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Results: 1-9 |
Results: 9
A systematic study of the reactions of OH- with chlorinated methanes. 1. Benchmark studies of the gas-phase reactions
Authors: Borisov, YA Arcia, EE Mielke, SL Garrett, BC Dunning, TH
Citation: Ya. Borisov et al., A systematic study of the reactions of OH- with chlorinated methanes. 1. Benchmark studies of the gas-phase reactions, J PHYS CH A, 105(32), 2001, pp. 7724-7736
Displaced-points path integral method for including quantum effects in theMonte Carlo evaluation of free energies
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
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
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
Dynamics of the Cl+H-2/D-2 reaction: a comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations
Authors: Alagia, M Balucani, N Cartechini, L Casavecchia, P Volpi, GG Aoiz, FJ Banares, L Allison, TC Mielke, SL Truhlar, DG
Citation: M. Alagia et al., Dynamics of the Cl+H-2/D-2 reaction: a comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical calculations, PCCP PHYS C, 2(4), 2000, pp. 599-612
Intensity correlations in cavity QED - art. no. 053821
Authors: Foster, GT Mielke, SL Orozco, LA
Citation: Gt. Foster et al., Intensity correlations in cavity QED - art. no. 053821, PHYS REV A, 6105(5), 2000, pp. 3821
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
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
The utility of many-body decompositions for the accurate basis set extrapolation of ab initio data
Authors: Mielke, SL Garrett, BC Peterson, KA
Citation: Sl. Mielke et al., The utility of many-body decompositions for the accurate basis set extrapolation of ab initio data, J CHEM PHYS, 111(9), 1999, pp. 3806-3811
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