Research

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Biography

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Recent Journal Covers from the Houk Group

Group Member Individual Projects

Faculty Research Lecture, 1998

Schrodinger Medal, 1998

Tolman Medal, 1999

Cram Symposium, 2002

ACS Award in Computers in Chemical and Pharmaceutical Research, 2003

Vol. 38 of Advances in Physical Organic Chemistry dedicated to Houk on his 60th Birthday (click here for table of contents and essays by John Richard and Wes Borden)

Hobbies

Houk Publication List  

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. 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 (1998).

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). (http://protsci.highwire.org/cgi/content/abstract/10/7/1293)

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). (http://pubs.acs.org/isubscribe/journals/joceah/66/i07/pdf/jo0016024.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). (http://pubs.acs.org/isubscribe/journals/jacsat/123/i28/pdf/ja0157907.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). (http://pubs.acs.org/isubscribe/journals/joceah/66/i15/pdf/jo0104126.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). (http://pubs.acs.org/isubscribe/journals/jacsat/122/i44/pdf/ja0025402.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). (http://pubs.acs.org/isubscribe/journals/joceah/66/i16/pdf/jo010391f.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). http://pubs.acs.org/isubscribe/journals/jacsat/123/i36/pdf/ja0109390.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). http://pubs.acs.org/isubscribe/journals/jacsat/123/i38/pdf/ja010443i.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). http://pubs.acs.org/isubscribe/journals/joceah/66/i20/pdf/jo010466f.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). http://pubs.acs.org/isubscribe/journals/jacsat/123/i45/pdf/ja011403h.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). http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88510850&PLACEBO=IE.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). http://pubs.acs.org/isubscribe/journals/jacsat/123/i51/pdf/ja011714s.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). http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=88011732&PLACEBO=IE.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). http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=91014434&PLACEBO=IE.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). http://www.rsc.org/CFmuscat/intermediate_abstract.cfm?FURL=/ej/CC/2002/b111251c.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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja012417q

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). http://pubs.acs.org/journals/joceah/article.cgi/joceah/2002/67/i12/pdf/jo011180d.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). http://www3.interscience.wiley.com/cgi-bin/fulltext?ID=97516111&PLACEBO=IE.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). http://pubs.acs.org/journals/jacsat/article.cgi/jacsat/2002/124/i30/pdf/ja020601l.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). http://www.pnas.org/cgi/reprint/99/17/10958.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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0201449

531. Ilyas Washington and K. N. Houk:  "Epoxidations by Peracid Anions in Water: Ambiphilic Oxenoid Reactivity and Stereoselectivity," Org. Lett., 4, 2661-2664 (2002). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ol026105j

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja012565g

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja020617b

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0203162

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja012757b

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo020441w

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo0203894

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja028634o

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja020879d

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo020595b

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp021125o

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). http://www3.interscience.wiley.com/cgi-bin/abstract/103019661/START

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja028812d

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja029619m

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja029342q

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ol034198e

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). http://www.rsc.org/CFmuscat/intermediate_abstract.cfm?FURL=/ej/OB/2003/b300285c.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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0287635

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja029576%2b

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja021330h

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja029694x

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). http://download.interscience.wiley.com/cgi-bin/fulltext?ID=104540839&PLACEBO=IE.pdf&mode=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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo034033j

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo034415p

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja028963g

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ol0350801

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo0268761

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja029655l

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja027225p

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). http://www3.interscience.wiley.com/cgi-bin/abstract/106558693/ABSTRACT

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0376487

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja038198l

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja030396p

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). http://www3.interscience.wiley.com/cgi-bin/abstract/106566088/ABSTRACT

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja037325a

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0380547

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja035147f

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp035501w

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0391614

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0392364

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp0369286

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). http://www.pnas.org/cgi/content/abstract/101/16/5770

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo035677u

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo034415p

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ic0349609

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ol0364273

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp037543q

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja048919w

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). http://www3.interscience.wiley.com/cgi-bin/fulltext/108561261/PDFSTART

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja049070m

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja048604g

589. K. N. Houk and Benjamin List:  "Guest Editorial: Asymmetric Organocatalysis," Acc. Chem. Res., 37, 487-487 (2004). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ar040216w

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ar0300524

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja048739m

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja035899%2b

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0471065

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo035669d

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0490727

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp048661w

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo0256639

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). http://www3.interscience.wiley.com/cgi-bin/abstract/109703712/ABSTRACT

600. Xiyun Zhang and Kendall N. Houk:  "Why Enzymes Are Proficient Catalysts: Beyond the Pauling Paradigm," Acc. Chem. Res., 37, 379-385 (2005). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ar040257s

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0448667

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). http://www3.interscience.wiley.com/cgi-bin/abstract/109861017/ABSTRACT

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ol048277h

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0464746

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo048540s

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo048741w

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). http://www3.interscience.wiley.com/cgi-bin/abstract/109630116/ABSTRACT

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja045419u

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja045480z

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). http://www3.interscience.wiley.com/cgi-bin/abstract/109860812/ABSTRACT

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ct049977a

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). http://www3.interscience.wiley.com/cgi-bin/abstract/109618667/ABSTRACT

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo0479819

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja050135a

617. Joseph E. Norton and K. N. Houk:  "Electronic Structures and Properties of Twisted Polyacenes," J. Am. Chem. Soc., 127, 4162-4163 (2005). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja042379l

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo0501947

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/tx0496800

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja042247s

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). http://www3.interscience.wiley.com/cgi-bin/abstract/110483875/ABSTRACT

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). http://www.thieme-connect.com/ejournals/abstract/synthesis/doi/10.1055/s-2005-865332

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ic048734q

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). http://www3.interscience.wiley.com/cgi-bin/abstract/110572766/ABSTRACT

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0507620

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp052055z

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp052504v

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). http://www3.interscience.wiley.com/cgi-bin/abstract/109630107/ABSTRACT

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). http://www.thieme-connect.com/ejournals/abstract/synthesis/doi/10.1055/s-2005-918458

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jm050151i

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo051430g

634. Xiyun Zhang and K. N. Houk:  Acid-Base Catalysis by Pure Water: The Aldol Reaction," J. Org. Chem., 70, 9712-9716 (2005). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo0509455

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ma051503y

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja050722w

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja056984f

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja057097f

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo050055p

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ol052861o

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). http://www3.interscience.wiley.com/cgi-bin/abstract/112276179/ABSTRACT

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). http://dx.doi.org/10.1016/j.tetasy.2006.01.037

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0525859

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ol052862g

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). http://www3.interscience.wiley.com/cgi-bin/abstract/112622210/ABSTRACT

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). http://www.pnas.org/cgi/content/abstract/103/23/8583

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp0607770

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja060182i

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ol060917o

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ol0612049

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo052659z

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ol061085x

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja046987c

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja046432h

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp045889a

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). http://www.rsc.org/Publishing/Journals/CC/article.asp?doi=b503313f

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja052487n

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja050018f

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ic051505z

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo051273l

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp061385w

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo060596u

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja060913e

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). http://www.informaworld.com/smpp/content~content=a743936547~db=all~order=page

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). http://ajpregu.physiology.org/cgi/content/abstract/291/3/R491

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo0602322

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ol061707e

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ol062012g

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). http://www.sciencedirect.com

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ol062454s

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). http://www3.interscience.wiley.com/cgi-bin/abstract/113467909/ABSTRACT

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ol0629925

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ol062751x

675. Michael Winkler and K. N. Houk:  "Nitrogen-Rich Oligoacenes: Candidates for n-Channel Orgnic Semiconductors," J. Am. Chem. Soc., 129, 1805-1815 (2007). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja067087u

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0637907

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo0616153

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). http://www3.interscience.wiley.com/cgi-bin/abstract/113489290/ABSTRACT

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja065762u

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja070686w

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja068727w

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja066950n

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ct050318n

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 (+)-Lapatin B," J. Org. Chem., 72, 4284-4287 (2007). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo0705162

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jp0714522

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). http://www.proteinscience.org/cgi/content/abstract/16/9/1851

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0709674

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/om700336d

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). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo0708238

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). http://www3.interscience.wiley.com/cgi-bin/abstract/114286230/ABSTRACT

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). http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2007/129/i35/abs/ja0734086.html

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). http://www3.interscience.wiley.com/cgi-bin/abstract/114801349/ABSTRACT

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). http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2007/129/i20/abs/ja070392a.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2007/129/i32/abs/ja073189o.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2007/129/i33/abs/ja073528d.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/orlef7/2007/9/i26/abs/ol7023339.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2008/130/i03/abs/ja074907+.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2007/129/i42/abs/ja075785o.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/orlef7/2008/10/i03/abs/ol702892e.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2008/130/i08/abs/ja076444d.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/joceah/2008/73/i04/abs/jo702295d.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/joceah/2008/73/i07/abs/jo702576r.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2008/130/i13/abs/ja711058f.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/orlef7/2008/10/i08/abs/ol8003657.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/joceah/2008/73/i07/abs/jo702567v.html

706. Hakan Gunaydin, K. N. Houk, and Vidvid Ozolins:  "Vacancy-Mediated Dehydrogenation of Sodium Alanate," Proc. Natl. Acad. Sci. USA, 105, 3673-3677 (2008). http://www.pnas.org/cgi/content/abstract/105/10/3673

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). http://www.sciencemag.org/cgi/reprint/319/5868/1387.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). http://pubs.acs.org/cgi-bin/abstract.cgi/jpcafh/2008/112/i08/abs/jp710104d.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/joceah/2008/73/i03/abs/jo701974n.html

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). http://www3.interscience.wiley.com/journal/116845066/abstract

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," J. Phys. Chem. B, 111, 12573-12581 (2007). http://pubs.acs.org/cgi-bin/abstract.cgi/jpcbfk/2007/111/i43/abs/jp074858n.html

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). http://www3.interscience.wiley.com/journal/118636678/abstract

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 Computation Enzyme Design," Nature, 453, 190-195 (2008). http://www.nature.com/nature/journal/v453/n7192/abs/nature06879.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/orlef7/2008/10/i11/abs/ol8001283.html

715. Courtney L. Stanton and Kendall N. Houk:  "Benchmarking pKa Prediction Methods for Residues in Proteins," J. Chem. Theory Comput., 4, 951-966 (2008). http://pubs.acs.org/cgi-bin/abstract.cgi/jctcce/2008/4/i06/abs/ct8000014.html

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). http://www3.interscience.wiley.com/journal/118859210/abstract

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). http://pubs.acs.org/cgi-bin/abstract.cgi/orlef7/2008/10/i13/abs/ol800875k.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2008/130/i31/abs/ja711365e.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2008/130/i31/abs/ja802646f.html

720. Daniel H. Ess and K. N. Houk:  "Theory of 1,3-Diplar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models," J. Am. Chem. Soc., 130, 10187-10198 (2008). http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2008/130/i31/abs/ja800009z.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/orlef7/2008/10/i17/abs/ol801421n.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2008/130/i33/abs/ja802849j.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/orlef7/2008/10/i18/abs/ol8016287.html

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). http://www3.interscience.wiley.com/journal/121389004/abstract

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). http://www3.interscience.wiley.com/journal/121393506/abstract

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). http://pubs.acs.org/cgi-bin/abstract.cgi/orlef7/2008/10/i20/abs/ol8019154.html

727. K. N. Houk and Paul Ha-Yeon Cheong:  "Computational Prediction of Small-Molecule Catalysts," Nature, 455, 309-313 (2008). http://www.nature.com/nature/journal/v455/n7211/abs/nature07368.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/joceah/2008/73/i20/abs/jo800934b.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2008/130/i42/abs/ja805275s.html

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). http://pubs.acs.org/cgi-bin/abstract.cgi/joceah/2008/73/i21/abs/jo8016154.html

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. http://pubs.acs.org/cgi-bin/abstract.cgi/jacsat/2008/130/i46/abs/ja8050525.html

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). http://www3.interscience.wiley.com/cgi-bin/fulltext/118964638/HTMLSTART

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). http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRLTAO000101000007075901000001&idtype=cvips&gifs=yes

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). http://pubs.acs.org/doi/full/10.1021/jo801076t

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). http://pubs.acs.org/doi/full/10.1021/jo8011804

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). http://pubs.acs.org/doi/full/10.1021/jo800923a

737. Michael N. Paddon-Row, Christopher D. Anderson, and K. N. Houk:   "Computational Evalution of Enantioselective Diels-Alder Reactions Mediated by Corey's Cationic Oxazaborolidine Catalysts," J. Org. Chem., 74, 861-868 (2009). http://pubs.acs.org/doi/full/10.1021/jo802323p

738. Andrea Penoni, Giovanni Palmisano, Yi-Lei Zhao, Kendall N. Houk, Jerome Volkman, and Kenneth M. Nicholas:  "On the Mechanism of Nitroarene-Alkyne Cycloaddition," J. Am. Chem. Soc., 131, 653-661 (2009). http://pubs.acs.org/doi/full/10.1021/ja806715u

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). http://pubs.acs.org/doi/abs/10.1021/ja8079548

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). http://pubs.acs.org/doi/abs/10.1021/ja805843n

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). http://pubs.acs.org/doi/abs/10.1021/jo802016t

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). http://pubs.acs.org/doi/abs/10.1021/jo801958r

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). http://pubs.acs.org/doi/abs/10.1021/jm800498e

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). http://pubs.acs.org/doi/abs/10.1021/ja803213p

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). http://pubs.acs.org/doi/abs/10.1021/ja809097r

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). http://pubs.acs.org/doi/abs/10.1021/ja809142x

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). http://pubs.acs.org/doi/abs/10.1021/ja9004927

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). http://www.informaworld.com/smpp/content~db=all?content=10.1080/00268970802537614

749. Hakan Gunaydin and K. N. Houk:  "Mechanisms of Peroxynitrite-Mediated Nitration of Tyrosine," Chem. Res. Toxicol., 22, 894-898 (2009). http://pubs.acs.org/doi/abs/10.1021/tx800463y

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). http://pubs.acs.org/doi/abs/10.1021/ja900701g

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). http://pubs.acs.org/doi/abs/10.1021/ja9016446

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). http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6THR-4TN0KSH-5&_user=4423&_coverDate=04%2F18%2F2009&_rdoc=20&_fmt=high&_orig=browse&_srch=doc-info(%23toc%235289%232009%23999349983%23989049%23FLA%23display%23Volume)&_cdi=5289&_sort=d&_docanchor=&_ct=35&_acct=C000059605&_version=1&_urlVersion=0&_userid=4423&md5=02b43c291e26c99a59e64f181e08bd53

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). http://pubs.acs.org/doi/abs/10.1021/ja9003624

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). http://www.rsc.org/publishing/journals/OB/article.asp?doi=B901429B

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). http://www3.interscience.wiley.com/journal/122210991/abstract

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). http://pubs.acs.org/doi/abs/10.1021/ic801917a

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). http://pubs.acs.org/doi/abs/10.1021/ja806672y

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). http://www.rsc.org/Publishing/Journals/PP/article.asp?doi=b813752h

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). http://pubs.acs.org/doi/abs/10.1021/jo9010969

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). http://pubs.acs.org/doi/abs/10.1021/jo901473h

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). http://pubs.acs.org/doi/abs/10.1021/jo901109s

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). http://pubs.acs.org/doi/abs/10.1021/jp9058565

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). http://www.sciencedirect.com/science?_ob=ArticleURL&_udi=B6T38-4WNGW6S-2&_user=4423&_coverDate=10%2F15%2F2009&_rdoc=5&_fmt=high&_orig=browse&_srch=doc-info(%23toc%234940%232009%23999529991%231499099%23FLA%23display%23Volume)&_cdi=4940&_sort=d&_docanchor=&_ct=19&_acct=C000059605&_version=1&_urlVersion=0&_userid=4423&md5=d080eea22642eefbdb969ae03152392e

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). http://pubs.acs.org/doi/abs/10.1021/ct900344g

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 1)-Lapatin B," J. Org. Chem., 72, 4284-4287 (2007). http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/jo0705162 - 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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