Publications by authors named "Benjamin C Shepler"

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Roaming radicals.
Joel M Bowman, Benjamin C Shepler

Annu Rev Phys Chem· July 2011

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Three-state trajectory surface hopping studies of the photodissociation dynamics of formaldehyde on ab initio potential energy surfaces.
Bina Fu, Benjamin C Shepler, Joel M Bowman

J Am Chem Soc· May 2011

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Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer.
Yimin Wang, Xinchuan Huang, Benjamin C Shepler, Bastiaan J Braams, Joel M Bowman

J Chem Phys· March 2011

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Full-dimensional, ab initio potential energy and dipole moment surfaces for water.
Yimin Wang, Benjamin C Shepler, Bastiaan J Braams, Joel M Bowman

J Chem Phys· August 2009

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Quasiclassical trajectory calculations of the HO2 + NO reaction on a global potential energy surface.
Chao Chen, Benjamin C Shepler, Bastiaan J Braams, Joel M Bowman

Phys Chem Chem Phys· June 2009

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Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl.
Amit R Sharma, Bastiaan J Braams, Stuart Carter, Benjamin C Shepler, Joel M Bowman

J Chem Phys· May 2009

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Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4-->HF+CH3 reaction.
Gábor Czakó, Benjamin C Shepler, Bastiaan J Braams, Joel M Bowman

J Chem Phys· February 2009

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Photodissociation dynamics of formaldehyde initiated at the T1/S0 minimum energy crossing configurations.
Benjamin C Shepler, Evgeny Epifanovsky, Peng Zhang, Joel M Bowman, Anna I Krylov

J Phys Chem A· December 2008

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"Roaming" dynamics in CH3CHO photodissociation revealed on a global potential energy surface.
Benjamin C Shepler, Bastiaan J Braams, Joel M Bowman

J Phys Chem A· October 2008

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Roaming is the dominant mechanism for molecular products in acetaldehyde photodissociation.
Brianna R Heazlewood, Meredith J T Jordan, Scott H Kable, Talitha M Selby, David L Osborn, Benjamin C Shepler

Proc Natl Acad Sci U S A· September 2008

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Determination of the rate constant for sulfur recombination by quasiclassical trajectory calculations.
Shiyu Du, Joseph S Francisco, Benjamin C Shepler, Kirk A Peterson

J Chem Phys· May 2008

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Aqueous microsolvation of mercury halide species.
Benjamin C Shepler, Ashby D Wright, Nikolai B Balabanov, Kirk A Peterson

J Phys Chem A· November 2007

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Hg+Br-->HgBr recombination and collision-induced dissociation dynamics.
Benjamin C Shepler, Nikolai B Balabanov, Kirk A Peterson

J Chem Phys· October 2007

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Quasiclassical trajectory calculations of the OH+NO2 association reaction on a global potential energy surface.
Chao Chen, Benjamin C Shepler, Bastiaan J Braams, Joel M Bowman

J Chem Phys· September 2007

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Quasiclassical trajectory calculations of acetaldehyde dissociation on a global potential energy surface indicate significant non-transition state dynamics.
Benjamin C Shepler, Bastiaan J Braams, Joel M Bowman

J Phys Chem A· August 2007

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On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions.
Kirk A Peterson, Benjamin C Shepler, Detlev Figgen, Hermann Stoll

J Phys Chem A· December 2006

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Chemically accurate thermochemistry of cadmium: An ab initio study of Cd + XY (X = H, O, Cl, Br; Y = Cl, Br).
Benjamin C Shepler, Kirk A Peterson

J Phys Chem A· November 2006

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Ab initio thermochemistry involving heavy atoms: an investigation of the reactions Hg + IX (X = I, Br, Cl, O).
Benjamin C Shepler, Nikolai B Balabanov, Kirk A Peterson

J Phys Chem A· November 2005

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Accurate global potential energy surface and reaction dynamics for the ground state of HgBr2.
Nikolai B Balabanov, Benjamin C Shepler, Kirk A Peterson

J Phys Chem A· October 2005

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