David Kofke
David Kofke
Distinguished Professor of Chemical & Biological Engineering, University at Buffalo, SUNY
Verified email at buffalo.edu - Homepage
Cited by
Cited by
Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line
DA Kofke
The Journal of chemical physics 98 (5), 4149-4162, 1993
Thermodynamic and structural properties of model systems at solid-fluid coexistence: I. fcc and bcc soft spheres
R Agrawal, DA Kofke
Molecular physics 85 (1), 23-42, 1995
Gibbs-Duhem integration: a new method for direct evaluation of phase coexistence by molecular simulation
DA Kofke
Molecular Physics 78 (6), 1331-1336, 1993
Monte Carlo simulation of multicomponent equilibria in a semigrand canonical ensemble
DA Kofke, ED Glandt
Molecular Physics 64 (6), 1105-1131, 1988
On the acceptance probability of replica-exchange Monte Carlo trials
DA Kofke
The Journal of chemical physics 117 (15), 6911-6914, 2002
Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation
DA Kofke, PT Cummings
Molecular Physics 92 (6), 973-996, 1997
Monte Carlo study of freezing of polydisperse hard spheres
PG Bolhuis, DA Kofke
Physical Review E 54 (1), 634, 1996
Freezing of polydisperse hard spheres
DA Kofke, PG Bolhuis
Physical Review E 59 (1), 618, 1999
Appropriate methods to combine forward and reverse free-energy perturbation averages
N Lu, JK Singh, DA Kofke
The Journal of Chemical Physics 118 (7), 2977-2984, 2003
Selection of temperature intervals for parallel-tempering simulations
A Kone, DA Kofke
The Journal of chemical physics 122 (20), 206101, 2005
Mayer sampling: Calculation of cluster integrals using free-energy perturbation methods
JK Singh, DA Kofke
Physical review letters 92 (22), 220601, 2004
A strategy for the design and selection of solvents for separation processes.
EA Brignole, S Bottini, R Gani
Fluid Phase Equilibria 29, 125-132, 1986
Accuracy of free-energy perturbation calculations in molecular simulation. I. Modeling
N Lu, DA Kofke
The Journal of Chemical Physics 114 (17), 7303-7311, 2001
Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods
N Lu, DA Kofke, TB Woolf
Journal of computational chemistry 25 (1), 28-40, 2004
Solid-fluid coexistence for inverse-power potentials
R Agrawal, DA Kofke
Physical review letters 74 (1), 122, 1995
Coexistence diagrams of mixtures by molecular simulation
M Mehta, DA Kofke
Chemical engineering science 49 (16), 2633-2645, 1994
Surface tension and vapor–liquid phase coexistence of the square-well fluid
JK Singh, DA Kofke, JR Errington
The Journal of chemical physics 119 (6), 3405-3412, 2003
The isotropic–nematic phase transition in uniaxial hard ellipsoid fluids: Coexistence data and the approach to the Onsager limit
PJ Camp, CP Mason, MP Allen, AA Khare, DA Kofke
The Journal of chemical physics 105 (7), 2837-2849, 1996
Phase-space overlap measures. I. Fail-safe bias detection in free energies calculated by molecular simulation
D Wu, DA Kofke
The Journal of chemical physics 123 (5), 054103, 2005
Solid-fluid equilibrium: Insights from simple molecular models
PA Monson, DA Kofke
Advances in Chemical Physics 115, 113-180, 2000
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