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).

View Paper

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

View Paper

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

View Paper

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

View Paper

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

View Paper

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

View Paper

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

View Paper

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

View Paper

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

View Paper

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

View Paper

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

View Paper

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

View Paper

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

View Paper

Papers with A. J. McNeil

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).
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).