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Results: 1-12 |
Results: 12
Molecular mechanics for chemical reactions: A standard strategy for using multiconfiguration molecular mechanics for variational transition state theory with optimized multidimensional tunneling
Authors: Albu, TV Corchado, JC Truhlar, DG
Citation: Tv. Albu et al., Molecular mechanics for chemical reactions: A standard strategy for using multiconfiguration molecular mechanics for variational transition state theory with optimized multidimensional tunneling, J PHYS CH A, 105(37), 2001, pp. 8465-8487
RAIL: Reaction-path and variational rate constants using the integrated molecular orbital with harmonic cap method
Authors: Espinosa-Garcia, J Corchado, JC
Citation: J. Espinosa-garcia et Jc. Corchado, RAIL: Reaction-path and variational rate constants using the integrated molecular orbital with harmonic cap method, J CHEM PHYS, 115(7), 2001, pp. 3021-3030
Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system
Authors: Pu, JZ Corchado, JC Truhlar, DG
Citation: Jz. Pu et al., Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system, J CHEM PHYS, 115(13), 2001, pp. 6266-6267
Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions
Authors: Kim, Y Corchado, JC Villa, J Xing, J Truhlar, DG
Citation: Y. Kim et al., Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions, J CHEM PHYS, 112(6), 2000, pp. 2718-2735
Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4 -> HCl+CH3
Authors: Corchado, JC Truhlar, DG Espinosa-Garcia, J
Citation: Jc. Corchado et al., Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for Cl+CH4 -> HCl+CH3, J CHEM PHYS, 112(21), 2000, pp. 9375-9389
Potential energy surface for a seven-atom reaction. Thermal rate constantsand kinetic isotope effects for CH4+OH
Authors: Espinosa-Garcia, J Corchado, JC
Citation: J. Espinosa-garcia et Jc. Corchado, Potential energy surface for a seven-atom reaction. Thermal rate constantsand kinetic isotope effects for CH4+OH, J CHEM PHYS, 112(13), 2000, pp. 5731-5739
Quantum dynamics of hydride transfer in enzyme catalysis
Authors: Alhambra, C Corchado, JC Sanchez, ML Gao, JL Truhlar, DG
Citation: C. Alhambra et al., Quantum dynamics of hydride transfer in enzyme catalysis, J AM CHEM S, 122(34), 2000, pp. 8197-8203
Mapped interpolation scheme for single-point energy corrections in reaction rate calculations and a critical evaluation of dual-level reaction path dynamics methods
Authors: Chuang, YY Corchado, JC Truhlar, DG
Citation: Yy. Chuang et al., Mapped interpolation scheme for single-point energy corrections in reaction rate calculations and a critical evaluation of dual-level reaction path dynamics methods, J PHYS CH A, 103(8), 1999, pp. 1140-1149
Variational transition-state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope effects in the free radical association reaction H+C2H4 -> C2H5
Authors: Villa, J Corchado, JC Gonzalez-Lafont, A Lluch, JM Truhlar, DG
Citation: J. Villa et al., Variational transition-state theory with optimized orientation of the dividing surface and semiclassical tunneling calculations for deuterium and muonium kinetic isotope effects in the free radical association reaction H+C2H4 -> C2H5, J PHYS CH A, 103(26), 1999, pp. 5061-5074
Multi-coefficient correlation method for quantum chemistry
Authors: Fast, PL Corchado, JC Sanchez, ML Truhlar, DG
Citation: Pl. Fast et al., Multi-coefficient correlation method for quantum chemistry, J PHYS CH A, 103(26), 1999, pp. 5129-5136
The Gaussian-2 method with proper dissociation, improved accuracy, and less cost
Authors: Fast, PL Sanchez, ML Corchado, JC Truhlar, DG
Citation: Pl. Fast et al., The Gaussian-2 method with proper dissociation, improved accuracy, and less cost, J CHEM PHYS, 110(24), 1999, pp. 11679-11681
Quantum mechanical dynamical effects in an enzyme-catalyzed proton transfer reaction
Authors: Alhambra, C Gao, JL Corchado, JC Villa, J Truhlar, DG
Citation: C. Alhambra et al., Quantum mechanical dynamical effects in an enzyme-catalyzed proton transfer reaction, J AM CHEM S, 121(10), 1999, pp. 2253-2258
Risultati: 1-12 |