Steven E. Wheeler

Non-covalent Interactions: π-π, cation/π, CH/π, etc.

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

Combustion, Soot Formation, and Computational Thermochemistry

"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).
"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).
"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).
"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).
"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).
"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).

Atomic Clusters

"Dissociation Energies of Small Lithium Clusters (Li_n) and Hydrogenated Lithium Clusters (Li_nH)", S. E. Wheeler, K. W. Sattelmeyer, P. v R. Schleyer, and H. F. Schaefer, J. Chem. Phys. 120, 4683 (2004).
"Ionization Potentials of Small Lithium Clusters (Li_n) and Hydrogenated Lithium Clusters (Li_nH)", S. E. Wheeler and H. F. Schaefer, J. Chem. Phys. 122, 204328 (2005).
"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) .
"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).

Spectroscopy of Small Molecules

"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).
"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).

Convergence of Perturbation Theories

"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).
"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).

Properties of Radicals Derived from DNA Base Pairs

"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).
"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).
"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).
"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).

Other Chemical Applications

"The Vinyl Radical and Fluorinated Vinyl Radicals, C₂H_3-nF_n (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).
"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).
"The Pentacyanocyclopentadienyl System: Structures and Energetics", R. L. Lord, S. E. Wheeler, and H. F. Schaefer, J. Phys. Chem. A, 109, 10084 (2005).
"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).
"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).