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Results: 1-25/100
Authors:
Alhambra, C
Corchado, J
Sanchez, ML
Garcia-Viloca, M
Gao, J
Truhlar, DG
Citation: C. Alhambra et al., Canonical variational theory for enzyme kinetics with the protein mean force and multidimensional quantum mechanical tunneling dynamics. Theory and application to liver alcohol dehydrogenase, J PHYS CH B, 105(45), 2001, pp. 11326-11340
Authors:
Schenter, GK
Garrett, BC
Truhlar, DG
Citation: Gk. Schenter et al., The role of collective solvent coordinates and nonequilibrium solvation incharge-transfer reactions, J PHYS CH B, 105(40), 2001, pp. 9672-9685
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
Authors:
Fast, PL
Schultz, NE
Truhlar, DG
Citation: Pl. Fast et al., Multi-coefficient correlation method: Comparison of specific-range reaction parameters to general parameters for CnHxOy compounds, J PHYS CH A, 105(16), 2001, pp. 4143-4149
Authors:
Lynch, BJ
Truhlar, DG
Citation: Bj. Lynch et Dg. Truhlar, How well can hybrid density functional methods predict transition state geometries and barrier heights?, J PHYS CH A, 105(13), 2001, pp. 2936-2941
Authors:
Bowman, JM
Kaye, JA
Schatz, GC
Truhlar, DG
Citation: Jm. Bowman et al., Tribute to Aron Kuppermann, J PHYS CH A, 105(11), 2001, pp. 2127-2128
Authors:
Skokov, S
Zou, SL
Bowman, JM
Allison, TC
Truhlar, DG
Lin, YJ
Ramachandran, B
Garrett, BC
Lynch, BJ
Citation: S. Skokov et al., Thermal and state-selected rate coefficients for the O(P-3)+HCl reaction and new calculations of the barrier height and width, J PHYS CH A, 105(11), 2001, pp. 2298-2307
Authors:
Truhlar, DG
Kohen, A
Citation: Dg. Truhlar et A. Kohen, Convex Arrhenius plots and their interpretation, P NAS US, 98(3), 2001, pp. 848-851
Authors:
Jasper, AW
Hack, MD
Truhlar, DG
Citation: Aw. Jasper et al., The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations, J CHEM PHYS, 115(4), 2001, pp. 1804-1816
Authors:
Hack, MD
Wensmann, AM
Truhlar, DG
Ben-Nun, M
Martinez, TJ
Citation: Md. Hack et al., Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics, J CHEM PHYS, 115(3), 2001, pp. 1172-1186
Authors:
Nakamura, H
Truhlar, DG
Citation: H. Nakamura et Dg. Truhlar, The direct calculation of diabatic states based on configurational uniformity, J CHEM PHYS, 115(22), 2001, pp. 10353-10372
Authors:
Mielke, SL
Truhlar, DG
Citation: Sl. Mielke et Dg. Truhlar, Displaced-points path integral method for including quantum effects in theMonte Carlo evaluation of free energies, J CHEM PHYS, 115(2), 2001, pp. 652-662
Authors:
McRae, RP
Schenter, GK
Garrett, BC
Svetlicic, Z
Truhlar, DG
Citation: Rp. Mcrae et al., Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent, J CHEM PHYS, 115(18), 2001, pp. 8460-8480
Authors:
Jasper, AW
Hack, MD
Chakraborty, A
Truhlar, DG
Piecuch, P
Citation: Aw. Jasper et al., Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study, J CHEM PHYS, 115(17), 2001, pp. 7945-7952
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
Authors:
Hack, MD
Truhlar, DG
Citation: Md. Hack et Dg. Truhlar, Electronically nonadiabatic trajectories: Continuous surface switching II, J CHEM PHYS, 114(7), 2001, pp. 2894-2902
Authors:
Fernandez-Ramos, A
Truhlar, DG
Citation: A. Fernandez-ramos et Dg. Truhlar, Improved algorithm for corner-cutting tunneling calculations, J CHEM PHYS, 114(4), 2001, pp. 1491-1496
Authors:
Garcia-Viloca, M
Alhambra, C
Truhlar, DG
Gao, J
Citation: M. Garcia-viloca et al., Inclusion of quantum-mechanical vibrational energy in reactive potentials of mean force, J CHEM PHYS, 114(22), 2001, pp. 9953-9958
Authors:
Hack, MD
Truhlar, DG
Citation: Md. Hack et Dg. Truhlar, A natural decay of mixing algorithm for non-Born-Oppenheimer trajectories, J CHEM PHYS, 114(21), 2001, pp. 9305-9314
Authors:
Mielke, SL
Truhlar, DG
Citation: Sl. Mielke et Dg. Truhlar, A new Fourier path integral method, a more general scheme for extrapolation, and comparison of eight path integral methods for the quantum mechanicalcalculation of free energies, J CHEM PHYS, 114(2), 2001, pp. 621-630
Authors:
Alhambra, C
Sanchez, ML
Corchado, J
Gao, JL
Truhlar, DG
Citation: C. Alhambra et al., Quantum mechanical tunneling in methylamine dehydrogenase, CHEM P LETT, 347(4-6), 2001, pp. 512-518
Authors:
Patterson, EV
Cramer, CJ
Truhlar, DG
Citation: Ev. Patterson et al., Reductive dechlorination of hexachloroethane in the environment: Mechanistic studies via computational electrochemistry, J AM CHEM S, 123(9), 2001, pp. 2025-2031
Quantum mechanical dynamics of hydride transfer in polycyclic hydroxy ketones in the condensed phase
Authors:
Nicoll, RM
Hillier, IH
Truhlar, DG
Citation: Rm. Nicoll et al., Quantum mechanical dynamics of hydride transfer in polycyclic hydroxy ketones in the condensed phase, J AM CHEM S, 123(7), 2001, pp. 1459-1463
Authors:
Sicinska, D
Truhlar, DG
Paneth, P
Citation: D. Sicinska et al., Solvent-dependent transition states for decarboxylations, J AM CHEM S, 123(31), 2001, pp. 7683-7686
Authors:
Truhlar, DG
McKoy, V
Citation: Dg. Truhlar et V. Mckoy, Computational chemistry, COMPUT SC E, 2(6), 2000, pp. 19-21