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Benjamin A. Ellingson

University of Minnesota

11

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1713

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Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK

2014 Journal of Computer-aided Molecular Design
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Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

2010 Journal of Chemical Information and Modeling
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Reactions of Hydrogen Atom with Hydrogen Peroxide

2007 Journal of Physical Chemistry A
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Explanation of the unusual temperature dependence of the atmospherically important OH + H2S → H2O + HS reaction and prediction of the rate constant at combustion temperatures

2007 Journal of the American Chemical Society
- Benjamin A. Ellingson
- Donald G. Truhlar
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Multicoefficient Gaussian-3 calculation of the rate constant for the OH + CH4 reaction and its 12C/13C kinetic isotope effect with emphasis on the effects of coordinate system and torsional treatment.

2007 Journal of Physical Chemistry A
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Variational Transition State Theory with Multidimensional Tunneling

2007 Reviews in Computational Chemistry
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Statistical thermodynamics of bond torsional modes: Tests of separable, almost-separable, and improved Pitzer-Gwinn approximations

2006 Journal of Chemical Physics
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Citations (113)
Carbon-13 kinetic isotope effects of importance to atmospheric science and their temperature dependence

2004
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Carbon-13 kinetic isotope effects of importance to atmospheric science and their temperature dependence

2004
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