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 D. H. Ess

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).
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).