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Dr. Wesley D. Allen

Center for Computational Chemistry


Wesley D. Allen was born on September 29, 1961 in Dickson, Tennessee, where he lived continuously until 1979. His primary and secondary education was received in public schools, and he began an association with Vanderbilt University while still in high school. His research in 1978 with Professor David J. Wilson at Vanderbilt on adsorbing colloid flotation of heavy metals, a water purification technique, earned him several national awards, e.g., a Westinghouse Science Talent Search Scholarship (final 40), and an Edison Centennial Scholarship. From 1979-83 he was a Harold Stirling Vanderbilt Honors Scholar at Vanderbilt University (full academic scholarship), receiving numerous additional academic honors during this period. His undergraduate thesis research comprised ab initio quantum chemical studies of the highly strained, antiaromatic molecule thiirene and its saturated analogue thiirane. In May 1983 he graduated from Vanderbilt University with a Bachelor of Arts degree, summa cum laude with high honors in chemistry, and a double major in chemistry and physics.

Research Interest

Multireference coupled cluster theory, Explicitly-correlated electronic structure theory, Development of focal-point extrapolation schemes for achieving ab initio limits of thermochemistry and spectroscopy


  • Assigning Quantum Labels to Variationally Computed Rotational-Vibrational Eigenstates of Polyatomic Molecules,” Edit Mátyus, Csaba Fábri, Tamás Szidarovszky, Gábor Czakó, Wesley D. Allen, and Attila G. Császár, J. Chem. Phys., submitted (2010).

  • Counterfactual Quantum Chemistry of Water,” Wesley D. Allen and Henry F. Schaefer III, in Water and Life: The Unique Properties of H2O edited by Ruth M. Lynden-Bell, Conway Morris, John D. Barrow, John L. Finney, and Charles Harper, Jr. (CRC Press: Taylor & Francis Group, Boca Raton, FL, 2010), in press.

  • Quantum Theory of Equilibrium Molecular Structures,” Wesley D. Allen and Attila G. Császár in Equilibrium Molecular Structures, edited by Jean Demaison, Attila G. Császár, and James E. Boggs (Taylor & Francis, Boca Raton, FL, 2010), in press.

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