Claisen Rearrangements," Eur. J. Org. Chem., 2823-2831 (2013). (PDF)

896. Xin Hong, Barry M. Trost, and K. N. Houk: "Mechanism and Origins of Selectivity in Ru(II)-Catalyzed Intramolecular (5+2) Cycloadditions and Ene Reactions of Vinylcyclopropanes and Alkynes from Density Functional Theory," J. Am. Chem. Soc., 135, 6588-6600 (2013). (PDF)

897. Lufeng Zou, Robert S. Paton, Albert Eschenmoser, Timothy R. Newhouse, Phil S. Baran, and K. N. Houk: "Enhanced Reactivity in Dioxirane C-H Oxidations via Strain Release: A Computational and Experimental Study," J. Org. Chem., 78, 4037-4048 (2013). (PDF)

898. Tom Mejuch, Noga Gilboa, Eric Gayon, Hao Wang, K. N. Houk, and Ilan Marek: "Axial Preferences in Allylation Reactions via the Zimmerman-Traxler Transition State," Acc. Chem. Res., 46, 1659-1669 (2013). (PDF)

899. Shudan Bian, Amy M. Scott, Yang Cao, Yong Liang, Silvia Osuna, K. N. Houk, and Adam B. Braunschweig: "Covalently Patterned Graphene Surfaces by a Force Accelerated Diels-Alder Reaction," J. Am. Chem. Soc., 135, 9240-9243 (2013). (PDF)

900. Gert Kiss, Nihan Celebi-Olcum, Rocco Moretti, David Baker, and K. N. Houk: "Computational Enzyme Design," Angew. Chem. Int. Ed., 52, 5700-5725 (2013). (PDF)

901. Xiufang Xu, Peng Liu, Xing-Zhong Shu, Weiping Tang, and K. N. Houk: "Rh-Catalyzed (5+2) Cycloadditions of 3-Acyloxy-1,4-enynes and Alkynes: Computational Study of Mechanism, Reactivity, and Regioselectivity," J. Am. Chem. Soc., 135, 9271-9274 (2013). (PDF)

902. Changxia Yuan, Yong Liang, Taylor Hernandez, Adrian Berriochoa, Kendall N. Houk, and Dionicio Siegel: "Metal-Free Oxidation of Aromatic Carbon-Hydrogen Bonds Through a Reverse-Reound Mechanism," Nature, 499, 192-196 (2013). (PDF)

903. Natalie C. James, Joann M. Um, Anne B. Padias, H. K. Hall Jr., and K. N. Houk: "Computational Investigation of the Competition Between the Concerted Diels-Alder Reaction and Formation of Diradicals in Reactions of Acrylonitrile with Nonpolar Dienes," J. Org. Chem., 78, 6582- 6592 (2013). (PDF)

904. Arne Dieckmann and K. N. Houk: "Analysis of Supramolecular Complex Energetics in Artifical Replicators," Chem. Sci., 4, 3591-3600 (2013). (PDF)

905. Xue Gao, Wei Jiang, Gonzalo Jimenez-Oses, Moon Seok Choi, Kendall N. Houk, Yi Tang, and Christopher T. Walsh: "An Iterative, Bimodular Nonribosomal Peptide Synthetase that Converts Anthranilate and Tryptophan into Tetracyclic Asperlicins," Chem. & Biol., 20, 870-878 (2013). (PDF)

906. David N. Kamber, Lidia A. Nazarova, Yong Liang, Steven A. Lopez, David M. Patterson, Hui-Wen Shih, K. N. Houk, and Jennifer A. Prescher: "Isomeric Cyclopropenes Exhibit Unique Bioorthogonal Reactivities," J. Am. Chem. Soc., 135, 13680-13683 (2013). (PDF)

907. Caroline Souris, Frederic Frebault, Ashay Patel, David Audisio, K. N. Houk, and Nuno Maulide: "Stereoselective Synthesis of Dienyl-Carboxylate Building Blocks: Formal Synthesis of Inthomycin C," Org. Lett. 15, 3242-3245 (2013). (PDF)

908. Fang Liu, Robert S. Paton, Seonah Kim, Yong Liang, and K. N. Houk: "Diels-Alder Reactivities of Strained and Unstrained Cycloalkenes with Normal and Inverse-Electron-Dmand- Dienes: Activation Barriers and Distortion/Interaction Analysis," J. Am. Chem. Soc., 135, 15642-15649 (2013). (PDF)

909. Jeffrey C. Holder, Lufeng Zou, Alexander N. Marziale, Peng Liu, Yu Lan, Michele Gatti, Kotaro Kikushima, K. N. Houk, and Brian M. Stoltz: "Mechanism and Enantioselectivity in Palladium-Catalyzed Conjugate Addition of Arylboronic Acids to beta-substituted Cyclic Enones: Insights from Computation and Experiment," J. Am. Chem. Soc., 135, 14996-15007 (2013). (PDF)

910. Lei Fang, Peng Liu, Benjamin R. Sveinbjornsson, Sule Atahan-Evrenk, Koen Vandewal, Silvia Osuna, Gonzalo Jimenez-Oses, Supriya Shrestha, Gaurav Giri, Peng Wei, Alberto Salleo, Alan Aspuru-Guzik, Robert H. Grubbs, K. N. Houk, and Zhenan Bao: "Confined Organization of Fullerene Units Along High Polymer Chains," J. Mater. Chem. C, 1, 5747-5755 (2013). (PDF)

911. Fang Liu, Hao Wang, and Kendall N. Houk: "Gating in Host-Guest Chemistry," Current Organic Chemistry, 17, 1470-1480 (2013). (PDF)

912. Gonzalo Jimenez-Oses, Anthony J. Brockway, Jared T. Shaw, and K. N. Houk: "Mechanism of Alkoxy Groups Substitution by Grignard Reagents on Aromatic Rings and Experimental Verification of Theoretical Predictions of Anomalous Reactions," J. Am. Chem. Soc., 135, 6633-6642 (2013). (PDF)

913. Martin Breugst, Albert Eschenmoser, and K. N. Houk: "Theoretical Exploration of the Mechanism of Riboflavin Formation from 6,7-Dimethyl-8-ribityllumazine: Nucleophilic Catalysis, Hydride Transfer, Hydrogen Atom Transfer, or Nucleophilic Addition?," J. Am. Chem. Soc., 135, 6658-6668 (2013). (PDF)

914. Arne Dieckmann, Matthew T. Richers, Alena Yu Platonova, Chen Zhang, Daniel Seidel, and K. N. Houk: "Metal-Free alpha-Amination of Secondary Amines: Computational and Experimental Evidence for Azaquinone Methide and Azomethine Ylide Intermediates," J. Org. Chem., 135, 4132-4144 (2013). (PDF)

915. Marie S. T. Morin, Daniel J. St-Cyr, Bruce Alan Arndtsen, Elizabeth H. Krenske, and K. N. Houk: "Modular Mesoionics: Understanding and Controlling Regioselectivity in 1,3-Dipolar Cycloaddtions of Munchnone Derivatives," J. Am. Chem. Soc., 135, 17349-17358 (2013). (PDF)

916. Hao Wang and K. N. Houk: "&Torsional Control of Stereoselectivities in Electrophilic Additions and Cycloadditions to Alkenes," Chem. Sci., 5, 462-470 (2014). (PDF)

917. Gregg M. Schwarzwalder, Sarah E. Steinhardt, Hung V. Pham, K. N. Houk, and Christopher D. Vanderwal: "Synthesis of the Tetracyclic Core of Exiguaquinol," Org. Lett., 15, 6014-6017 (2013). (PDF)

918. Shiyu Zhang, Nihan Celebi-Olcun, Marie M. Melzer, K. N. Houk, and Timothy H. Warren: "Copper(I) Nitrosyls from Reacion of Copper (II) Thiolates with S-Nitrosothiols: Mechanism of NO Release from RSNOs at Cu," J. Am. Chem. Soc., 135, 16746-16749 (2013). (PDF)

919. Yang Cao, Silvia Osuna, Yong Liang, Robert C. Haddon, and K. N. Houk: "Diels-Alder Reactions of Graphene: Computational Predictions of Products and Sites of Reaction," J. Am. Chem. Soc., 135, 17643-17649 (2013). (PDF)

920. Arlene Russell and Kendall N. Houk: "Orville Chapman, 1932-2004, A Biographical Memoir," Natl. Acad. Sci. Biographical Memoirs (2013). (PDF)

921. Xin Hong, Yong Liang, Allison K. Griffith, Tristan H. Lambert, and K. N. Houk: "Distortion-Accelerated Cycloadditions and Strain-Release-Promoted Cycloreversions in the Organocatalytic Carbonyl-Olefin Metathesis," Chem. Sci., 5, 471-475 (2014). (PDF)

922. Yun-Fang Yang, Gui-Juan Cheng, Peng Liu, Dasheng Leow, Tian-Yu Sun, Ping Chen, Xinhao Zhang, Jin-Quan Yu, Yun-Dong Wu, and K. N. Houk: "Palladium-Catalyzed Meta-Selective C-H Bond Activation with a Nitrile-Containing Template: Computational Study on Mechanism and Origins of Selectivity," J. Am. Chem. Soc., 136, 344-355 (2014). (PDF)

923. Jonathan K. Lam, Hung V. Pham, K. N. Houk, and Christopher D. Vanderwal: "Computation and Experiment Reveal That the Ring-Rearrangement Metathesis of Himbert Cycloadducts Can Be Subject to Kinetic or Thermodynamic Control," J. Am. Chem. Soc., 135, 17585-17594 (2013). (PDF)

924. Elizabeth H. Krenske, Ashay Patel, and K. N. Houk: "Does Nature Click? Theoretical Prediction of an Enzyme-Catalyzed Transannular 1,3-Dipolar Cycloaddition in the Biosynthesis of Lycojaponicumins A and B," J. Am. Chem. Soc., 135, 17638-17642 (2013). (PDF)

925. Silvia Osuna, Alpay Dermenici, Scott J. Miller, and K. N. Houk: "The Roles of Counterion and Water in a Stereoselective Cysteine-Catalyzed Rauhut-Currier Reaction: A Challenge for Computational Chemistry," Chem. Eur. J., 19, 14245-14253 (2013). (PDF)

926. Peter K. Dornan, Kevin G. M. Kou, K. N. Houk, and Vy M. Dong: "Dynamic Kinetic Resolution of Allylic Sulfoxides by Rh-Catalyzed Hydrogenation: A Combined Theoretical and Experimental Mechanistic Study," J. Am. Chem. Soc., 136, 291-298 (2014). (PDF)

927. Matthew F. L. Parker, Silvia Osuna, Guillaume Bollot, Shivaiah Vaddypally, Michael J. Zdilla, K. N. Houk, and Christian E. Schafmeister: "Acceleration of an Aromatic Claisen Rearrangement via a Designed Spiroligozyme Catalyst that Mimics the Ketosteroid Isomerase Catalytic Dyad," J. Am. Chem. Soc., 136, 3817-3827 (2014). (PDF)

928. C. Avery Sader and K. N. Houk: "Distortion/Interaction Analysis of the Reactivities and Selectivities of Halo- and Methoxy-Substituted Carbenes with Alkenes," ARKIVOC, 2014 (iii), 170-183 (2014). (PDF)

929. Hung V. Pham, Robert S. Paton, Audrey G. Ross, Samuel J. Danishefsky, and K. N. Houk: "Intramolecular Diels-Alder Reactions of Cycloalkenones: Stereoselectivity, Lewis Acid Acceleration, and Halogen Substituent Effects," J. Am. Chem. Soc., 136, 2397-2403 (2014). (PDF)

930. Denisse de Loera, Fang Liu, K. N. Houk, and Miguel A. Garcia-Garibay: "Aziridine Nitrogen Inversion by Dynamic NMR: Activation Parameters in a Fused Bicyclic Structure," J. Org. Chem., 78, 11623-11636 (2013). (PDF)

931. Olivier Loiseleur, Jerome Cassayre, Dominique Leca, Francesca Gaggini, Susan N. Pieniazek, Jennifer A. R. Luft, and Kendall N. Houk: "Control of Hetero-Diels-Alder Stereoselectivity through Solvent Polarity and Bronsted or Lewis Acid Catalysis: Theory and Experiment," Synlett, 24, 2446-2450 (2013). (PDF)

932. Martin Breugst, Rene Gree, and K. N. Houk: "Synergistic Effects between Lewis and Bronsted Acids: Application to the Prins Cyclization," J. Org. Chem., 78, 9892-9897 (2013). (PDF)

933. Gonzalo Jimenez-Oses, Peng Liu, Ricardo A. Matute, and Kendall N. Houk: "Competition Between Concerted and Stepwise Dynamics in the Triplet Di-pi-Methane Rearrangement," Angew. Chem. Int. Ed., 53, 8664-8667 (2014). (PDF)

934. Seoung-ryoung Choi, Martin Breugst, K. N. Houk, and C. Dale Poulter: "delta-Deuterium Isotope Effects as Probes for Transition State Structures of Isoprenoid Substrates," J. Org. Chem., 79, 3572-3580 (2014). (PDF)

935. Matthew T. Richers, Martin Breugst, Alena Yu Platonova, Anja Ullrich, Arne Dieckmann, K. N. Houk, and Daniel Seidel: "Redox-Neutral alpha-Oxygenation of Amines: Reaction Development and Elucidation of the Mechanism," J. Am. Chem. Soc., 136, 6123-6135 (2014). (PDF)

936. Jun Zhu, Yong Liang, Lijia Wang, Zhong-Bo Zheng, K. N. Houk, and Yong Tang: "Remote Ester Groups Switch Selectivity: Diastereodivergent Synthesis of Tetracyclic Spiroindolines," J. Am. Chem. Soc., 136, 6900-6903 (2014). (PDF)

937. Aaron G. Green, Peng Liu, Craig A. Merlic, and K. N. Houk: "Distortion/Interaction Analysis Reveals the Origins of Selectivities in Iridium-Catalyzed C-H Borylation of Substituted Arenes and 5-Membered Heterocycles," J. Am. Chem. Soc., 136, 4575-4583 (2014). (PDF)

938. Huiliang Wang, Ghada I. Koleilat, Peng Liu, Gonzalo Jimenez-Oses, Ying-Chih Lai, Michael Vosgueritchian, Ya Fang, Steve Park, Kendall N. Houk, and Zhenan Bao: "High-Yield-Sorting of Small-Diameter Carbon Nanotubes for Solar Cells and Transistors," ACS Nano, 8, 2609-2617 (2014). (PDF)

939. Jun Yang, Yong Liang, Jolita Seckute, K. N. Houk, Neal K. Devaraj: "Synthesis and Reactivity Comparisons of 1-Methyl-3-Substituted Cyclopropene Mini-tags for Tetrazine Bioorthogonal Reactions," Chem. Eur. J., 20, 3365-3375 (2014). (PDF)

940. Xin Hong, Yong Liang, and K. N. Houk: "Mechanisms and Origins of Switchable Chemoselectivity of Ni-Catalyzed C(aryl)-O and C(acyl)-O Activation of Aryl Esters with Phosphone Ligands," J. Am. Chem. Soc., 136, 2017-2025 (2014). (PDF)

941. Gui-Juan Cheng, Yun-Fang Yang, Peng Liu, Ping Chen, Tian-Yu Sun, Gang Li, Xinhao Zhang, K. N. Houk, Jin-Quan Yu, and Yun-Dong Wu: "Role of N-Acyl Amino Acid Ligands in Pd(II)-Catalyzed Remote C-H Activation of Tethered Arenes," J. Am. Chem. Soc., 136, 894-897 (2014). (PDF)

942. Michael E. Jung, Gloria S. Lee, Hung V. Pham, and K. N. Houk: "Palladium Hydride Promoted Stereoselective Isomerization of Unactivated Di(exo)methylenes to Endocyclic Dienes," Org. Lett., 16, 2382-2385 (2014). (PDF)

943. Jeffrey S. Cannon, Lufeng Zou, Peng Liu, Yu Lan, Daniel J. O’Leary, K. N. Houk, and Robert H. Grubbs: "Carboxylate-Assisted C(sp3)-H Activation in Olefin Metathesis-Relevant Ruthenium Complexes," J. Am. Chem. Soc., 136, 6733-6743 (2014). (PDF)

944. Gabrielle J. Dugas, Yu-hong Lam, K. N. Houk, and Isaac J. Krauss: "Boron Carboxylate Catalysis of Homoallylboration," J. Org. Chem., 79, 4277-4284 (2014). (PDF)

945. Gonzalo Jimenez-Oses, Silvia Osuna, Xue Gao, Michael R. Sawaya, Lynne Gilson, Steven J. Collier, Gjalt W. Huisman, Todd O. Yeates, Yi Tang, and K. N. Houk: "The Role of Distant Mutations and Allosteric Regulation on LovD Active Site Dynamics," Nature Chem. Biol., 10, 431-436 (2014). (PDF)

946. Anh T. Tran, Peng Liu, K. N. Houk, and Kenneth M. Nicholas: "Regioselectivity in the Cu(I)-Catalyzed [4+2]-Cycloaddition of 2-Nitrosopyridine with Unsymmetrical Dienes," J. Org. Chem., 79, 5617-5626 (2014). (PDF)

947. K. N. Houk: "Foreword: Applied Computational Chemistry," Chem. Soc. Rev., 43, 4905-4905 (2014). (PDF)

948. Claire L. Jarvis, Matthew T. Richers, Martin Breugst, K. N. Houk, and Daniel Seidel: "Redox-Neutral alpha-Sulfenylation of Secondary Amines: Ring-Fused N,S-Acetals," Org. Lett., 16, 3556-3559 (2014). (PDF)

949. Steven Lopez and K. N. Houk: "Substituent Effects on Rates and Torquoselectivities of Electrocyclic Ring-Openings of N-Substituted 2-Azetines," J. Org. Chem., 79, 6189-6195 (2014). (PDF)

950. Fang Liu, Roger C. Helgeson, and K. N. Houk: "Building on Cram's Legacy: Stimulated Gating in Hemicarcerands," Acc. Chem. Res., 47, 2168-2176 (2014). (PDF)

951. Martin Breugst and K. N. Houk: "Computational Analysis of Cyclophane-Based Bisthiourea-Catalyzed Henry Reactions," J. Org. Chem., 79, 6302-6309 (2014). (PDF)

952. Yu-hong Lam and K. N. Houk: "How Cinchona Alkaloid-Derived Primary Amines Control Asymmetric Electrophilic Fluorination of Cyclic Ketones," J. Am. Chem. Soc., 136, 9556-9559 (2014). (PDF)

953. Xu Han, Shudan Bian, Yong Liang, K. N. Houk, and Adam B. Braunschweig: "Reactions in Elastomeric Nanoreactors Reveal the Role of Force on the Kinetics of the Huisgen Reaction on Surfaces," J. Am. Chem. Soc., 136, 10553-10556 (2014). (PDF)

954. Yang Cao, Yong Liang, Lei Zhang, Silvia Osuna, Andra-Lisa M. Hoyt, Alajandro L. Briseno, and K. N. Houk: "Why Bistetracenes Are Much Less Reactive Than Pentacenes in Diels-Alder Reactions with Fullerenes," J. Am. Chem. Soc., 136, 10743-10751 (2014). (PDF)

955. Xiao-Na Wang, Elizabeth H. Krenske, Ryne C. Johnston, K. N. Houk, and Richard P. Hsung: "Torquoselective Ring Opening of Fused Cyclobutenamides: Evidence for a Cis, Trans-Cyclooctadienone Intermediate," J. Am. Chem. Soc., 136, 9802-9805 (2014). (PDF)

956. Hasnain A. Malik, Buck L. H. Taylor, John R. Kerrigan, Jonathan E. Grob, K. N. Houk, J. Du Bois, Lawrence G. Hamann, and Andrew W. Patterson: "Non-Directed Allylic C-H Acetoxylation in the Presence of Lewis Basic Hetercycles," Chem. Sci., 5, 2352-2361 (2014). (PDF)

957. Youcai Hu, David Dietrich, Wei Xu, Ashay Patel, Justin A. J. Thuss, Jingjing Wang, Wen-Bind Yin, Kangjian Qiao, K. N. Houk, John C. Vederas, and Yi Tang: "A Carbonate-Forming Baeyer-Villiger Monooxygenase," Nature Chem. Biol., 10, 552-554 (2014). (PDF)

958. Fang Liu, Yong Liang, and K. N. Houk: "Theoretical Elucidation of the Origins of Substituent and Strain Effects on the Rates of Diels-Alder Reactions of 1,2,4,5-Tetrazines," J. Am. Chem. Soc., 136, 11483-11493 (2014). (PDF)

959. Xin Hong, Yong Liang, Matthias Brewwer, and K. N. Houk: "How Tethers Control the Chemo- and Regioselectivities of Intramolecular Cycloadditions between Aryl-1-aza-2-azoniaallenes and Alkenes," Org. Lett., 16, 4260-4263 (2014). (PDF)

960. Steven A. Lopez, Melika Pourati, Hans Joachim Gais, and K. N. Houk: "How Torsional Effects Cause Attack at Sterically Crowded Concave Faces of Bicyclic Alkenes," J. Org. Chem., 79, 8305-8312 (2014). (PDF)

961. Shan-Shui Meng, Yong Liang, Kou-Sen Cao, Lufeng Zou, Xing-Bang Lin, Hui Yang, K. N. Houk, and Wen-Hua Zheng: "Chiral Phosphoric Acid Catalyzed Highly Enantioselective Desymmetrization of 2-Substituted and 2,2-Disubstituted 1,3-Diols via Oxidative Cleavage of Benzylidene Acetals," J. Am. Chem. Soc., 136, 12249-12252 (2014). (PDF)

962. Xin Hong, Hatice Baspinar Kucuk, Modhu Sudan Maji, Yun-Fang Yang, Magnus Rueping, and K. N. Houk: "Mechanism and Selectivity of N-Triflylphosphoramide Catalyzed (3+ +2) Cycloaddition between Hydrazones and Alkenes," J. Am. Chem. Soc., 136, 13769-13780 (2014). (PDF)

963. Yun-Fang Yang, Lung Wa Chung, Xinhao Zhang, K. N. Houk, and Yun-Dong Wu: "Ligand-Controlled Reactivity, Selectivity, and Mechanism of Cationic Ruthenium-Catalyzed Hydrosilylations of Alkynes, Ketones, and Nitriles: A Theoretical Study," J. Org. Chem., 79, 8856-8864 (2014). (PDF)

964. Hung V. Pham and K. N. Houk: "Diels-Alder Reactions of Allene with Benzene and Butadiene: Concerted, Stepwise, and Ambimodal Transition States," J. Org. Chem., 79, 8968-8976 (2014). (PDF)

965. Ricardo A. Matute, Miguel A. Garcia-Garibay, and K. N. Houk: "Theory of Substituent Effects on the Regioselectivity of Di-pi-methane Rearrangements of Dibenzobarrelenes," Org. Lett., 16, 5232-5234 (2014). (PDF)

966. Jose M. Medina, Travis C. McMahon, Gonzalo Jimenez-Oses, K. N. Houk, and Neil K. Garg: "Cycloadditions of Cyclohexynes and Cyclopentyne," J. Am. Chem. Soc., 136, 14706-14709 (2014). (PDF)

967. Huiliang Wang, Bing Hsieh, Gonzalo Jimenez-Oses, Peng Liu, Christopher J. Tassone, Ying Diao, Ting Lei, Kendall N. Houk, and Zhenan Bao: "Solvent Effects on Polymer Sorting of Carbon Nanotunes with Applications in Printed Electronics," Small, 11, 126-133 (2015). (PDF)

968. Quentin Michaudel, Guillaume Journot, Alicia Regueiro-Ren, Animesh Goswami, Zhiwei Guo, Thomas P. Tully, Lufeng Zou, Raghunath O. Ramabhadran, Kendall N. Houk, and Phil S. Baran: "Improving Physical Properties via C-H Oxidation: Chemical and Enzymatic Approaches," Angew. Chem. Int. Ed., 45, 12091-12096 (2014). (PDF)

969. Zhongyu Yang, Gonzalo Jimenez-Oses, Carlos J. Lopez, Michael D. Bridges, K. N. Houk, and Wayne L. Hubbell: "Long-Range Distance Measurements in Proteins at Physiological Temperatures Using Saturation Recovery EPR Spectroscopy," J. Am. Chem. Soc., 136, 15356-15365 (2014). (PDF)

970. Jose M. Medina, Joel L. Mackey, Neil K. Garg, and K. N. Houk: "The Role of Aryne Distortions, Steric Effects, and Charges in Regioselectivities of Aryne Reactions," J. Am. Chem. Soc., 136, 15798-15805 (2014). (PDF)

971. Xin Hong, Dane Holte, Daniel C. G. Gotz, Phil S. Baran, and K. N. Houk: "Mechanism, Reactivity, and Selectivity of Nickel-Catalyzed [4 + 4 + 2] Cycloadditions of Dienes and Alkynes," J. Org. Chem., 79, 12177-12184 (2014). (PDF)

972. Yong Liang, Xin Hong, Peiyuan Yu, and K. N. Houk: "Why Alkynyl Substituents Dramatically Accelerate Hexadehydro-Diels-Alder (HDDA) Reactions: Stepwise Mechanisms of HDDA Cycloadditions," Org. Lett., 16, 5702-5705 (2014). (PDF)

973. K. N. Houk and Peng Liu: "Using Computational Chemistry to Understand & Discover Chemical Reactions," Daedalus, Fall, 49-66 (2014). (PDF)

974. Jean-Luc Bredas and Kendall N. Houk: "DFT Elucidation of Materials Properties," Acc. Chem. Res., 47, 3207-3207 (2014). (PDF)

975. Md. Anwar Hossain, Hoon Sik Kim, K. N. Houk, and Minserk Cheong: "Spin-Crossover in Chromium-Catalyzed Ethylene Trimerization: Density Functional Theory Study," Bull. Korean Chem. Soc., 35, 2835-2838 (2014). (PDF)

976. Ashay Patel and K. N. Houk: "Terminal Substituent Effects on the Reactivity, Thermodynamics, and Stereoselectivity of the 8pi-6pi Electrocyclization Cascades of 1,3,5,7-Tetraenes," J. Org. Chem., 79, 11370-11377 (2014). (PDF)

977. Sharon Rose Neufeldt, Gonzalo Jimenez-Oses, Daniel L. Comins, and K. N. Houk: "A Twist on Facial Selectivity of Hydride Reductions of Cyclic Ketones: Twist-Boat Conformers in Cyclohexanone, Piperidone, and Tropinone Reactions," J. Org. Chem., 79, 11609-11618 (2014). (PDF)

978. Xin Hong, Matthew C. Stevens, Peng Liu, Paul A. Wender, and K. N. Houk: "Reactivity and Chemoselectivity of Allenes in Rh(I)-Catalyzed Intermolecular (5+2) Cycloadditions with Vinylcyclopropanes: Allene-Mediated Rhodacycle Formation Can Poison Rh(I)-Catalyzed Cycloadditions," J. Am. Chem. Soc., 136, 17273-17383 (2014). (PDF)

979. Kendall N. Houk: "Computational Enzyme Design and Methods to Predict the Role of Remote Mutations," in New Chemistry and New Opportunities from the Expanding Protein Universe, 23rd International Solvay Conference on Chemistry, pp. 70-74, K. Wuthrich, I. A. Winson, D. Hilvert, D. W. Wolan, and A. De Wit, editors, New Jersey: World Scientific Publishing Co. (2014). (PDF)

980. Edward Richmond, Kenneth B. Ling, Nicolas Duquet, Lois B. Manton, Nihan Celebi-Olcum, Yu-Hong Lam, Sezen Alsancak, Alexandra M. Z. Slawin, K. N. Houk, and Andrew D. Smith: "An Asymmetric Pericyclic Cascade Approach to 3-alkyl-3-aryloxindoles: Generality, Applications, and Mechanistic Investigations," Org. Biomol. Chem., 13, 1807-1817 (2015). (PDF)

981. M. Taylor Haynes II, Peng Liu, Ryan D. Baxter, Alex J. Nett, K. N. Houk, and John Montgomery: "Dimer Involvement and Origin of Crossover in Nickel-Catalyzed Aldehyde-Alkyne Reductive Couplings," J. Am. Chem. Soc., 136, 17495-17504 (2014). (PDF)

982. Puneet Kumar, Ashish Thakur, Xin Hong, K. N. Houk, and Janis Louie: "Ni(NHC)-Catalyzed Cycloaddition of Diynes and Tropone: Apparent Enone Cycloaddition Involving an 8pi Insertion," J. Am. Chem. Soc., 136, 17844-17851 (2014). (PDF)

983. Jiali Gao, John Z. H. Zhang, and Kendall N. Houk: "Beyond QM/MM: Fragment Quantum Mechanical Methods," Acc. Chem. Res., 47, 2711-2711 (2014). (PDF)

984. Lei Zhang, Yang Cao, Nicholas S. Colella, Yong Liang, Jean-Luc Bredas, K. N. Houk, and Alejandro L. Briseno: "Unconventional, Chemically Stable, and Soluble Two-Dimensional Angular Polycyclic Aromatic Hydrocarbons: From Molecular Design to Device Applications," Acc. Chem. Res., 48, 500-509 (2015). (PDF)

985. Scott E. Denmark, Wen-Tau T. Chang, K. N. Houk, and Peng Liu: "Development of Chiral Bis-hydrazone Ligands for the Enantioselective Cross-Coupling Reactions of Aryldimethylsilanolates," J. Org. Chem., 80, 313-366 (2015). (PDF)

986. Weixin Tang, Gonzalo Jimenez-Oses, K. N. Houk, and Wilfred A. van der Donk: "Substrate Control in Stereoselective Lanthionine Biosynthesis," Nature Chemistry, 7, 57-64 (2014). (PDF)

987. Ilhan Yavuz, Lei Zhang, Alejandro L. Briseno, and K. N. Houk: "Simulations of Molecular Ordering and Charge-Transport of Oligo-Didodecylquaterthiophenes (DDQT)," J. Phys. Chem. C., 119, 158-165 (2015). (PDF)

988. Elizabeth H. Krenske, K. N. Houk, and Michael Harmata: "Computational Analysis of the Stereochemical Outcome in the Imidazolidinone-Catalyzed Enantioselective (4+3) Cycloaddition Reaction," J. Org. Chem., 80, 744-750 (2015). (PDF)

989. Jiyong Park, Hung V. Pham, Kristian Mogensen, Theis Ivan Solling, Martin Vad Bennetzen, and K. N. Houk: "Hydrocarbon Binding by Proteins: Structures of Protein Binding Sites for >C10 Linear Alkanes or Long-Chain Alkyl and Alkenyl Groups," J. Org. Chem., 80, 997-1005 (2015). (PDF)

990. Elias Picazo, K. N. Houk, and Neil K. Garg: "Computational Predictions of Substituted Benzyne and Indolyne Regioselectivities," Tet. Lett., 56, 3511-3514 (2015). (PDF)

991. Cornelia L. Boeser, Jeffrey C. Holder, Buck L. H. Taylor, K. N. Houk, Brian M. Stoltz, and Richard N. Zare: "Mechanistic Analysis of an Asymmetric Palladium-Catalyzed Conjugate Addition of Arylboronic Acids to beta-Substituted Cyclic Enones," Chem. Sci., 6, 1917-1922 (2015). (PDF)

992. Yu-hong Lam and K. N. Houk: "Origins of Stereoselectivity in Intramolecular Aldol Reactions Catalyzed by Cinchona Amines," J. Am. Chem. Soc., 137, 2116-2127 (2015). (PDF)

993. Sheng Xie, Steven A. Lopez, Olof Ramstrom, Mingdi Yan, and K. N. Houk: "1,3-Dipolar Cycloaddition Reactivities of Perfluorinated Aryl Azides with Enamines and Strained Dipolarophiles," J. Am. Chem. Soc., 137, 2958-2966 (2015). (PDF)

994. Salvador Perez-Estrada, Braulio Rodriguez-Molina, Leilei Xiao, Rosa Santillan, Gonzalo Jimenez-Oses, K. N. Houk, and Miguel A. Garcia-Garibay: "Thermodynamic Evaluation of Aromatic CH/pi Interactions and Rotational Entropy in a Molecular Rotor," J. Am. Chem. Soc., 137, 2175-2178 (2015). (PDF)

995. Ashay Patel, Frederick G. West, and K. N. Houk: "Reactivity and Stereoselective of 6pi and Nazarov Electrocyclization of Bridged Bicyclic Trienes and Divinyl Ketones," J. Org. Chem., 80, 2790-2795 (2015). (PDF)

996. Yonghao Zheng, Mao-sheng Miao, Geraldine Dantelle, Nancy D. Eisenmenger, Guang Wu, Ilhan Yavuz, Michael L. Chabinyc, K. N. Houk, and Fred Wudl: "A Solid-State Effect Responsible for an Organic Quintet State at Room Temperature and Ambient Pressure," Adv. Mater., 27, 1718-1723 (2015). (PDF)

997. Ilhan Yavuz, Blanton N. Martin, Jiyong Park, and K. N. Houk: "Theoretical Study of the Molecular Ordering, Paracrystallinity, and Charge Mobilities of Oligomers in Different Crystalline Phases," J. Am. Chem. Soc., 137, 2856-2866 (2015). (PDF)

998. Yoshitaka Numajiri, Gonzalo Jimenez-Oses, Bo Wang, K. N. Houk, and Brian M. Stoltz: "Enantioselective Synthesis of Dialkylated N-Heterocycles by Palladium-Catalyzed Allylic Alkylation," Org. Lett., 17, 1082-1085 (2015). (PDF)

999. Silvia Osuna, Gonzalo Jimenez-Oses, Elizabeth L. Noey, and K. N. Houk: "Molecular Dynamics Explorations of Active Site Structure in Designed and Evolved Enzymes," Acc. Chem. Res., 48, 1080-1089 (2015). (PDF)

1000. Lisa Tork, Gonzalo Jimenez-Oses, Charles Doubleday, Fang Liu, and K. N. Houk: "Molecular Dynamics of the Diels-Alder Reactions of Tetrazines with Alkenes and N2 Extrusions from Adducts," J. Am. Chem. Soc., 137, 4749-4758 (2015). (PDF)

1001. Brian J. Levandowski and K. N. Houk: "Theoretical Analysis of Reactivity Patterns in Diels-Alder Reactions of Cyclopentadiene, Cyclohexadiene, and Cycloheptadiene with Symmetrical and Unsymmetrical Dienophiles," J. Org. Chem., 80, 3530-3537 (2015). (PDF)

1002. Huiliang Wang, Yaoxuan Li, Gonzalo Jimenez-Oses, Peng Liu, Ya Fang, Jie Zhang, Ying-Chih Lai, Steve Park, Liwei Chen, Kendall N. Houk, and Zhenan Bao: "N-Type Conjugated Polymer-Enabled Selectivity Disperson of Semiconducting Carbon Nanotubes for Flexible CMOS-Like Circuits," Adv. Func. Mat., 25, 1837-1844 (2015). (PDF)

1003. Travis C. McMahon, Jose M. Medina, Yun-Fang Yang, Bryan J. Simmons, K. N. Houk, and Neil K. Garg: "Generation and Regioselective Trapping of a 3,4-Piperidyne for the Synthesis of Functionalized Heterocycles," J. Am. Chem. Soc., 137, 4082-4085 (2015). (PDF)

1004. Xiao-Na Wang, Elizabeth H. Krenske, Ryne C. Johnston, K. N. Houk, and Richard P. Hsung: "AlCl3-Catalyzed Ring Expansion Cascades of Bicyclic Cyclobutenamides Involving Highly Strained Cis, Trans-Cycloheptadienone Intermediates," J. Am. Chem. Soc., 137, 5596-5601 (2015). (PDF)

1005. Zhi-Xiong Ma, Ashay Patel, K. N. Houk, and Richard P. Hsung: "Highly Torquoselective Electrocyclizations and Competing 1,7-Hydrogen Shifts of 1-Azatrienes with Silyl Substitution at the Allylic Carbon," Org. Lett., 17, 2138-2141 (2015). (PDF)

1006. Keary M. Engle, Gang Lu, Shao-Xiong Luo, Lawrence M. Henling, Michael K. Tekase, Peng Liu, K. N. Houk, and Robert H. Grubbs: "Origins of Initiation Rate Differences in Ruthenium Olefin Metathesis Catalysts Containing Chelating Benzylidenes," J. Am. Chem. Soc., 137, 5782-5792 (2015). (PDF)

1007. Elizabeth H. Krenske, Sarah Lam, Jerome P. L. Ng, Brian Lo, Sze Kui Lam, Pauline Chiu, Kendall N. Houk: "Concerted Ring Opening and Cycloaddition of Chiral Epoxy Enolsilanes with Dienes," Angew. Chem., 54, 7422-7425 (2015). (PDF)

1008. Peng Liu, Buck L. H. Taylor, Jesus Garcia-Lopez, and Kendall N. Houk: "Computational Studies of Ruthenium-Catalyzed Olefin Metathesis," in Handbook of Metathesis, 2nd ed., vol. 1, 199-252, Wiley-VCH (2015). (PDF)

1009. Myles B. Herbert, Benjamin A. Suslick, Peng Liu, Lufeng Zou, Peter K. Dornan, K. N. Houk, and Robert H. Grubbs: "Cyclometalated Z-Selective Ruthenium Metathesis Catalysts with Modified N-Chelating Groups," Organometallics, 34, 2858-2869 (2015). (PDF)

1010. C. Thiehoff, M. C. Holland, C. Daniliuc, K. N. Houk, and R. Gilmour: "Can Acyclic Conformational Control Be Achieved via a Sulfur-Flourine Gauche Effect?," Chem. Sci., 6, 3565-3571 (2015). (PDF)

1011. Hung V. Pham, Alexander S. Karns, Christopher D. Vanderwal, and K. N. Houk: "Computational and Experimental Investigators of the Formal Dyotropic Rearrangements of Himbert Arene/Allene Cycloadducts," J. Am. Chem. Soc., 137, 6956-6964 (2015). (PDF)

1012. Tao Yang, Shigeru Nagase, Takeshi Akasaka, Josep M. Poblet, K. N. Houk, Masahiro Ehara, and Xiang Zhao: "(2 + 2) Cycloaddition of Benzyne to Endohedral Metallofullerenes M3N@C80 (M = Sc, Y): A Rotating-Intermedicate Mechanism," J. Am. Chem. Soc., 137, 6820-6828 (2015). (PDF)

1013. Chendan Zhu, Yong Liang, Xin Hong, Heqing Sun, Wei-Yin Sun, K. N. Houk, and Zhuangzhi Shi: "Iodoarene-Catalyzed Stereospecific Intramolecular sp3 C-H Amination: Reaction Development and Mechanistic Insights," J. Am. Chem. Soc., 137, 7564-7567 (2015). (PDF)

1014. David N. Kamber, Yong Liang, Robert J. Blizzard, Fang Liu, Ryan A. Mehl, K. N. Houk, and Jennifer A. Prescher: "1,2,4-Triazines Are Versatile Bioorthogonal Reagents," J. Am. Chem. Soc., 137, 8388-8391 (2015). (PDF)

1015. Matthew N. Grayson, Michael J. Krische, and K. N. Houk: "Ruthenium-Catalyzed Asymmetric Hydrohydroxyalkylation of Butadiene: The Role of the Formyl Hydrogen Bond in Stereochemical Control," J. Am. Chem. Soc., 137, 8838-8850 (2015). (PDF)

1016. Xin Hong, Daniel A. Bercovici, Zhongyue Yang, Nezar Al-Bataineh, Ramya Srinivasan, Ram C. Dhakal, K. N. Houk, and Matthias Brewer: "Mechanism and Dynamics of Intramolecular C-H Insertion Reactions of 1-Aza-2-azoniaallene Salts," J. Am. Chem. Soc., 137, 9100-9107 (2015). (PDF)

1017. Alison R. H. Narayan, Gonzalo Jimenez-Oses, Peng Liu, Solymar Negretti, Wanxiang Zhao, Michael M. Gilbert, Raghunath O. Ramabhadran, Yun-Fang Yang, Lawrence R. Furan, Zhe Li, Larissa M. Podust, John Montgomery, K. N. Houk, and David H. Sherman: "Enzymatic Hydroxylation of an Unactivated Methylene C-H Bond Guided by Molecular Dynamics Simulations," Nature Chem., 7, 653-660 (2015). (PDF)

1018. Sharon R. Neufeldt, Gonzalo Jimenez-Oses, John R. Huckins, Oliver R. Thiel, and K. N. Houk: "Pyridine N-Oxide vs. Pyridine Substrates for RH(III)-Catalyzed Oxidative C-H Bond Functionalization," J. Am. Chem. Soc., 137, 9843-9854 (2015). (PDF)

1019. Andrew M. Camelio, Yong Liang, Anders M. Eliasen, Trevor C. Johnson, Changxia Yuan, Alex W. Schuppe, K. N. Houk, and Dionicio Siegel: "Computational and Experimental Studies of Phthaloyl Peroxide-Mediated Hydroxylation of Arenes Yield a More Reactive Derivative, 4-5-Dichlorophthaloyl Peroxide," J. Org. Chem., 80, 8084-8095 (2015). (PDF)

1020. Liana Hie, Noah F. Fine Nathel, Tejas K. Shah, Emma L. Baker, Xin Hong, Yun-Fang Yang, Peng Liu, K. N. Houk, and Neil K. Garg: "Conversion of Amides to Esters by the Nickel-Catalyzed Activation of Amide C-N Bonds," Nature, 524, 79-83 (2015). (PDF)

1021. Daniel T. Hog, Florian M. E. Huber, Gonzalo Jimenez-Oses, Peter Mayer, Kendall N. Houk, Dirk Trauner: "Evolution of a Unified Strategy for Complex Sesterterpenoids: Progress toward Astellatol and the Total Synthesis of (-)-Nitidasin," Chem. Eur. J., 21, 13646-13665 (2015). (PDF)

1022. Tim S. Chung, Steven A. Lopez, K. N. Houk, and Miguel A. Garcia-Garibay: "Stereospecific Synthesis of Substituted Aziridines by a Crystal-to-Crystal Photodenitrogenation of ∆2-1,2,3-Triazolines," Org. Lett., 17, 4568-4571 (2015). (PDF)

1023. Kazuya Honda, Steven A. Lopez, K. N. Houk, and Koichi Mikami: "Mono-, Di-, and Trifluoroalkyl Substituent Effects on the Torquoselectivities of Cyclobutene and Oxetene Electrocyclic Ring Openings," J. Org. Chem., 80, 11768-11772 (2015). (PDF)

1024. Mie Hojer Larsen, K. N. Houk, and A. Stephen K. Hashmi: "Dual Gold Catalysis: Stepwise Catalyst Transfer via Dinuclear Clusters," J. Am. Chem. Soc., 137, 10668-10676 (2015). (PDF)

1025. Xin Hong, Jinglin Wang, Yun-Fang Yang, Lisi He, Chun-Yu Ho, and K. N. Houk: "Computational Exploration of Mechanism and Selectivities of (NHH)Nickel(II)hydride-Catalyzed Hydroalkenylations of Styrene with alpha-Olefins," ACS Catal., 5, 5545-5555 (2015). (PDF)

1026. Xu-Ming Mao, Zha-Jun Zhan, Matthew N. Grayson, Man-Cheng Tang, Wei Xu, Yong-Quan Li, Wen-Bing Yin, Hsiao-Ching Lin, Yit-Heng Chooi, K. N. Houk, and Yi Tang: "Efficient Biosynthesis of Fungal Polyketides Containing the Dioxabicyclo-octane Ring System," J. Am. Chem. Soc., 137, 11904-11907 (2015). (PDF)

1027. Austin H. Asari, Yu-hong Lam, Marcus A. Tius, and K. N. Houk: "Origins of the Stereoselectivity in a Thiourea-Primary Amine-Catalyzed Nazarov Cyclization," J. Am. Chem. Soc., 137, 13191-13199 (2015). (PDF)

1028. Peiyuan Yu, Ashay Patel, and K. N. Houk: "Transannular [6 + 4] and Ambimodal Cycloaddition in the Biosynthesis of Heronamide A," J. Am. Chem. Soc., 137, 13518-13523 (2015). (PDF)

1029. Cyndi Qixin He, Tiffany Q. Chen, Ashay Patel, Sedef Karabiyikoglu, Craig A. Merlic, and K. N. Houk: "Distortion, Tether, and Entropy Effects on Transannular Diels-Alder Cycloaddition Reactions of 10-18-Membered Rings," J. Org. Chem., 80, 11039-11047 (2015). (PDF)

1030. Brian J. Levandowski, Lufeng Zou, and K. N. Houk: "Schleyer Hyperconjugative Aromaticity and Diels-Alder Reactivity of 5-Substituted Cyclopentadienes," J. Comput. Chem., 37, 117-123 (2016). (PDF)

1031. Ashay Patel, Joseph R. Vella, Zhi-Xiong Ma, R. P. Hsung, and K. N. Houk: "Transition State Gauche Effects Control the Torquoselectivities of the Electrocyclizations of Chiral 1-Azatrienes," J. Org. Chem., 80, 11888-11894 (2015). (PDF)

1032. Zhongyue Yang, Charles Doubleday, and K. N. Houk: "QM/MM Protocol for Direct Molecular Dynamics of Chemical Reactions in Solution: The Water-Accelerated Diels-Alder Reaction," J. Chem. Theory Comput., 11, 5605-5612 (2015). (PDF)

1033. Maruthi Kumar Narayanam, Yong Liang, K. N. Houk, and Jennifer M. Murphy: "Discovery of New Mutually Orthogonal Bioorthogonal Cycloaddition Pairs Through Computational Screening," Chem. Sci., 7, 1257-1261 (2016). (PDF)

1034. Eric M. Phillips, Tehetena Mesganaw, Ashay Patel, Simon Duttwyler, Brandon Q. Mercado, K. N. Houk, and Jonathan A. Ellman: "Synthesis of ent-Ketorfanol via a C-H Alkenylation/Torquoselective 6pi Electrocyclization Cascade," Angew. Chem. Int. Ed., 54, 12044-12048 (2015). (PDF)

1035. Michio Sato, Fumitoshi Yagashita, Takashi Mino, Nahoko Uchiyama, Ashay Patel, Yit-Heng Chooi, Yukihiro Goda, Wei Xu, Hiroshi Nogushi, Tsuyoshi Yamamoto, Kinya Hotta, K. N. Houk, Yi Tang, and Kenji Watanabe: "Involvement of Lipocalin-like CghA in Decalin-Forming Stereoselective Intramolecular [4+2] Cycloaddition," ChemBioChem, 16, 2294-2298 (2015). (PDF)

1036. Ryan D. Baxter, Yong Liang, Xin Hong, Timothy A. Brown, Richard N. Zare, K. N. Houk, Phil S. Baran, and Donna G. Blackmond: "Mechanistic Insights into Two-Phase Radical C-H Arylations," ACS Cent. Sci, 1, 456-462 (2015). (PDF)

1037. Joel F. Hooper, Natalie C. James, Esra Bozkurt, Viktorya Aviyente, Jonathan M. White, Mareike C. Holland, Ryan Gilmour, Andrew B. Holmes, and K. N. Houk: "Medium-Ring Effects on the Endo/Exo Selectivity of the Organocatalytic Intramolecular Diels-Alder Reaction," J. Org. Chem., 80, 12058-12075 (2015). (PDF)

1038. Elizabeth L. Noey, Nidhi Tibrewal, Gonzalo Jimenez-Oses, Silvia Osuna, Jiyong Park, Carly M. Bond, Duilio Cascio, Jack Liang, Xiyun Zhang, Gjalt W. Huisman, Yi Tang, and Kendall N. Houk: "Origins of Stereoselectivity in Evolved Ketoreductases," Proc. Natl. Acad. Sci. USA, 112, E7065-E7072 (2015). (PDF)

1039. Mary C. Walton, Yun-Fang Yang, Xin Hong, K. N. Houk, and Larry E. Overman: "Ligand-Controlled Diastereoselective 1,3-Dipolar Cycloadditions of Azomethine Ylides with Methacrylonitrile," Org. Lett., 17, 6166-6169 (2015). (PDF)

1040. Michael E. Jung, Courtney A. Roberts, Felix Perez, Hung V. Pham, Lufeng Zou, and K. N. Houk: "Thermodynamic Control of Isomerizations of Bicyclic Radicals: Interplay of Ring Strain and Radical Stabilization," Org. Lett., 18, 32-35 (2016). (PDF)

1041. Adam Simon, Yu-hong Lam, and K. N. Houk: "Transition States of Vicinal Diamine-Catalyzed Aldol Reactions," J. Am. Chem. Soc., 138, 503-506 (2016). (PDF)

1042. L. E. Rosebrugh, T. S. Ahmed, V. M. Marx, J. Hartung, P. Liu, J. G. Lopez, K. N. Houk, and R. H. Grubbs: "Probing Stereoselectivity in Ring-Opening Metathesis Polymerization Mediated by Cyclometalated Ruthenium-Based Catalysts: A Combined Experimental and Computational Study," J. Am. Chem. Soc., 138, 1394-1405 (2016). (PDF)

1043. Mareike C. Holland, Ryan Gilmour, and K. N. Houk: &uqot;Importance of Intermolecular Hydrogen Bonding for the Stereochemical Control of Allene-Enone (3+2) Annulations Catalyzed by a Bifunctional, Amino Acid Derived Phosphine Catalyst," Angew. Chem. Int. Ed., 55, 2022-2027 (2016). (PDF)

1044. Matthew N. Grayson and K. N. Houk: "Cinchona Alkaloid-Catalyzed Asymmetric Conjugate Additions: The Bifunctional Brønsted Acid-Hydrogen Bonding Model," J. Am. Chem. Soc., 138, 1170-1173 (2016). (PDF)

1045. Istvan Gabor Molnar, Mareike C. Holland, Constantin Daniliuc, K. N. Houk, and Ryan Gilmour: "Organocatalysis Intermediates as Platforms to Study Noncovalent Interactions: Integrating Fluorine Gauche Effects in Iminium Systems to Facilitate Acyclic Conformational Control," Synlett, 27, 1051-1055 (2016). (PDF)

1046. Yun-Fang Yang, Yong Liang, Fang Liu, and K. N. Houk: "Diels-Alder Reactivities of Benzene, Pyridine, and Di-, Tri-, and Tetrazines: The Roles of Geometrical Distortions and Orbital Interactions," J. Am. Chem. Soc., 138, 1660-1667 (2016). (PDF)

1047. Liana Hie, Noah F. Fine Nathel, Xin Hong, Yun-Fang Yang, Kendall N. Houk, and Neil K. Garg: "Nickel-Catalyzed Activation of Acyl C-O Bonds of Methyl Esters," Angew. Chem. Int. Ed., 55, 2810-2814 (2016). (PDF)

1048. Dionicio Martinez-Solorio, Bruno Melillo, Luis Sanchez, Yong Liang, Erwin Lam, K. N. Houk, and Amos B. Smith III: "Design, Synthesis, and Validation of an Effective, Reusable Silicon-Based Transfer Agent for Room-Temperature Pd-Catalyzed Cross-Coupling Reactions of Aryl and Heteroaryl Chlorides with Readily Available Aryl Lithium Reagents," J. Am. Chem. Soc., 138, 1836-1839 (2016). (PDF)

1049. Joyann S. Barber, Evan D. Styduhar, Hung V. Pham, Travis C. McMahon, K. N. Houk, and Neil K. Garg: "Nitrone Cycloadditions of 1,2-Cyclohexadiene," J. Am. Chem. Soc., 138, 2512-2515 (2016). (PDF)

1050. Ashay Patel, Zhuo Chen, Zhongyue Yang, Osvaldo Gutierrez, Hung-wen Liu, K. N. Houk, and Daniel A. Singleton: "Dynamically Complex [6+4] and [4+2] Cycloadditions in the Biosynthesis of Spinosyn A," J. Am. Chem. Soc., 138, 3631-3634 (2016). (PDF)

1051. Elsa Rodriguez, Matthew N. Grayson, Amparo Asensio, Pablo Barrio, K. N. Houk, and Santos Fustero: "Chiral Brønsted Acid-Catalyzed Asymmetric Allyl(propargyl)boration Reaction of ortho-Alkynyl Benzaldehydes: Synthetic Applications and Factors Governing the Enantioselectivity," ACS Catal., 6, 2506-2514 (2016). (PDF)

1052. Tristin E. Rose, Brice H. Curtin, Kenneth V. Lawson, Adam Simon, K. N. Houk, and Patrick G. Harran: "On the Prevalence of Bridged Macrocyclic Pyrroloindolines Formed in Regiodivergent Alkylations of Tryptophan," Chem. Sci., Advance Article (2016). (PDF)

1053. Yu-hong Lam, Matthew N. Grayson, Mareike C. Holland, Adam Simon, and K. N. Houk: "Theory and Modeling of Asymmetric Catalytic Reactions," Acc. Chem. Res., 49, 750-762 (2016). (PDF)

1054. Hsiao-Ching Lin, Travis C. McMahon, Ashay Patel, Michael Corsello, Adam Simon, Wei Xu, Muxun Zhao, K. N. Houk, Neil K. Garg, and Yi Tang: "P450-Mediated Coupling of Indole Fragments to Forge Communesin and Unnatural Isomers," J. Am. Chem. Soc., 138, 4002-4005 (2016). (PDF)

1055. Zhongyue Yang, Peiyuan Yu, and K. N. Houk: "Molecular Dynanics of Dimethyldioxirane C-H Oxidation," J. Am. Chem. Soc., 138, 4237-4242 (2016). (PDF)

1056. Xing Jiang, Zachary J. O’Brien, Song Yang, Lan Huong Lai, Jeffrey Buenaflor, Colleen Tan, Saeed Khan, K. N. Houk, and Miguel A. Garcia-Garibay: "Crystal Fluidity Reflected by Fast Rotational Motion at the Core, Branches, and Peripheral Aromatic Groups of a Dendrimeric Molecular Rotor," J. Am. Chem. Soc., 138, 4650-4656 (2016). (PDF)

1057. Shu-Shan Gao, Abing Duan, Wei Xu, Peiyuan Yu, Leibniz Hang, K. N. Houk, and Yi Tang: "Phenalenone Polyketide Cyclization Catalyzed by Fungal Polyketide Synthase and Flavin-Dependent Monooxygenase," J. Am. Chem. Soc., 138, 4249-4259 (2016). (PDF)

Articles on Request by Professor K. N. Houk from the American Chemical Society

Submitted for Publication
Chemtracts Commentaries

K. N. Houk and Yi Li: "A Borate Propeller Compound as Chiral Catalyst for an Asymmetrically Induced Diels-Alder Reaction," Chemtracts - Org. Chem., 3: 428-430 (1990).

Yun-Dong Wu and K.N. Houk: "Enantioselective Epoxidation of Unfunctionalized Olefins Catalyzed by (Salen) Manganese Complexes," Chemtracts - Org. Chem., 3: 350-353 (1990).

K. N. Houk and Yi Li: "Double-Stranded Molecules: A[6]Beltene Derivative and the Corresponding Open-Chain Polymer," Chemtracts - Org. Chem., 3: 369-370 (1990).

J. D. Evanseck and K. N. Houk: "Molecular Dynamics Study of a Sodium Octanoate Micelle in Aqueous Solution*, Shape Fluctuations in Ionic Micelles," Chemtracts - Org. Chem., 3: 280-283 (1990).

J. D. Evanseck and K. N. Houk: "Molecular Dynamics Simulation Study of the Fill Energy of Association of 9-Methyladenine and 1-Methylthymine Bases in Water," Chemtracts - Org. Chem., 3: 294-298 (1990).

Yun-Dong Wu and K. N. Houk: "Oxidations by Methyl(trifluoromethyl) dioxirane. Oxyfunctionalization of Saturated Hydrocarbons," Chemtracts - Org. Chem., 3: 159-161 (1990).

B. E. Thomas IV and K. N. Houk: "Solvent Effects on the Anomeric Equilibrium in D-Glucose: A Free Energy Simulation Analysis," Chemtracts - Org. Chem., 4: 210-212 (1991).

Ito Chao and K. N. Houk: "Towards a Molecular Abacus: The Self-Assembly of a Highly Ordered [2] Catenane: A Molecular Shuttle," Chemtracts - Org. Chem., 4: 350-354 (1991).

Yun-Dong Wu and K. N. Houk: "Molecular Dynamics Simulations of the Unfolding of an a-Helical Analogue of Ribonuclease A S-Peptide in Water," Chemtracts - Org. Chem., 4: 370-373 (1991).

K. N. Houk and Yi Li: "Corannulene: A Convenient New Synthesis," Chemtracts - Org. Chem., 4: 401-402 (1991).

O. Wiest and K. N. Houk: "Crystal Structures of the Monofunctional Chorismate Mutase from Bacillius subtilis and Its Complex with a Transition State Analog," Chemtracts - Org. Chem., 7: 45-48 (1994).

Hi-Young Yoo and K. N. Houk: "Claisen Rearrangements of Enol Phosphates," Chemtracts - Org. Chem., 7: 49-51 (1994).

K. N. Houk: "'A Self-Replicating System': New Experimental Data and a New Mechanistic Interpretation; New Evidence for Template Effects in Self-Replicating Molecules," Chemtracts - Org. Chem., 8: 54-56 (1995).

Melissa J. Lucero and K. N. Houk: "High Precision Simultaneous Determination of Multiple Small Kinetic Isotope Effects at Natural Abundance," Chemtracts - Org. Chem., 9: 72-74 (1996).

K. N. Houk and M. Nendel: "Aromaticity and Antiaromaticity in Five-Membered C4H4X Ring Systems: 'Classical' and 'Magnetic' Concepts May Not Be 'Orthogonal,'" Chemtracts - Org. Chem., 9: 118-120 (1996).

K. N. Houk and D. J. Tantillo: "Relaxing Substrate Specificity in Antibody-Catalyzed Reactions: Enantioselective Hydrolysis of N-Cbz-Amino Acid Esters," Chemtracts - Org. Chem., 10: 1039-1041 (1997).

Pablo Davidov and K. N. Houk: "Chirality-Memory Molecule: A D2-Symmetric Fully Substituted Porphyrin as a Conceptually New Chirality Sensor," Chemtracts - Org. Chem., 11: 282-286 (1998).

Nora Green and K. N. Houk: "Structures of Enzymes Involved in Terpenoid Biosynthesis," Chemtracts - Org. Chem., 11: 537-545 (1998).

Xue Wang and K. N. Houk: "The High Sequence Selectivity Observed with a Thymidine Triphosphate Isostere Lacking Watson-Crick Pairing Ability," Chemtracts - Org. Chem., 11: 850-854 (1998).

K. N. Houk and Andrew G. Leach: "The First Optically Active BINOL-BINAP Copolymer Catalyst: Highly Stereoselective Tandem Asymmetric Reactions," Chemtracts - Org. Chem., 13: 633-638 (2000).

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Kendall N. Houk

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