Wheeler Computational Chemistry Research Group

Recent Publications

"Endohedral and Exohedral Complexes of Cyclohexane and Substituted Benzenes with Carbon Nanotubes and Graphene", J. Chem. Phys. 139, 094703 (2013).

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"Broad Transferability of Substituent Effects in π-Stacking Interactions Provides New Insights into Their Origin", J. Chem. Theory Comput. 9, 3479 (2013).

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"Accelerating Ni(II) precatalyst initiation using reactive ligands and its impact on chain-growth polymerizations", Dalton Trans. 42, 4218 (2013).

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"Explaining the Disparate Stereoselectivities of N-Oxide Catalyzed Allylations and Propargylations of Aromatic Aldehydes", Org. Lett. 14, 5310 (2012).

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"Reply to "Comment on 'Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Scheme'"", J. Phys. Chem. A 116, 8794 (2012).

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"Physical Nature of Substituent Effects in XH/π Interactions ", J. Chem. Theory Comput. 8, 3167 (2012).

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"Time-resolved surface-enhanced coherent sensing of nanoscale molecular complexes", Sci. Rep. 2, 891 (2012).

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"Vibrational spectroscopy and theory of the protonated benzene dimer and trimer", J. Phys. Chem. A 116, 7065 (2012).

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"Controlling the Local Arrangements of π-Stacked Polycyclic Aromatic Hydrocarbons through Substituent Effects", CrystEngComm 14, 6140 (2012).

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"Understanding Substituent Effects in Non-Covalent Interactions Involving Aromatic Rings", Acc. Chem. Res. 46, 1029 (2013).

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"Measurement and Theory of Hydrogen Bonding Contribution to Isosteric DNA Base Pairs", J. Am. Chem. Soc. 134, 3154 (2012).

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"Impact of Neighboring Chains on Torsional Defects in Oligothiophenes", J. Phys. Chem. A 116, 2997 (2012).

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"Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme", J. Phys. Chem. A 116, 3436 (2012).

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Papers with J. C. Hargis

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).