Wesley D. Allen

Psi4: an open‐source <i>ab initio</i> electronic structure program

Justin M. Turney, Andrew C. Simmonett, Robert M. Parrish et al. · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 1K citations

Engineering, Physics, Computational Approaches +15

In pursuit of the <i>ab initio</i> limit for conformational energy prototypes

Attila G. Császár, Wesley D. Allen, Henry F. Schaefer · The Journal of Chemical Physics · 1998 · 706 citations

Engineering, Theoretical Inorganic Chemistry, Computational Chemistry +19

A Hierarchy of Homodesmotic Reactions for Thermochemistry

Steven E. Wheeler, K. N. Houk, Paul von Ragué Schleyer et al. · Journal of the American Chemical Society · 2009 · 597 citations · Full text

The C₂H₅ + O₂ Reaction Mechanism:  High-Level ab Initio Characterizations

Jonathan C. Rienstra-Kiracofe, Wesley D. Allen, Henry F. Schaefer · The Journal of Physical Chemistry A · 2000 · 551 citations

A systematic study of molecular vibrational anharmonicity and vibration—rotation interaction by self-consistent-field higher-derivative methods. Asymmetric top molecules

D. Allen Clabo, Wesley D. Allen, Richard B. Remington et al. · Chemical Physics · 1988 · 482 citations

Vibronic Interaction, Molecular Spectroscopy, Asymmetric Top Molecules +8