Wesley D. Allen
Research Interests

General theoretical development and chemical applications of molecular quantum mechanics

Multireference coupled cluster theory^74,80

Explicitly-correlated electronic structure theory^{50,58,59,63,66,67}

Development of focal-point extrapolation schemes for achieving ab initio limits of thermochemistry and spectroscopy^{21,23,41,53,59,63,79}

Combustion chemistry;^{12,19,23,26,32,36,42,46,48,51,55,56,63,84}
Soot formation and pyrolysis mechanisms^65,76,79

Matrix isolation and theoretical characterization of novel and unusual carbenes^62,70

Definitive characterization of building blocks of biomolecules^64,77

Anharmonic force fields and vibrational analysis of polyatomic molecules^{11,13,15,19,20,21,28,34,38,45,61,64,66,67,70,77,81,83}

Model systems for probing metal-cation hydration⁸¹

Small carbon clusters and SiC_n species^{33,38,41,58,84}

Secondary structures of peptides and proteins via NMR chemical-shielding anisotropy (CSA) parameters⁷⁵

S_N2 reactions^{18,27,54,57,71}

Failures of standard electronic structure methods for unsaturated organic molecules⁷³

Two-electron basis set incompleteness diagnostics⁷³

High-order many-body perturbation series and convergence anomalies;⁴⁷
Resummation methods; Møller-Plesset critical points⁶⁹

Vibrational analysis formalisms for large-amplitude reaction paths⁷²

The cosmological habitable zone for the fine structure constant and the electron/proton mass ratio

Large-amplitude vibrational effects on optical rotation

Failures of density functional theory⁵⁴

Symmetry breaking phenomena in electronic wavefunctions^14,16,31,39