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Results: 1-10 |
Results: 10
Approach to ergodicity in Monte Carlo simulations
Authors: Neirotti, JP Freeman, DL Doll, JD
Citation: Jp. Neirotti et al., Approach to ergodicity in Monte Carlo simulations, PHYS REV E, 62(5), 2000, pp. 7445-7461
Self-adaptive quadrature and numerical path integration
Authors: Sabo, D Doll, JD Freeman, DL
Citation: D. Sabo et al., Self-adaptive quadrature and numerical path integration, J CHEM PHYS, 113(7), 2000, pp. 2522-2529
Energetics of hydrogen chemisorbed on Cu(110): A first principles calculations study
Authors: Bae, CS Freeman, DL Doll, JD Kresse, G Hafner, J
Citation: Cs. Bae et al., Energetics of hydrogen chemisorbed on Cu(110): A first principles calculations study, J CHEM PHYS, 113(16), 2000, pp. 6926-6932
A heat capacity estimator for Fourier path integral simulations
Authors: Neirotti, JP Freeman, DL Doll, JD
Citation: Jp. Neirotti et al., A heat capacity estimator for Fourier path integral simulations, J CHEM PHYS, 112(9), 2000, pp. 3990-3996
Phase changes in 38-atom Lennard-Jones clusters. I. A parallel tempering study in the canonical ensemble
Authors: Neirotti, JP Calvo, F Freeman, DL Doll, JD
Citation: Jp. Neirotti et al., Phase changes in 38-atom Lennard-Jones clusters. I. A parallel tempering study in the canonical ensemble, J CHEM PHYS, 112(23), 2000, pp. 10340-10349
Phase changes in 38-atom Lennard-Jones clusters. II. A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical ensembles
Authors: Calvo, F Neirotti, JP Freeman, DL Doll, JD
Citation: F. Calvo et al., Phase changes in 38-atom Lennard-Jones clusters. II. A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical ensembles, J CHEM PHYS, 112(23), 2000, pp. 10350-10357
A simple method for calculating quantum effects on the temperature dependence of bimolecular reaction rates: Application to H-2+H -> H+H-2 and CH4+H -> CH3+H-2
Authors: Goodson, DZ Roelse, DW Chiang, WT Valone, SM Doll, JD
Citation: Dz. Goodson et al., A simple method for calculating quantum effects on the temperature dependence of bimolecular reaction rates: Application to H-2+H -> H+H-2 and CH4+H -> CH3+H-2, J AM CHEM S, 122(38), 2000, pp. 9189-9195
Dimensional strategies and the minimization problem: Barrier-avoiding algorithms
Authors: Faken, DB Voter, AF Freeman, DL Doll, JD
Citation: Db. Faken et al., Dimensional strategies and the minimization problem: Barrier-avoiding algorithms, J PHYS CH A, 103(47), 1999, pp. 9521-9526
Comment on "A comparison of the efficiency of Fourier- and discrete time-path integral Monte Carlo" [J. Chem. Phys. 109, 2123 (1998)]
Authors: Doll, JD Freeman, DL
Citation: Jd. Doll et Dl. Freeman, Comment on "A comparison of the efficiency of Fourier- and discrete time-path integral Monte Carlo" [J. Chem. Phys. 109, 2123 (1998)], J CHEM PHYS, 111(16), 1999, pp. 7685-7686
Asymptotic convergence rates of Fourier path integral methods
Authors: Eleftheriou, M Doll, JD Curotto, E Freeman, DL
Citation: M. Eleftheriou et al., Asymptotic convergence rates of Fourier path integral methods, J CHEM PHYS, 110(14), 1999, pp. 6657-6672
Risultati: 1-10 |