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 | 789 | 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 | 486 | 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 | 440 | 1993 |
Monte Carlo simulation of multicomponent equilibria in a semigrand canonical ensemble DA Kofke, ED Glandt Molecular Physics 64 (6), 1105-1131, 1988 | 304 | 1988 |
On the acceptance probability of replica-exchange Monte Carlo trials DA Kofke The Journal of chemical physics 117 (15), 6911-6914, 2002 | 280 | 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 | 257 | 1997 |
Monte Carlo study of freezing of polydisperse hard spheres PG Bolhuis, DA Kofke Physical Review E 54 (1), 634, 1996 | 253 | 1996 |
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 | 230 | 2003 |
Selection of temperature intervals for parallel-tempering simulations A Kone, DA Kofke The Journal of chemical physics 122 (20), 2005 | 223 | 2005 |
Freezing of polydisperse hard spheres DA Kofke, PG Bolhuis Physical Review E 59 (1), 618, 1999 | 223 | 1999 |
Mayer sampling: Calculation of cluster integrals using free-energy perturbation methods JK Singh, DA Kofke Physical review letters 92 (22), 220601, 2004 | 216 | 2004 |
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 | 178 | 2004 |
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 | 178 | 2001 |
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), 2005 | 167 | 2005 |
Solid-fluid coexistence for inverse-power potentials R Agrawal, DA Kofke Physical review letters 74 (1), 122, 1995 | 166 | 1995 |
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 | 151 | 2003 |
Coexistence diagrams of mixtures by molecular simulation M Mehta, DA Kofke Chemical engineering science 49 (16), 2633-2645, 1994 | 151 | 1994 |
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 | 148 | 1996 |
Solid‐fluid equilibrium: Insights from simple molecular models PA Monson, DA Kofke Advances in Chemical Physics 115, 113-179, 2000 | 128 | 2000 |
Calculation of surface tension via area sampling JR Errington, DA Kofke The Journal of chemical physics 127 (17), 2007 | 127 | 2007 |