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David Kofke
David Kofke
Distinguished Professor of Chemical & Biological Engineering, University at Buffalo, SUNY
Verified email at buffalo.edu - Homepage
Title
Cited by
Cited by
Year
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
7341993
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
4741995
Gibbs-Duhem integration: a new method for direct evaluation of phase coexistence by molecular simulation
DA Kofke
Molecular Physics 78 (6), 1331-1336, 1993
4281993
Monte Carlo simulation of multicomponent equilibria in a semigrand canonical ensemble
DA Kofke, ED Glandt
Molecular Physics 64 (6), 1105-1131, 1988
2811988
On the acceptance probability of replica-exchange Monte Carlo trials
DA Kofke
The Journal of chemical physics 117 (15), 6911-6914, 2002
2542002
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
2451997
Monte Carlo study of freezing of polydisperse hard spheres
PG Bolhuis, DA Kofke
Physical Review E 54 (1), 634, 1996
2311996
Freezing of polydisperse hard spheres
DA Kofke, PG Bolhuis
Physical Review E 59 (1), 618, 1999
2141999
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
2122003
Selection of temperature intervals for parallel-tempering simulations
A Kone, DA Kofke
The Journal of chemical physics 122 (20), 206101, 2005
1992005
Mayer sampling: Calculation of cluster integrals using free-energy perturbation methods
JK Singh, DA Kofke
Physical review letters 92 (22), 220601, 2004
1892004
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
1662001
Solid-fluid coexistence for inverse-power potentials
R Agrawal, DA Kofke
Physical review letters 74 (1), 122, 1995
1631995
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
1602004
Coexistence diagrams of mixtures by molecular simulation
M Mehta, DA Kofke
Chemical engineering science 49 (16), 2633-2645, 1994
1491994
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
1462005
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
1422003
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
1421996
Solid fluid equilibrium: Insights from simple molecular models
PA Monson, DA Kofke
Advances in Chemical Physics, Volume 115 115, 113-179, 2000
1262000
Calculation of surface tension via area sampling
JR Errington, DA Kofke
The Journal of chemical physics 127 (17), 174709, 2007
1242007
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