Scientific Publications

Texas A&M University

    (TAMU papers: 20, Web of Science® Times cited: 175)
  1. E. Munusamy and S. E. Wheeler, "Endohedral and Exohedral Complexes of Cyclohexane and Substituted Benzenes with Carbon Nanotubes and Graphene", J. Chem. Phys. 139, 094703 (2013).
  2. R. K. Raju, J. W. G. Bloom, and S. E. Wheeler, "Broad Transferability of Substituent Effects in π-Stacking Interactions Provides New Insights into Their Origin", J. Chem. Theory Comput. 9, 3479 (2013).
  3. S. R. Lee, J. W. G. Bloom, S. E. Wheeler, and A. J. McNeil, "Accelerating Ni(II) precatalyst initiation using reactive ligands and its impact on chain-growth polymerizations", Dalton Trans. 42, 4218 (2013). (Web of Science® Times cited: 2)
  4. S. E. Wheeler, "Understanding Substituent Effects in Non-Covalent Interactions Involving Aromatic Rings", Acc. Chem. Res. 46, 1029 (2013). (Web of Science® Times cited: 13)
  5. T. Lu, M. A. Porterfield, and S. E. Wheeler, "Explaining the Disparate Stereoselectivities of N-Oxide Catalyzed Allylations and Propargylations of Aromatic Aldehydes", Org. Lett. 14, 5310 (2012).
  6. M. D. Wodrich, J. Gonthier, C. Corminboeuf, and S. E. Wheeler, "Reply to "Comment on 'Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Scheme'"", J. Phys. Chem. A 116, 8794 (2012). (Web of Science® Times cited: 2)
  7. J. W. G. Bloom, R. K. Raju, and S. E. Wheeler, "Physical Nature of Substituent Effects in XH/π Interactions ", J. Chem. Theory Comput. 8, 3167 (2012). (Web of Science® Times cited: 5)
  8. D. V. Voronine, A. M. Sinyukov, X. Hua, K. Wang, P. K. Jha, E. Munusamy, S. E. Wheeler, G. Welch, A. V. Sokolov, and M. O. Scully, "Time-resolved surface-enhanced coherent sensing of nanoscale molecular complexes", Sci. Rep. 2, 891 (2012). (Web of Science® Times cited: 1)
  9. B. Bandyopadhyay, T. C. Cheng, S. E. Wheeler, and M. A. Duncan, "Vibrational spectroscopy and theory of the protonated benzene dimer and trimer", J. Phys. Chem. A 116, 7065 (2012). (Web of Science® Times cited: 4)
  10. S. E. Wheeler, "Controlling the Local Arrangements of π-Stacked Polycyclic Aromatic Hydrocarbons through Substituent Effects", CrystEngComm 14, 6140 (2012). (Web of Science® Times cited: 2)
  11. O. Khakshoor, S. E. Wheeler, K. N. Houk, and E. T. Kool, "Measurement and Theory of Hydrogen Bonding Contribution to Isosteric DNA Base Pairs", J. Am. Chem. Soc. 134, 3154 (2012). (Web of Science® Times cited: 6)
  12. E. C. Vujanovich, J. W. G. Bloom, and S. E. Wheeler, "Impact of Neighboring Chains on Torsional Defects in Oligothiophenes", J. Phys. Chem. A 116, 2997 (2012). (Web of Science® Times cited: 2)
  13. M. D. Wodrich, C. Corminboeuf, and S. E. Wheeler, "Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme", J. Phys. Chem. A 116, 3436 (2012). (Web of Science® Times cited: 6)
  14. T. Lu, R. Zhu, Y. An, and S. E. Wheeler, "Origin of Enantioselectivity in the Propargylation of Aromatic Aldehydes Catalyzed by Helical N-Oxides", J. Am. Chem. Soc. 134, 3095 (2012). (Web of Science® Times cited: 6)
  15. S. E. Wheeler, "Homodesmotic Reactions for Thermochemistry", WIREs Comput. Mol. Sci. 2, 204 (2012). (Web of Science® Times cited: 5)
  16. R. K. Raju, J. W. G. Bloom, Y. An, and S. E. Wheeler, "Substituent Effects on Non-Covalent Interactions with Aromatic Rings: Insights from Computational Chemistry", ChemPhysChem 12, 3116 (2011). (Web of Science® Times cited: 24)
  17. J. W. G. Bloom and S. E. Wheeler, "Taking the Aromaticity out of Aromatic Interactions", Angew. Chem. Int. Ed. 50, 7847 (2011). (Web of Science® Times cited: 29) (Press Coverage)
  18. S. E. Wheeler, "Local Nature of Substituent Effects in Stacking Interactions", J. Am. Chem. Soc. 133, 10262 (2011). (Web of Science® Times cited: 64)
  19. Y. Lan, S. E. Wheeler, and K. N. Houk, "The Extraordinary Difference in Reactivity of Ozone (OOO) and Sulfur Dioxide (OSO): A Theoretical Study", J. Chem. Theory Comput. 7, 2104 (2011). (Web of Science® Times cited: 4)
  20. G. Chen, J. Laane, S. E. Wheeler, and Z. Zhang, "Greenhouse Gas Molecules: A Mathematical Perspective", Notices Amer. Math. Soc. 58, 1421 (2011).

    21. University of California, Los Angeles
    (Postdoctoral work)

    (UCLA papers: 12, Web of Science® Times cited: 638)
  21. S. E. Wheeler and K. N. Houk, "Are Anion/π Interactions Actually a Case of Simple Charge-Dipole Interactions?", J. Phys. Chem. A 114, 8658 (2010). (Web of Science® Times cited: 25)
  22. S. E. Wheeler, A. J. McNeil, P. Müller, T. M. Swager, and K. N. Houk, "Probing Substituent Effects in Aryl-Aryl Interactions Using Stereoselective Diels-Alder Cycloadditions", J. Am. Chem. Soc. 132, 3304 (2010). (Web of Science® Times cited: 48)
  23. S. E. Wheeler and K. N. Houk, "Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals", J. Chem. Theory Comput. 6, 395 (2010). (Web of Science® Times cited: 85)
  24. J. C. Hargis, H. F. Schaefer, K. N. Houk, and S. E. Wheeler, "Non-Covalent Interactions of a Benzo[a]pyrene Diol Epoxide with DNA Base Pairs: Insight into the Formation of Adducts of (+)-BaP DE-2 with DNA", J. Phys. Chem. A 114, 2038 (2010). (Web of Science® Times cited: 13)
  25. S. E. Wheeler, A. Moran, S. N. Pieniazek, and K. N. Houk, "Accurate Reaction Enthalpies and Sources of Error in DFT Thermochemistry for Aldol, Mannich, and α-Aminoxylation Reactions", J. Phys. Chem. A 113, 10376 (2009). (Web of Science® Times cited: 39)
  26. S. E. Wheeler and K. N. Houk, "Through-Space Effects of Substituents Dominate Molecular Electrostatic Potentials of Substituted Arenes", J. Chem. Theory Comput. 5, 2301 (2009). (Web of Science® Times cited: 51)
  27. S. E. Wheeler and K. N. Houk, "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", J. Am. Chem. Soc. 131, 3126 (2009). (Web of Science® Times cited: 64)
  28. S. E. Wheeler, K. N. Houk, P. v. R. Schleyer, and W. D. Allen, "A Hierarchy of Homodesmotic Reactions for Thermochemistry", J. Am. Chem. Soc. 131, 2547 (2009). (Web of Science® Times cited: 105)
  29. S. E. Wheeler and K. N. Houk, "Origin of Substituent Effects in Edge-to-Face Aryl-Aryl Interactions", Mol. Phys. 107, 749 (2009). (Web of Science® Times cited: 19)
  30. D. H. Ess, S. E. Wheeler, R. G. Iafe, L. Xu, N Çelebi-Ölçüm, and K. N. Houk, "Bifurcations on Potential Energy Surfaces of Organic Reactions", Angew. Chem. Int. Ed. 47, 7592 (2008). (Web of Science® Times cited: 59)
  31. S. 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 (2008). (Web of Science® Times cited: 100)
  32. S. E. Wheeler, D. 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, 1789 (2008). (Web of Science® Times cited: 30)

    33. Center for Computational Quantum Chemistry
    (Graduate work)

    (CCQC papers: 19, Web of Science® Times cited: 307)
  33. S. E. Wheeler and H. F. Schaefer, "Thermochemistry of the HOSO Radical, a Key Intermediate in Fossil Fuel Combustion", J. Phys. Chem. A 113, 6779 (2009). (Web of Science® Times cited: 17)
  34. S. E. Wheeler, W. D. Allen, and H. F. Schaefer, "On the Convergence of Z-averaged Perturbation Theory (ZAPT)", J. Chem. Phys. 128, 74107 (2008). (Web of Science® Times cited: 7)
  35. L. Belau, S. E. Wheeler, B. W. Ticknor, M. Ahmed, S. E. Leone, W. D. Allen, H. F. Schaefer, and M. A. Duncan, "Ionization Thresholds of Small Carbon Clusters: Tunable VUV Experiments and Theory", J. Am. Chem. Soc. 129, 10229 (2007). (Web of Science® Times cited: 25)
  36. M. C. Lind, N. A. Richardson, S. E. Wheeler, and H. F. Schaefer, "Hydrogen Abstracted Adenine-Thymine Radicals with Interesting Transferable Properties", J. Phys. Chem. B 111, 5525 (2007). (Web of Science® Times cited: 8)
  37. S. E. Wheeler, A. C. Simmonett, and H. F. Schaefer, "The Renner-Teller Bending Frequencies of the A 2Π State of OCS+", J. Phys. Chem. A 111, 4551 (2007). (Web of Science® Times cited: 2)
  38. S. E. Wheeler, K. A. Robertson, W. D. Allen, H. F. Schaefer, Y. J. Bomble, and J. F. Stanton, "Thermochemistry of Key Soot Formation Intermediates: C3H3 Isomers", J. Phys. Chem. A 111, 3819 (2007). (Web of Science® Times cited: 36)
  39. S. E. Wheeler, P. v. R. Schleyer, and H. F. Schaefer, "SASS: A Symmetry Adapted Stochastic Search Algorithm Exploiting Site Symmetry", J. Chem. Phys. 126, 104104 (2007). (Web of Science® Times cited: 9)
  40. S. Kim, S. E. Wheeler, and H. F. Schaefer, "Microsolvation Effects on the Electron Capturing Ability of Thymine: Thymine-Water Complexes", J. Chem. Phys. 124, 204310 (2006). (Web of Science® Times cited: 32)
  41. M. C. Lind, P. P. Bera, N. A. Richardson, S. E. Wheeler, and H. F. Schaefer, "The Deprotonated Guanine-Cytosine Base Pair", Proc. Natl. Acad. Sci. USA 103, 7554 (2006). (Web of Science® Times cited: 20)
  42. X. Zhang, Q. Li, J. B. Ingels, A. C. Simmonett, S. E. Wheeler, Y. Xie, R. B. King, H. F. Schaefer, and F. A. Cotton, "The Remarkable Electron Accepting Properties of the Simplest Benzenoid Cyanocarbons: Hexacyanobenzene, Octacyanonaphthalene, and Decacyanoanthracene", Chem. Commun. 0, 758 (2006). (Web of Science® Times cited: 5)
  43. S. E. Wheeler, Y. Yamaguchi, and H. F. Schaefer, "Protonated Carbonyl Sulfide: Prospects for the Spectroscopic Identification of the Elusive HSCO+ Isomer", J. Chem. Phys. 124, 44322 (2006). (Web of Science® Times cited: 7)
  44. R. L. Lord, S. E. Wheeler, and H. F. Schaefer, "The Pentacyanocyclopentadienyl System: Structures and Energetics", J. Phys. Chem. A 109, 10084 (2005). (Web of Science® Times cited: 9)
  45. A. V. Sergeev, D. Z. Goodson, S. E. Wheeler, and W. D. Allen, "On the Nature of the Møller-Plesset Critical Point", J. Chem. Phys. 123, 64105 (2005). (Web of Science® Times cited: 9)
  46. S. Kim, S. E. Wheeler, and N. J. DeYonker, "The Extremely Flat Torsional Potential Energy Surface of Oxalyl Chloride", J. Chem. Phys. 123, 234313 (2005). (Web of Science® Times cited: 3)
  47. S. E. Wheeler and H. F. Schaefer, "Ionization Potentials of Small Lithium Clusters (Lin) and Hydrogenated Lithium Clusters (LinH)", J. Chem. Phys. 122, 204328 (2005). (Web of Science® Times cited: 13)
  48. Q. Luo, J. Li, Q. S. Li, S. Kim, S. E. Wheeler, Y. Xie, and H. F. Schaefer, "Electron Affinities of the Radicals Derived from Cytosine", Phys. Chem. Chem. Phys. 7, 861 (2005). (Web of Science® Times cited: 15)
  49. S. E. Wheeler, W. D. Allen, and H. F. Schaefer, "Thermochemistry of Disputed Soot Formation Intermediates C4H3 and C4H5", J. Chem. Phys. 121, 8800 (2004). (Web of Science® Times cited: 48)
  50. S. E. Wheeler, K. W. Sattelmeyer, P. v. R. Schleyer, and H. F. Schaefer, "Dissociation Energies of Small Lithium Clusters (Lin) and Hydrogenated Lithium Clusters (LinH)", J. Chem. Phys. 120, 4683 (2004). (Web of Science® Times cited: 33)
  51. A. C. Simmonett, S. E. Wheeler, and H. F. Schaefer, "The Vinyl Radical and Fluorinated Vinyl Radicals, C2H3-nFn (n = 0-3), and Corresponding Anions: Comparison with the Isoelectronic Complexes [X•••YC≡CZ]-", J. Phys. Chem. A 108, 1608 (2004). (Web of Science® Times cited: 9)