POLYRATE, version 9.7 JC Corchado, YY Chuang, PL Fast, WP Hu, YP Liu, GC Lynch, ...
University of Minnesota, Minneapolis, 2007
306 2007 Mapped interpolation scheme for single-point energy corrections in reaction rate calculations and a critical evaluation of dual-level reaction path dynamics methods YY Chuang, JC Corchado, DG Truhlar
The Journal of Physical Chemistry A 103 (8), 1140-1149, 1999
290 1999 The incorporation of quantum effects in enzyme kinetics modeling DG Truhlar, J Gao, C Alhambra, M Garcia-Viloca, J Corchado, ...
Accounts of Chemical Research 35 (6), 341-349, 2002
272 2002 Optimized parameters for scaling correlation energy PL Fast, J Corchado, ML Sanchez, DG Truhlar
The Journal of Physical Chemistry A 103 (17), 3139-3143, 1999
246 1999 Canonical variational theory for enzyme kinetics with the protein mean force and multidimensional quantum mechanical tunneling dynamics. Theory and application to liver alcohol … C Alhambra, J Corchado, ML Sánchez, M Garcia-Viloca, J Gao, ...
The Journal of Physical Chemistry B 105 (45), 11326-11340, 2001
222 2001 Quantum dynamics of hydride transfer in enzyme catalysis C Alhambra, JC Corchado, ML Sanchez, J Gao, DG Truhlar
Journal of the American Chemical Society 122 (34), 8197-8203, 2000
216 2000 Multiconfiguration molecular mechanics algorithm for potential energy surfaces of chemical reactions Y Kim, JC Corchado, J Villa, J Xing, DG Truhlar
The Journal of Chemical Physics 112 (6), 2718-2735, 2000
191 2000 Gaussrate, version 2009-A J Zheng, S Zhang, JC Corchado, YY Chuang, EL Coitino, BA Ellingson, ...
University of Minnesota: Minneapolis, MN, 2010
178 2010 Potential energy surface, thermal, and state-selected rate coefficients, and kinetic isotope effects for JC Corchado, DG Truhlar, J Espinosa-Garcıa
The Journal of Chemical Physics 112 (21), 9375-9389, 2000
176 2000 Quantum mechanical dynamical effects in an enzyme-catalyzed proton transfer reaction C Alhambra, J Gao, JC Corchado, J Villa, DG Truhlar
Journal of the American Chemical Society 121 (10), 2253-2258, 1999
172 1999 Interpolated variational transition-state theory by mapping JC Corchado, EL Coitino, YY Chuang, PL Fast, DG Truhlar
The Journal of Physical Chemistry A 102 (14), 2424-2438, 1998
166 1998 Dual-Level Reaction-Path Dynamics (the///Approach to VTST with Semiclassical Tunneling). Application to OH+ NH3. fwdarw. H2O+ NH2 JC Corchado, J Espinosa-Garcia, WP Hu, I Rossi, DG Truhlar
The Journal of Physical Chemistry 99 (2), 687-694, 1995
165 1995 Multi-coefficient correlation method for quantum chemistry PL Fast, JC Corchado, ML Sánchez, DG Truhlar
The Journal of Physical Chemistry A 103 (26), 5129-5136, 1999
153 1999 Ensemble‐averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed‐phase reactions DG Truhlar, J Gao, M Garcia‐Viloca, C Alhambra, J Corchado, ...
International journal of quantum chemistry 100 (6), 1136-1152, 2004
146 2004 Polyrate-version 8.2 YY Chuang, JC Corchado, PL Fast, J Villa, EL Coitino, WP Hu, YP Liu, ...
University of Minnesota, Minneapolis, 1999
131 1999 Polyrate-version 2017-C J Zheng, JL Bao, R Meana-Pañeda, S Zhang, BJ Lynch, JC Corchado, ...
University of Minnesota, Minneapolis, MN, 2017
130 2017 Dual-Level Direct Dynamics Calculations of the Reaction Rates for a Jahn−Teller Reaction: Hydrogen Abstraction from CH4 or CD4 by O(3 P) JC Corchado, J Espinosa-García, O Roberto-Neto, YY Chuang, ...
The Journal of Physical Chemistry A 102 (25), 4899-4910, 1998
129 1998 Polyrate J Zheng, S Zhang, BJ Lynch, JC Corchado, YY Chuang, PL Fast, WP Hu, ...
University of Minnesota, Minneapolis, 2010
120 2010 Molecular mechanics for chemical reactions: a standard strategy for using multiconfiguration molecular mechanics for variational transition state theory with optimized … TV Albu, JC Corchado, DG Truhlar
The Journal of Physical Chemistry A 105 (37), 8465-8487, 2001
118 2001 Analytical potential energy surface for the NH3 +H↔NH2 +H2 reaction: Application of variational transition-state theory and analysis of the equilibrium constants … JC Corchado, J Espinosa-Garcıa
The Journal of chemical physics 106 (10), 4013-4021, 1997
103 1997