Departamento de Química Física
Fachbereich
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University of Minnesota
Mineápolis, Estados UnidosPublikationen in Zusammenarbeit mit Forschern von University of Minnesota (16)
2023
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Doping the Undopable: Hybrid Molecular Beam Epitaxy Growth, n-Type Doping, and Field-Effect Transistor Using CaSnO3
ACS nano, Vol. 17, Núm. 17, pp. 16912-16922
2018
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Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures
Journal of the American Chemical Society, Vol. 140, Núm. 8, pp. 2906-2918
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Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules
Computer Physics Communications, Vol. 232, pp. 190-205
2017
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Anharmonicity of Coupled Torsions: The Extended Two-Dimensional Torsion Method and Its Use to Assess More Approximate Methods
Journal of Chemical Theory and Computation, Vol. 13, Núm. 8, pp. 3478-3492
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Multi-messenger observations of a binary neutron star merger
Astrophysical Journal Letters, Vol. 848, Núm. 2
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Search for High-energy Neutrinos from Binary Neutron Star Merger GW170817 with ANTARES, IceCube, and the Pierre Auger Observatory
Astrophysical Journal Letters, Vol. 850, Núm. 2
2014
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Accounting for conformational flexibility and torsional anharmonicity in the H + CH3CH2OH hydrogen abstraction reactions: A multi-path variational transition state theory study
Journal of Chemical Physics, Vol. 140, Núm. 17
2011
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High-level direct-dynamics variational transition state theory calculations including multidimensional tunneling of the thermal rate constants, branching ratios, and kinetic isotope effects of the hydrogen abstraction reactions from methanol by atomic hydrogen
Journal of Chemical Physics, Vol. 134, Núm. 9
2010
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Direct dynamics implementation of the least-action tunneling transmission coefficient. Application to the CH4/CD3H/CD4 + CF3 abstraction reactions
Journal of Chemical Theory and Computation, Vol. 6, Núm. 10, pp. 3015-3025
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Least-action tunneling transmission coefficient for polyatomic reactions
Journal of Chemical Theory and Computation, Vol. 6, Núm. 1, pp. 6-17
2007
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Symmetry numbers and chemical reaction rates
Theoretical Chemistry Accounts, Vol. 118, Núm. 4, pp. 813-826
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Variational transition state theory with multidimensional tunneling
Reviews in Computational Chemistry, Vol. 23, pp. 125-232
2006
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Modeling the kinetics of bimolecular reactions
Chemical Reviews, Vol. 106, Núm. 11, pp. 4518-4584
2005
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A new algorithm for efficient direct dynamics calculations of large-curvature tunneling and its application to radical reactions with 9-15 atoms
Journal of Chemical Theory and Computation, Vol. 1, Núm. 6, pp. 1063-1078
2002
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Interpolated algorithm for large-curvature tunneling calculations of transmission coefficients for variational transition state theory calculations of reaction rates
Journal of Physical Chemistry A, Vol. 106, Núm. 19, pp. 4957-4960
2001
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Improved algorithm for corner-cutting tunneling calculations
Journal of Chemical Physics, Vol. 114, Núm. 4, pp. 1491-1496