thermochemistry

 
National Institutes of Health

Papers overview

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2009
2009
We develop and validate a density functional, XYG3, based on the adiabatic connection formalism and the Görling-Levy coupling… (More)
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2009
2009
Chemical equations that balance bond types and atom hybridization to different degrees are often used in computational… (More)
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2008
2008
We present a number of near-exact, nonrelativistic, Born-Oppenheimer reference data sets for the parametrization of more… (More)
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Highly Cited
2006
Highly Cited
2006
We present a new hybrid meta exchange-correlation functional, called M05-2X, for thermochemistry, thermochemical kinetics, and… (More)
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2006
2006
In an attempt to improve on our earlier W3 theory [A. D. Boese et al., J. Chem. Phys. 120, 4129 (2004)] we consider such… (More)
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Highly Cited
2005
Highly Cited
2005
This paper develops two new hybrid meta exchange-correlation functionals for thermochemistry, thermochemical kinetics, and… (More)
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2005
2005
We have developed a new kind of multi-coefficient correlation method (MCCM) by empirically mixing correlated wave function… (More)
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Highly Cited
2004
Highly Cited
2004
Based on the modified Perdew and Wang exchange functional (MPW) and Becke’s 1995 correlation functional (B95), we developed two… (More)
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2004
2004
A theoretical model chemistry designed to achieve high accuracy for enthalpies of formation of atoms and small molecules is… (More)
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Highly Cited
1996
Highly Cited
1996
A new dynamical correlation functional is constructed subject to a small number of simple, yet key, requirements not all… (More)
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