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Steven E. Wheeler

Postdoc: Houk Group


Publications

2009:

  1. "Origin of Substituent Effects in Edge-to-Face Aryl-Aryl Interactions", S. E. Wheeler and K. N. Houk, Mol. Phys. 107, 749 (2009).
  2. "A Hierarchy of Homodesmotic Reactions for Thermochemistry", S. E. Wheeler, K. N. Houk, P. v. R. Schleyer, and W. D. Allen, J. Am. Chem. Soc. 131, 2547 (2009).
  3. "Substituent Effects in Cation/π Interactions and Electrostatic Potentials above the Centers of Substituted Benzenes Are Due Primarily to Through-Space Effects of the Substituents", S. E. Wheeler and K. N. Houk, J. Am. Chem. Soc. 131, 3126 (2009).
  4. "Thermochemistry of the HOSO Radical, a Key Intermediate in Fossil Fuel Combustion", S. E. Wheeler and H. F. Schaefer, J. Phys. Chem. A 113, 6779 (2009).
  5. "Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes", S. E. Wheeler and K. N. Houk, J. Chem. Theory Comput. 5, 2301 (2009). (Journal Cover)
  6. "Accurate Reaction Enthalpies and Sources of Error in DFT Thermochemistry for Aldol, Mannich, and α-Aminoxylation Reactions", S. E. Wheeler, A. Moran, S. N. Pieniazek, and K. N. Houk, J. Phys. Chem. A 113, 10376-10384 (2009).
  7. "Probing Substituent Effects in Aryl-Aryl Interactions Using Stereoselective Diels-Alder Cycloadditions", S. E. Wheeler, A. J. McNeil, P. Müller, T. M. Swager, and K. N. Houk, J. Am. Chem. Soc. (submitted).
  8. "Non-Covalent Interactions of a Benzo[a]pyrene Diol Epoxide with DNA Base Pairs: Insight into the DNA Intercalation of (+)-BaP DE-2", J. C. Hargis, H. F. Schaefer, K. N. Houk, and S. E. Wheeler, J. Am. Chem. Soc. (submitted).

2008:

  1. "Thinking Out of the Black Box: Accurate Barrier Heights of 1,3-Dipolar Cycloadditions of Ozone with Acetylene and Ethylene", S. E. Wheeler, D. H. Ess, and K. N. Houk, J. Phys. Chem. A 112, 1789 (2008).
  2. "On the Convergence of Z-averaged Perturbation Theory (ZAPT)", S. E. Wheeler, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 128 074107 (2008).
  3. "Bifurcations on Potential Energy Surfaces of Organic Reactions", D. H. Ess, S. E. Wheeler, R. G. Iafe, L. Xu, N. Çelebi-Ölçüm, and K. N. Houk, Angew. Chem. Int. Ed. 47, 7592, (2008).
  4. "Substituent Effects in the Benzene Dimer are Due to Direct Interactions of the Substituents with the Unsubstituted Benzene", S. E. Wheeler and K. N. Houk, J. Am. Chem. Soc. 130, 10854 (2008).

2007:

  1. "SASS: A Symmetry Adapted Stochastic Search Algorithm Exploiting Site Symmetry", S. E. Wheeler, P. v. R. Schleyer, and H. F. Schaefer, J. Chem. Phys. 126, 104104 (2007) .
  2. "Thermochemistry of Key Soot Formation Intermediates: C3H3 Isomers", S. E. Wheeler, K. A. Robertson, W. D. Allen, H. F. Schaefer, Y. J. Bomble, and J. F. Stanton, Special James A. Miller Festschrift of J. Phys. Chem. A 111, 3819 (2007).
  3. "The Renner-Teller Bending Frequencies of the A 2Π State of OCS+", S. E. Wheeler, A. C. Simmonett, and H. F. Schaefer, J. Phys. Chem. A, 111 4551 (2007).
  4. "Hydrogen Abstracted Adenine-Thymine Radicals with Interesting Transferable Properties", M. C. Lind, N. A. Richardson, S. E. Wheeler, and H. F. Schaefer, J. Phys. Chem. B 111, 5525 (2007).
  5. "Ionization Thresholds of Small Carbon Clusters: Tunable VUV Experiments and Theory", L. Belau, S. E. Wheeler, B. W. Ticknor, M. Ahmed, S. R. Leone, W. D. Allen, H. F. Schaefer, and M. A. Duncan, J. Am. Chem. Soc. 129, 10229 (2007).

2006:

  1. "Protonated Carbonyl Sulfide: Prospects for the Spectroscopic Identification of the Elusive HSCO+ Isomer", S. E. Wheeler, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 124, 044322 (2006).
  2. "The Remarkable Electron Accepting Properties of the Simplest Benzenoid Cyanocarbons: Hexacyanobenzene, Octacyanonaphthalene, and Decacyanoanthracene", X. Zhang, Q. Li, J. B. Ingles, A. C. Simmonett, S. E. Wheeler, Y. Xie, R. B. King, H. F. Schaefer, and F. A. Cotton, Chem. Commun. 758, (2006).
  3. "The Deprotonated Guanine-Cytosine Base Pair", M. C. Lind, P. P. Bera, N. A. Richardson, S. E. Wheeler, and H. F. Schaefer, Proc. Natl. Acad. Sci. USA 103, 7554 (2006).
  4. "Microsolvation Effects on the Electron Capturing Ability of Thymine: Thymine-Water Complexes", S. Kim, S. E. Wheeler, and H. F. Schaefer, J. Chem. Phys. 124 204310 (2006).

2005:

  1. "Electron Affinities of the Radicals Derived from Cytosine", Q. Luo, J. Li, Q. S. Li, S. Kim, S. E. Wheeler, Y. Xie, and H. F. Schaefer, Phys. Chem. Chem. Phys. 7, 861 (2005).
  2. "Ionization Potentials of Small Lithium Clusters (Lin) and Hydrogenated Lithium Clusters (LinH)", S. E. Wheeler and H. F. Schaefer, J. Chem. Phys. 122, 204328 (2005).
  3. "The Extremely Flat Torsional Potential Energy Surface of Oxalyl Chloride", S. Kim, S. E. Wheeler, N. J. DeYonker, and H. F. Schaefer, J. Chem. Phys. 123, 234313 (2005).
  4. "On the Nature of the Møller-Plesset Critical Point", A. V. Sergeev, D. Z. Goodson, S. E. Wheeler, and W. D. Allen, J. Chem. Phys. 123, 064105 (2005).
  5. "The Pentacyanocyclopentadienyl System: Structures and Energetics", R. L. Lord, S. E. Wheeler, and H. F. Schaefer, J. Phys. Chem. A, 109, 10084 (2005).

2004:

  1. "The Vinyl Radical and Fluorinated Vinyl Radicals, C2H3-nFn (n = 0-3), and Corresponding Anions: Comparison with the Isoelectronic Complexes [X•••YC≡CZ]-", A. C. Simmonett, S. E. Wheeler, and H. F. Schaefer, J. Phys. Chem. A 108, 1608 (2004).
  2. "Dissociation Energies of Small Lithium Clusters (Lin) and Hydrogenated Lithium Clusters (LinH)", S. E. Wheeler, K. W. Sattelmeyer, P. v R. Schleyer, and H. F. Schaefer, J. Chem. Phys. 120, 4683 (2004).
  3. "Thermochemistry of Disputed Soot Formation Intermediates C4H3 and C4H5", S. E. Wheeler, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 121, 8800 (2004).