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Results: 51-75/100
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
Extrapolation and perturbation schemes for accelerating the convergence ofquantum mechanical free energy calculations via the Fourier path-integral Monte Carlo method
Authors: Mielke, SL Srinivasan, J Truhlar, DG
Citation: Sl. Mielke et al., Extrapolation and perturbation schemes for accelerating the convergence ofquantum mechanical free energy calculations via the Fourier path-integral Monte Carlo method, J CHEM PHYS, 112(20), 2000, pp. 8758-8764
Quantized dynamical bottlenecks and transition state control of the reaction of D with H-2: Effect of varying the total angular momentum
Authors: Chatfield, DC Mielke, SL Allison, TC Truhlar, DG
Citation: Dc. Chatfield et al., Quantized dynamical bottlenecks and transition state control of the reaction of D with H-2: Effect of varying the total angular momentum, J CHEM PHYS, 112(19), 2000, pp. 8387-8408
Two-response-time model based on CM2/INDO/S2 electrostatic potentials for the dielectric polarization component of solvatochromic shifts on vertical excitation energies
Authors: Li, J Cramer, CJ Truhlar, DG
Citation: J. Li et al., Two-response-time model based on CM2/INDO/S2 electrostatic potentials for the dielectric polarization component of solvatochromic shifts on vertical excitation energies, INT J QUANT, 77(1), 2000, pp. 264-280
Prediction of soil sorption coefficients using a universal solvation model
Authors: Winget, P Cramer, CJ Truhlar, DG
Citation: P. Winget et al., Prediction of soil sorption coefficients using a universal solvation model, ENV SCI TEC, 34(22), 2000, pp. 4733-4740
Parallel Fourier Path-integral Monte Carlo calculations of absolute free energies and chemical equilibria
Authors: Srinivasan, J Volobuev, YL Mielke, SL Truhlar, DG
Citation: J. Srinivasan et al., Parallel Fourier Path-integral Monte Carlo calculations of absolute free energies and chemical equilibria, COMP PHYS C, 128(1-2), 2000, pp. 446-464
An MIMD strategy for quantum mechanical reactive scattering calculations
Authors: Volobuev, YL Truhlar, DG
Citation: Yl. Volobuev et Dg. Truhlar, An MIMD strategy for quantum mechanical reactive scattering calculations, COMP PHYS C, 128(1-2), 2000, pp. 465-476
Stabilization methods for quantum mechanical resonance states of four-bodysystems
Authors: Volobuev, YL Truhlar, DG
Citation: Yl. Volobuev et Dg. Truhlar, Stabilization methods for quantum mechanical resonance states of four-bodysystems, COMP PHYS C, 128(1-2), 2000, pp. 516-526
Modern trends in computational physics MTCP 98 - First International Conference on Modern Trends in Computational Physics - Dubna, 15-20 June 1998 - Preface
Authors: Puzynin, IV Morgan, DL Shahbaghyan, RR Truhlar, DG
Citation: Iv. Puzynin et al., Modern trends in computational physics MTCP 98 - First International Conference on Modern Trends in Computational Physics - Dubna, 15-20 June 1998 - Preface, COMP PHYS C, 126(1-2), 2000, pp. XI-XI
On the nonexistence of strictly diabatic molecular electronic bases
Authors: Kendrick, BK Mead, CA Truhlar, DG
Citation: Bk. Kendrick et al., On the nonexistence of strictly diabatic molecular electronic bases, CHEM P LETT, 330(5-6), 2000, pp. 629-632
Convergence of variational calculations of the ground-state energy of HF dimer
Authors: Volobuev, Y Necoechea, WC Truhlar, DG
Citation: Y. Volobuev et al., Convergence of variational calculations of the ground-state energy of HF dimer, CHEM P LETT, 330(3-4), 2000, pp. 471-474
Analysis of the resonance in H+D-2 -> HD (nu '=3)+D
Authors: Allison, TC Friedman, RS Kaufman, DJ Truhlar, DG
Citation: Tc. Allison et al., Analysis of the resonance in H+D-2 -> HD (nu '=3)+D, CHEM P LETT, 327(5-6), 2000, pp. 439-445
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
Extension of the platform of applicability of the SM5.42R universal solvation model
Authors: Li, JB Zhu, TH Hawkins, GD Winget, P Liotard, DA Cramer, CJ Truhlar, DG
Citation: Jb. Li et al., Extension of the platform of applicability of the SM5.42R universal solvation model, THEOR CH AC, 103(1), 1999, pp. 9-63
A universal model for the quantum mechanical calculation of free energies of solvation in non-aqueous solvents (vol 98, pg 85, 1997)
Authors: Giesen, DJ Hawkins, GD Liotard, DA Cramer, CJ Truhlar, DG
Citation: Dj. Giesen et al., A universal model for the quantum mechanical calculation of free energies of solvation in non-aqueous solvents (vol 98, pg 85, 1997), THEOR CH AC, 101(4), 1999, pp. 309-309
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
Geometry optimization with an infinite basis set
Authors: Chuang, YY Truhlar, DG
Citation: Yy. Chuang et Dg. Truhlar, Geometry optimization with an infinite basis set, J PHYS CH A, 103(6), 1999, pp. 651-652
Quantum mechanical and quasiclassical trajectory surface hopping studies of the electronically nonadiabatic predissociation of the (A)over-tilde state of NaH2
Authors: Hack, MD Jasper, AW Volobuev, YL Schwenke, DW Truhlar, DG
Citation: Md. Hack et al., Quantum mechanical and quasiclassical trajectory surface hopping studies of the electronically nonadiabatic predissociation of the (A)over-tilde state of NaH2, J PHYS CH A, 103(32), 1999, pp. 6309-6326
Are semiclassical methods accurate for electronically nonadiabatic transitions between weakly coupled potential energy surfaces?
Authors: Volobuev, YL Hack, MD Truhlar, DG
Citation: Yl. Volobuev et al., Are semiclassical methods accurate for electronically nonadiabatic transitions between weakly coupled potential energy surfaces?, J PHYS CH A, 103(31), 1999, pp. 6225-6233
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
Direct dynamics for free radical kinetics in solution: Solvent effect on the rate constant for the reaction of methanol with atomic hydrogen
Authors: Chuang, YY Radhakrishnan, ML Fast, PL Cramer, CJ Truhlar, DG
Citation: Yy. Chuang et al., Direct dynamics for free radical kinetics in solution: Solvent effect on the rate constant for the reaction of methanol with atomic hydrogen, J PHYS CH A, 103(25), 1999, pp. 4893-4909
Simple approximation of-core-correlation effects on binding energies
Authors: Fast, PL Truhlar, DG
Citation: Pl. Fast et Dg. Truhlar, Simple approximation of-core-correlation effects on binding energies, J PHYS CH A, 103(20), 1999, pp. 3802-3803
Optimized parameters for scaling correlation energy
Authors: Fast, PL Corchado, J Sanchez, ML Truhlar, DG
Citation: Pl. Fast et al., Optimized parameters for scaling correlation energy, J PHYS CH A, 103(17), 1999, pp. 3139-3143
Transition state resonances in the reaction Cl+H-2 -> HCl+H
Authors: Srinivasan, J Allison, TC Schwenke, DW Truhlar, DG
Citation: J. Srinivasan et al., Transition state resonances in the reaction Cl+H-2 -> HCl+H, J PHYS CH A, 103(11), 1999, pp. 1487-1503
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