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David A. Kofke - Publications

Affiliations: 
Chemical and Biological Engineering State University of New York, Buffalo, Buffalo, NY, United States 
Area:
Materials Science Engineering, Chemical Engineering, Condensed Matter Physics
Website:
https://engineering.buffalo.edu/home/research/faculty/profiles.host.html/content/shared/engineering/chemical-biological/profiles/faculty/kofke-david-a.html
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Year Citation  Score
2021 Bansal A, Schultz AJ, Kofke DA. Evaluation of Osmotic Virial Coefficients via Restricted Gibbs Ensemble Simulations, with Support from Gas-Phase Mixture Coefficients. The Journal of Physical Chemistry. B. PMID 34165311 DOI: 10.1021/acs.jpcb.1c02100  0.325
2021 Moustafa SG, Purohit A, Schultz AJ, Kofke DA. pyHMA: A VASP post-processor for precise measurement of crystalline anharmonic properties using harmonically mapped averaging Computer Physics Communications. 258: 107554. DOI: 10.1016/J.Cpc.2020.107554  0.814
2020 Schultz AJ, Kofke DA. Erratum: "Comprehensive high-precision high-accuracy equation of state and coexistence properties for classical Lennard-Jones crystals and low-temperature fluid phases" [J. Chem. Phys. 149, 204508 (2018)]. The Journal of Chemical Physics. 153: 059901. PMID 32770918 DOI: 10.1063/5.0021283  0.356
2020 Wheatley RJ, Schultz AJ, Do H, Gokul N, Kofke DA. Cluster integrals and virial coefficients for realistic molecular models. Physical Review. E. 101: 051301. PMID 32575236 DOI: 10.1103/Physreve.101.051301  0.359
2020 Purohit A, Schultz AJ, Kofke DA. Implementation of harmonically mapped averaging in LAMMPS, and effect of potential truncation on anharmonic properties. The Journal of Chemical Physics. 152: 014107. PMID 31914768 DOI: 10.1063/1.5129942  0.434
2020 Schultz AJ, Kofke DA. Identifying and estimating bias in overlap-sampling free-energy calculations Molecular Simulation. 1-11. DOI: 10.1080/08927022.2020.1758695  0.394
2019 Messerly RA, Gokul N, Schultz AJ, Kofke DA, Harvey AH. Molecular Calculation of the Critical Parameters of Classical Helium. Journal of Chemical and Engineering Data. 65. PMID 33041367 DOI: 10.1021/Acs.Jced.9B00443  0.404
2019 Elliott JR, Schultz AJ, Kofke DA. Combined temperature and density series for fluid-phase properties. II. Lennard-Jones spheres. The Journal of Chemical Physics. 151: 204501. PMID 31779334 DOI: 10.1063/1.5126281  0.411
2019 Trokhymchuk A, Schultz AJ, Kofke DA. Alternative ensemble averages in molecular dynamics simulation of hard spheres Molecular Physics. 117: 3734-3753. DOI: 10.1080/00268976.2019.1664779  0.384
2019 Schultz AJ, Kofke DA. Virial Coefficients of Helium-4 from Ab Initio-Based Molecular Models Journal of Chemical & Engineering Data. 64: 3742-3754. DOI: 10.1021/Acs.Jced.9B00183  0.336
2019 Schultz AJ, Kofke DA. Alternatives to conventional ensemble averages for thermodynamic properties Current Opinion in Chemical Engineering. 23: 70-76. DOI: 10.1016/J.Coche.2019.02.002  0.404
2018 Schultz AJ, Kofke DA. Comprehensive high-precision high-accuracy equation of state and coexistence properties for classical Lennard-Jones crystals and low-temperature fluid phases. The Journal of Chemical Physics. 149: 204508. PMID 30501268 DOI: 10.1063/1.5053714  0.416
2018 Moustafa SG, Schultz AJ, Kofke DA. Effects of thermostatting in molecular dynamics on anharmonic properties of crystals: Application to fcc Al at high pressure and temperature. The Journal of Chemical Physics. 149: 124109. PMID 30278666 DOI: 10.1063/1.5043614  0.824
2018 Schultz AJ, Moustafa SG, Kofke DA. No system-size anomalies in entropy of bcc iron at Earth's inner-core conditions. Scientific Reports. 8: 7295. PMID 29740025 DOI: 10.1038/S41598-018-25419-3  0.798
2018 Purohit A, Schultz AJ, Moustafa SG, Errington JR, Kofke DA. Free energy and concentration of crystalline vacancies by molecular simulation Molecular Physics. 116: 3027-3041. DOI: 10.1080/00268976.2018.1481542  0.801
2018 Lin W, Schultz AJ, Kofke DA. Electric-field mapped averaging for the dielectric constant Fluid Phase Equilibria. 470: 17-24. DOI: 10.1016/J.Fluid.2018.01.036  0.344
2017 Irrgang ME, Engel M, Schultz AJ, Kofke DA, Glotzer SC. Virial coefficients and equations of state for hard-polyhedron fluids. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28915732 DOI: 10.1021/Acs.Langmuir.7B02384  0.384
2017 Moustafa SG, Schultz AJ, Zurek E, Kofke DA. Accurate and precise ab initio anharmonic free-energy calculations for metallic crystals: Application to hcp Fe at high temperature and pressure Physical Review B. 96. DOI: 10.1103/Physrevb.96.014117  0.785
2017 Yang S, Schultz AJ, Kofke DA. Evaluation of second and third dielectric virial coefficients for non-polarisable molecular models Molecular Physics. 115: 991-1003. DOI: 10.1080/00268976.2017.1301585  0.396
2017 Subramanian R, Schultz AJ, Kofke DA. Quantum virial coefficients of molecular nitrogen Molecular Physics. 115: 869-878. DOI: 10.1080/00268976.2017.1290842  0.805
2017 Subramanian R, Schultz AJ, Kofke DA. Direct orientation sampling of diatomic molecules for path integral Monte Carlo calculation of fully quantum virial coefficients Journal of Chemical Physics. 146: 94105. DOI: 10.1063/1.4977597  0.79
2016 Moustafa SG, Schultz AJ, Kofke DA. Harmonically assisted methods for computing the free energy of classical crystals by molecular simulation: A comparative study. Journal of Chemical Theory and Computation. PMID 28030771 DOI: 10.1021/Acs.Jctc.6B01082  0.799
2016 Do H, Feng C, Schultz AJ, Kofke DA, Wheatley RJ. Calculation of high-order virial coefficients for the square-well potential. Physical Review. E. 94: 013301. PMID 27575230 DOI: 10.1103/Physreve.94.013301  0.363
2016 Schultz AJ, Moustafa SG, Lin W, Weinstein SJ, Kofke DA. Reformulation of Ensemble Averages via Coordinate Mapping. Journal of Chemical Theory and Computation. PMID 26950263 DOI: 10.1021/Acs.Jctc.6B00018  0.814
2016 Yang S, Schultz AJ, Kofke DA. Thermodynamic Properties of Supercritical CO2/CH4 Mixtures from the Virial Equation of State Journal of Chemical & Engineering Data. 61: 4296-4312. DOI: 10.1021/Acs.Jced.6B00702  0.384
2016 Kofke DA, Siepmann JI, Chirico RD, Kroon M, Mathias PM, Sadowski G, Wu J, Brennecke JF. Editorial: Molecular Modeling and Simulation in JCED Journal of Chemical and Engineering Data. 61: 1-2. DOI: 10.1021/Acs.Jced.5B01054  0.354
2016 Schultz AJ, Kofke DA. Vapor-phase metastability and condensation via the virial equation of state with extrapolated coefficients Fluid Phase Equilibria. 409: 12-18. DOI: 10.1016/J.Fluid.2015.09.016  0.425
2015 Moustafa SG, Schultz AJ, Kofke DA. Very fast averaging of thermal properties of crystals by molecular simulation. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 92: 043303. PMID 26565360 DOI: 10.1103/Physreve.92.043303  0.817
2015 Elliott JR, Schultz AJ, Kofke DA. Combined temperature and density series for fluid-phase properties. I. Square-well spheres. The Journal of Chemical Physics. 143: 114110. PMID 26395690 DOI: 10.1063/1.4930268  0.3
2015 Barlow NS, Schultz AJ, Weinstein SJ, Kofke DA. Communication: Analytic continuation of the virial series through the critical point using parametric approximants. The Journal of Chemical Physics. 143: 071103. PMID 26298108 DOI: 10.1063/1.4929392  0.34
2015 Feng C, Schultz AJ, Chaudhary V, Kofke DA. Eighth to sixteenth virial coefficients of the Lennard-Jones model. The Journal of Chemical Physics. 143: 044504. PMID 26233142 DOI: 10.1063/1.4927339  0.3
2015 Yang JH, Schultz AJ, Errington JR, Kofke DA. The rate of convergence of the virial series in confined systems Molecular Physics. 113: 1179-1189. DOI: 10.1080/00268976.2014.999840  0.721
2015 Moustafa SG, Schultz AJ, Kofke DA. Effects of finite size and proton disorder on lattice-dynamics estimates of the free energy of clathrate hydrates Industrial and Engineering Chemistry Research. 54: 4487-4496. DOI: 10.1021/Ie504008H  0.806
2015 Schultz AJ, Kofke DA, Harvey AH. Molecular-based virial coefficients of CO2-H2O mixtures Aiche Journal. 61: 3029-3037. DOI: 10.1002/Aic.14880  0.378
2014 Schultz AJ, Kofke DA. Quantifying Computational Effort Required for Stochastic Averages. Journal of Chemical Theory and Computation. 10: 5229-34. PMID 26583206 DOI: 10.1021/Ct500792X  0.328
2014 Schultz AJ, Kofke DA. Fifth to eleventh virial coefficients of hard spheres. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 90: 023301. PMID 25215845 DOI: 10.1103/Physreve.90.023301  0.359
2014 Yang S, Schultz AJ, Kofke DA, Harvey AH. Interpreting gas-saturation vapor-pressure measurements using virial coefficients derived from molecular models Journal of Chemical and Engineering Data. 59: 3183-3192. DOI: 10.1021/Je500245F  0.305
2014 Barlow NS, Schultz AJ, Kofke DA, Weinstein SJ. Critical isotherms from virial series using asymptotically consistent approximants Aiche Journal. 60: 3336-3349. DOI: 10.1002/Aic.14531  0.387
2013 Moustafa SG, Schultz AJ, Kofke DA. A comparative study of methods to compute the free energy of an ordered assembly by molecular simulation. The Journal of Chemical Physics. 139: 084105. PMID 24006972 DOI: 10.1063/1.4818990  0.81
2013 Yang JH, Schultz AJ, Errington JR, Kofke DA. Calculation of inhomogeneous-fluid cluster expansions with application to the hard-sphere∕hard-wall system. The Journal of Chemical Physics. 138: 134706. PMID 23574251 DOI: 10.1063/1.4798456  0.713
2013 Schultz AJ, Barlow NS, Chaudhary V, Kofke DA. Mayer Sampling Monte Carlo calculation of virial coefficients on graphics processors Molecular Physics. 111: 535-543. DOI: 10.1080/00268976.2012.730642  0.363
2013 Moustafa SG, Schultz AJ, Kofke DA. A comparative study of methods to compute the free energy of an ordered assembly by molecular simulation Journal of Chemical Physics. 139. DOI: 10.1063/1.4818990  0.8
2013 Yang JH, Schultz AJ, Errington JR, Kofke DA. Calculation of inhomogeneous-fluid cluster expansions with application to the hard-spherehard-wall system Journal of Chemical Physics. 138. DOI: 10.1063/1.4798456  0.634
2013 Kim HM, Schultz AJ, Kofke DA. Second through fifth virial coefficients for model methane-ethane mixtures Fluid Phase Equilibria. 351: 69-73. DOI: 10.1016/J.Fluid.2012.10.014  0.565
2012 Barlow NS, Schultz AJ, Weinstein SJ, Kofke DA. An asymptotically consistent approximant method with application to soft- and hard-sphere fluids. The Journal of Chemical Physics. 137: 204102. PMID 23205976 DOI: 10.1063/1.4767065  0.389
2012 Shaul KR, Schultz AJ, Kofke DA. Path-integral Mayer-sampling calculations of the quantum Boltzmann contribution to virial coefficients of helium-4. The Journal of Chemical Physics. 137: 184101. PMID 23163358 DOI: 10.1063/1.4764857  0.77
2012 Kim HM, Schultz AJ, Kofke DA. Virial equation of state of water based on Wertheim's association theory. The Journal of Physical Chemistry. B. 116: 14078-88. PMID 23148680 DOI: 10.1021/Jp3067475  0.562
2012 Basaran C, Sellers MS, Schultz AJ, Kofke DA, Lee Y. Solder joint grain boundary structure and diffusivity via molecular dynamics simulations Intersociety Conference On Thermal and Thermomechanical Phenomena in Electronic Systems, Itherm. 514-517. DOI: 10.1109/ITHERM.2012.6231473  0.721
2012 Kim HM, Schultz AJ, Kofke DA. Virial equation of state of water based on Wertheim's association theory Journal of Physical Chemistry B. 116: 14078-14088. DOI: 10.1021/jp3067475  0.418
2012 Shaul KRS, Schultz AJ, Kofke DA, Moldover MR. Semiclassical fifth virial coefficients for improved ab initio helium-4 standards Chemical Physics Letters. 531: 11-17. DOI: 10.1016/J.Cplett.2012.02.013  0.308
2011 Schultz AJ, Kofke DA. Algorithm for constant-pressure Monte Carlo simulation of crystalline solids. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 84: 046712. PMID 22181312 DOI: 10.1103/Physreve.84.046712  0.395
2011 Shaul KRS, Schultz AJ, Kofke DA. Mayer-sampling Monte Carlo calculations of uniquely flexible contributions to virial coefficients Journal of Chemical Physics. 135. PMID 21974506 DOI: 10.1063/1.3635773  0.404
2011 Tan TB, Schultz AJ, Kofke DA. Efficient calculation of α- and β-nitrogen free energies and coexistence conditions via overlap sampling with targeted perturbation. The Journal of Chemical Physics. 135: 044125. PMID 21806108 DOI: 10.1063/1.3615941  0.706
2011 Sellers MS, Schultz AJ, Basaran C, Kofke DA. βSn grain boundary structure and self-diffusivity via molecular dynamics simulation Proceedings of the 2011 - Grand Challenges in Modeling and Simulation Conference, Gcms 2011. 321-332. DOI: 10.1103/Physrevb.81.134111  0.779
2011 Shaul KRS, Schultz AJ, Perera A, Kofke DA. Integral-equation theories and mayer-sampling monte carlo: A tandem approach for computing virial coefficients of simple fluids Molecular Physics. 109: 2395-2406. DOI: 10.1080/00268976.2011.615764  0.353
2011 Tan TB, Schultz AJ, Kofke DA. Virial coefficients, equation of state, and solid-fluid coexistence for the soft sphere model Molecular Physics. 109: 123-132. DOI: 10.1080/00268976.2010.520041  0.71
2011 Tan TB, Schultz AJ, Kofke DA. Efficient calculation of α- And β-nitrogen free energies and coexistence conditions via overlap sampling with targeted perturbation Journal of Chemical Physics. 135. DOI: 10.1063/1.3615941  0.642
2011 Sellers MS, Schultz AJ, Basaran C, Kofke DA. Effect of Cu and Ag solute segregation on βsn grain boundary diffusivity Journal of Applied Physics. 110. DOI: 10.1063/1.3606421  0.771
2011 Sellers MS, Schultz AJ, Kofke DA, Basaran C. Solute Effects on β-Sn Grain Boundary Energy and Shear Stress Journal of Nanomechanics and Micromechanics. 1: 41-50. DOI: 10.1061/(Asce)Nm.2153-5477.0000028  0.771
2010 Tan TB, Schultz AJ, Kofke DA. Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation. The Journal of Chemical Physics. 133: 134104. PMID 20942520 DOI: 10.1063/1.3483899  0.713
2010 Schultz AJ, Kofke DA. Virial coefficients of model alkanes Journal of Chemical Physics. 133. PMID 20849158 DOI: 10.1063/1.3486085  0.38
2010 Kim HM, Schultz AJ, Kofke DA. Molecular based modeling of associating fluids via calculation of Wertheim cluster integrals. The Journal of Physical Chemistry. B. 114: 11515-24. PMID 20704286 DOI: 10.1021/Jp103573K  0.579
2010 Tan TB, Schultz AJ, Kofke DA. Suitability of umbrella- and overlap-sampling methods for calculation of solid-phase free energies by molecular simulation Journal of Chemical Physics. 132. PMID 20528014 DOI: 10.1063/1.3432255  0.739
2010 Shaul KRS, Schultz AJ, Kofke DA. The effect of truncation and shift on virial coefficients of Lennard-Jones potentials Collection of Czechoslovak Chemical Communications. 75: 447-462. DOI: 10.1135/Cccc2009113  0.396
2010 Shaul KRS, Schultz AJ, Kofke DA. Mayer-sampling Monte Carlo calculations of methanol virial coefficients Molecular Simulation. 36: 1282-1288. DOI: 10.1080/08927021003699781  0.413
2010 Tan TB, Schultz AJ, Kofke DA. Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation Journal of Chemical Physics. 133. DOI: 10.1063/1.3483899  0.682
2010 Kim HM, Schultz AJ, Kofke DA. Molecular based modeling of associating fluids via calculation of wertheim cluster integrals Journal of Physical Chemistry B. 114: 11515-11524. DOI: 10.1021/jp103573k  0.468
2010 Schultz AJ, Shaul KRS, Yang S, Kofke DA. Modeling solubility in supercritical fluids via the virial equation of state Journal of Supercritical Fluids. 55: 479-484. DOI: 10.1016/J.Supflu.2010.10.042  0.411
2010 Sellers MS, Schultz AJ, Basaran C, Kofke DA. Atomistic modeling of β-Sn surface energies and adatom diffusivity Applied Surface Science. 256: 4402-4407. DOI: 10.1016/J.Apsusc.2010.02.038  0.794
2009 Li S, Sellers MS, Basaran C, Schultz AJ, Kofke DA. Lattice strain due to an atomic vacancy. International Journal of Molecular Sciences. 10: 2798-808. PMID 19582230 DOI: 10.3390/Ijms10062798  0.769
2009 Schultz AJ, Kofke DA. Virial coefficients of Lennard-Jones mixtures. The Journal of Chemical Physics. 130: 224104. PMID 19530759 DOI: 10.1063/1.3148379  0.37
2009 Benjamin KM, Schultz AJ, Kofke DA. Fourth and fifth virial coefficients of polarizable water. The Journal of Physical Chemistry. B. 113: 7810-5. PMID 19435333 DOI: 10.1021/Jp901232M  0.38
2009 Schultz AJ, Kofke DA. Sixth, seventh and eighth virial coefficients of the Lennard-Jones model Molecular Physics. 107: 2309-2318. DOI: 10.1080/00268970903267053  0.375
2009 Schultz AJ, Kofke DA. Interpolation of virial coefficients Molecular Physics. 107: 1431-1436. DOI: 10.1080/00268970902922633  0.336
2007 Errington JR, Kofke DA. Calculation of surface tension via area sampling. The Journal of Chemical Physics. 127: 174709. PMID 17994844 DOI: 10.1063/1.2795698  0.646
2007 Benjamin KM, Singh JK, Schultz AJ, Kofke DA. Higher-order virial coefficients of water models. The Journal of Physical Chemistry. B. 111: 11463-73. PMID 17850128 DOI: 10.1021/Jp0710685  0.575
2007 Benjamin KM, Schultz AJ, Kofke DA. Virial coefficients of polarizable water: Applications to thermodynamic properties and molecular clustering Journal of Physical Chemistry C. 111: 16021-16027. DOI: 10.1021/Jp0743166  0.382
2006 Kofke DA. On the sampling requirements for exponential-work free-energy calculations Molecular Physics. 104: 3701-3708. DOI: 10.1080/00268970601074421  0.351
2006 Wierzchowski SJ, Fang ZH, Kofke DA, Tilson JL. Three-body effects in hydrogen fluoride: Survey of potential energy surfaces Molecular Physics. 104: 503-513. DOI: 10.1080/00268970500424321  0.784
2006 Benjamin KM, Schultz AJ, Kofke DA. Gas-phase molecular clustering of TIP4P and SPC/E water models from higher-order virial coefficients Industrial and Engineering Chemistry Research. 45: 5566-5573. DOI: 10.1021/Ie051160S  0.352
2005 Wu D, Kofke DA. Phase-space overlap measures. II. Design and implementation of staging methods for free-energy calculations. The Journal of Chemical Physics. 123: 084109. PMID 16164284 DOI: 10.1063/1.2011391  0.419
2005 Wu D, Kofke DA. Phase-space overlap measures. I. Fail-safe bias detection in free energies calculated by molecular simulation. The Journal of Chemical Physics. 123: 054103. PMID 16108627 DOI: 10.1063/1.1992483  0.431
2005 Kone A, Kofke DA. Selection of temperature intervals for parallel-tempering simulations. The Journal of Chemical Physics. 122: 206101. PMID 15945778 DOI: 10.1063/1.1917749  0.346
2005 Wu D, Kofke DA. Rosenbluth-sampled nonequilibrium work method for calculation of free energies in molecular simulation. The Journal of Chemical Physics. 122: 204104. PMID 15945710 DOI: 10.1063/1.1906209  0.448
2005 Kwak SK, Kofke DA. Effect of monovacancies on the relative stability of fcc and hcp hard-sphere crystals. The Journal of Chemical Physics. 122: 176101. PMID 15910073 DOI: 10.1063/1.1888445  0.53
2005 Kwak SK, Kofke DA. Evaluation of bridge-function diagrams via Mayer-sampling Monte Carlo simulation. The Journal of Chemical Physics. 122: 104508. PMID 15836333 DOI: 10.1063/1.1860559  0.569
2005 Singh JK, Kofke DA. Molecular simulation study of the effect of pressure on the vapor-liquid interface of the square-well fluid. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 4218-26. PMID 15835998 DOI: 10.1021/La0471947  0.557
2005 Wierzchowski SJ, Kofke DA. Trimer based polarization as a multibody molecular model. Application to hydrogen fluoride. Journal of the American Chemical Society. 127: 690-8. PMID 15643894 DOI: 10.1021/Ja031877B  0.791
2005 Singh JK, Kofke DA. Erratum: Mayer Sampling: Calculation of Cluster Integrals Using Free-Energy Perturbation Methods [Phys. Rev. Lett.92, 220601 (2004)] Physical Review Letters. 95. DOI: 10.1103/Physrevlett.95.249903  0.544
2005 Kofke DA. Free energy methods in molecular simulation Fluid Phase Equilibria. 228: 41-48. DOI: 10.1016/J.Fluid.2004.09.017  0.442
2004 Wu D, Kofke DA. Asymmetric bias in free-energy perturbation measurements using two Hamiltonian-based models. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 70: 066702. PMID 15697548 DOI: 10.1103/Physreve.70.066702  0.448
2004 Singh JK, Kofke DA. Molecular simulation study of effect of molecular association on vapor-liquid interfacial properties. The Journal of Chemical Physics. 121: 9574-80. PMID 15538879 DOI: 10.1063/1.1808118  0.57
2004 Wu D, Kofke DA. Model for small-sample bias of free-energy calculations applied to Gaussian-distributed nonequilibrium work measurements. The Journal of Chemical Physics. 121: 8742-7. PMID 15527337 DOI: 10.1063/1.1806413  0.415
2004 Singh JK, Kofke DA. Mayer sampling: calculation of cluster integrals using free-energy perturbation methods. Physical Review Letters. 92: 220601. PMID 15245206 DOI: 10.1103/Physrevlett.92.220601  0.58
2004 Lu N, Wu D, Woolf TB, Kofke DA. Using overlap and funnel sampling to obtain accurate free energies from nonequilibrium work measurements. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 69: 057702. PMID 15244984 DOI: 10.1103/Physreve.69.057702  0.633
2004 Lu N, Kofke DA, Woolf TB. Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods. Journal of Computational Chemistry. 25: 28-39. PMID 14634991 DOI: 10.1002/Jcc.10369  0.625
2004 Kwak SK, Kofke DA. Elastic constants and the effect of strain on monovacancy concentration in fcc hard-sphere crystals Physical Review B. 70. DOI: 10.1103/Physrevb.70.214113  0.508
2004 Singh JK, Kofke DA. Molecular simulation study of the vapor-liquid interfacial behavior of a dimer-forming associating fluid Molecular Simulation. 30: 343-351. DOI: 10.1080/08927020310001657108  0.574
2004 Kofke DA. Getting the most from molecular simulation Molecular Physics. 102: 405-420. DOI: 10.1080/00268970410001683861  0.393
2004 Adhikari J, Kofke DA. Molecular simulation study of miscibility of ternary and quaternary InGaAlN alloys Journal of Applied Physics. 95: 6129-6137. DOI: 10.1063/1.1728317  0.615
2004 Adhikari J, Kofke DA. Molecular simulation study of miscibility in In xGa 1-xN ternary alloys Journal of Applied Physics. 95: 4500-4502. DOI: 10.1063/1.1686897  0.618
2004 Wierzchowski SJ, Kofke DA. Fugacity Coefficients of Saturated Water from Molecular Simulation The Journal of Physical Chemistry B. 108: 9375-9376. DOI: 10.1021/Jp0483425  0.8
2004 Wierzchowski SJ, Kofke DA. Liquid-Phase Activity Coefficients for Saturated HF/H2O Mixtures with Vapor-Phase Nonidealities Described by Molecular Simulation Industrial & Engineering Chemistry Research. 43: 218-227. DOI: 10.1021/Ie030437Q  0.794
2003 Lu N, Adhikari J, Kofke DA. Variational formula for the free energy based on incomplete sampling in a molecular simulation. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 68: 026122. PMID 14525064 DOI: 10.1103/Physreve.68.026122  0.743
2003 Wierzchowski SJ, Kofke DA, Gao J. Hydrogen fluoride phase behavior and molecular structure: A QM/MM potential model approach Journal of Chemical Physics. 119: 7365-7371. DOI: 10.1063/1.1607919  0.802
2003 Wierzchowski SJ, Kofke DA. Hydrogen fluoride phase behavior and molecular structure: Ab initio derived potential models Journal of Chemical Physics. 119: 6092-6099. DOI: 10.1063/1.1602068  0.793
2003 Singh JK, Kofke DA, Errington JR. Surface tension and vapor-liquid phase coexistence of the square-well fluid Journal of Chemical Physics. 119: 3405-3412. DOI: 10.1063/1.1590313  0.667
2003 Lu N, Singh JK, Kofke DA. Appropriate methods to combine forward and reverse free-energy perturbation averages Journal of Chemical Physics. 118: 2977-2984. DOI: 10.1063/1.1537241  0.694
2002 Barnes CD, Kofke DA. Self-referential method for calculation of the free energy of crystals by Monte Carlo simulation. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 65: 036709. PMID 11909309 DOI: 10.1103/Physreve.65.036709  0.559
2002 GALINDO A, BURTON SJ, JACKSON G, VISCO DP, KOFKE DA. Improved models for the phase behaviour of hydrogen fluoride: chain and ring aggregates in the SAFT approach and the AEOS model Molecular Physics. 100: 2241-2259. DOI: 10.1080/00268970210130939  0.691
2002 Adhikari J, Kofke DA. Monte Carlo and cell model calculations for the solid-fluid phase behaviour of the triangle-well model Molecular Physics. 100: 1543-1550. DOI: 10.1080/00268970110120300  0.638
2002 Barnes CD, Kofke DA. A comparison of some variational formulas for the free energy as applied to hard-sphere crystals Journal of Chemical Physics. 117: 9111-9115. DOI: 10.1063/1.1516592  0.527
2002 Kofke DA. On the acceptance probability of replica-exchange Monte Carlo trials The Journal of Chemical Physics. 117: 6911-6914. DOI: 10.1063/1.1507776  0.393
2002 Kofke DA, Mihalick BC. Web-based technologies for teaching and using molecular simulation Fluid Phase Equilibria. 194: 327-335. DOI: 10.1016/S0378-3812(01)00685-9  0.357
2002 Lu N, Barnes CD, Kofke DA. Free-energy calculations for fluid and solid phases by molecular simulation Fluid Phase Equilibria. 194: 219-226. DOI: 10.1016/S0378-3812(01)00672-0  0.709
2002 Wierzchowski S, Kofke DA. UB association bias algorithm applied to the simulation of hydrogen fluoride Fluid Phase Equilibria. 194: 249-256. DOI: 10.1016/S0378-3812(01)00671-9  0.798
2001 Lu N, Kofke DA. Accuracy of free-energy perturbation calculations in molecular simulation. II. Heuristics Journal of Chemical Physics. 115: 6866-6875. DOI: 10.1063/1.1405449  0.608
2001 Wierzchowski S, Kofke DA. A general-purpose biasing scheme for Monte Carlo simulation of associating fluids The Journal of Chemical Physics. 114: 8752-8762. DOI: 10.1063/1.1369131  0.787
2001 Lu N, Kofke DA. Accuracy of free-energy perturbation calculations in molecular simulation. I. Modeling Journal of Chemical Physics. 114: 7303-7311. DOI: 10.1063/1.1359181  0.627
1999 Kofke DA, Bolhuis PG. Freezing of polydisperse hard spheres Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 59: 618-622. DOI: 10.1103/Physreve.59.618  0.404
1999 Lu N, Kofke DA. Optimal intermediates in staged free energy calculations The Journal of Chemical Physics. 111: 4414-4423. DOI: 10.1063/1.479206  0.623
1999 Barnes CD, Kofke DA. Exact solution for the singlet density distributions and second-order correlations of normal-mode coordinates for hard rods in one dimension The Journal of Chemical Physics. 110: 11390-11398. DOI: 10.1063/1.479080  0.436
1999 Visco DP, Kofke DA. Modeling the Monte Carlo simulation of associating fluids The Journal of Chemical Physics. 110: 5493-5502. DOI: 10.1063/1.478512  0.726
1999 Visco DP, Kofke DA. Improved Thermodynamic Equation of State for Hydrogen Fluoride Industrial & Engineering Chemistry Research. 38: 4125-4129. DOI: 10.1021/Ie990356N  0.688
1999 Visco DP, Kofke DA. A comparison of molecular-based models to determine vapor–liquid phase coexistence in hydrogen fluoride Fluid Phase Equilibria. 158: 37-47. DOI: 10.1016/S0378-3812(99)00132-6  0.72
1999 Pandit SP, Kofke DA. Evaluation of a locus of azeotropes by molecular simulation Aiche Journal. 45: 2237-2244. DOI: 10.1002/Aic.690451021  0.417
1999 Kofke DA. Semigrand Canonical Monte Carlo Simulation; Integration Along Coexistence Lines Advances in Chemical Physics. 105: 405-441. DOI: 10.1002/9780470141649.Ch13  0.337
1998 Visco DP, Kofke DA. Vapor–liquid equilibria and heat effects of hydrogen fluoride from molecular simulation The Journal of Chemical Physics. 109: 4015-4027. DOI: 10.1063/1.476507  0.716
1998 Visco, Jr. DP, Juwono E, Kofke DA. International Journal of Thermophysics. 19: 1111-1120. DOI: 10.1023/A:1022637608995  0.315
1998 Kofke DA, Cummings PT. Precision and accuracy of staged free-energy perturbation methods for computing the chemical potential by molecular simulation Fluid Phase Equilibria. 150: 41-49. DOI: 10.1016/S0378-3812(98)00274-X  0.432
1997 KOFKE DA, CUMMINGS PT. Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation Molecular Physics. 92: 973-996. DOI: 10.1080/002689797169600  0.434
1997 Khare AA, Kofke DA, Evans GT. Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations Molecular Physics. 91: 993-1004. DOI: 10.1080/00268979709482789  0.405
1997 Evans G, Vaidya D, Kofke D. Evidence for harmonic behaviour in hard particle smectic A phases Molecular Physics. 90: 683-685. DOI: 10.1080/00268979709482653  0.778
1997 Vaidya DS, Nitsche JM, Diamond SL, Kofke DA. Convection-diffusion of solutes in dynamic media Adsorption. 3: 41-54. DOI: 10.1007/Bf01133006  0.776
1997 Visco DP, Kofke DA, Singh RR. Thermal properties of hydrogen fluoride from EOS+ association model Aiche Journal. 43: 2381-2384. DOI: 10.1002/Aic.690430925  0.683
1997 Vaidya DS, Diamond SL, Nitsche JM, Kofke DA. Potential for use of liquid crystals as dynamically tunable electrophoretic media Aiche Journal. 43: 1366-1368. DOI: 10.1002/Aic.690430527  0.777
1997 Vaidya DS, Nitsche JM, Diamond SL, Kofke DA. Perturbation solution to the convection–diffusion equation with moving fronts Aiche Journal. 43: 631-644. DOI: 10.1002/Aic.690430309  0.779
1996 Bolhuis PG, Kofke DA. Monte Carlo study of freezing of polydisperse hard spheres. Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 54: 634-643. PMID 9965110 DOI: 10.1103/Physreve.54.634  0.359
1996 Bolhuis PG, Kofke DA. Numerical study of freezing in polydisperse colloidal suspensions Journal of Physics Condensed Matter. 8: 9627-9631. DOI: 10.1088/0953-8984/8/47/074  0.334
1996 Camp PJ, Mason CP, Allen MP, Khare AA, Kofke DA. The isotropic–nematic phase transition in uniaxial hard ellipsoid fluids: Coexistence data and the approach to the Onsager limit The Journal of Chemical Physics. 105: 2837-2849. DOI: 10.1063/1.472146  0.412
1996 Vaidya DS, Nitsche J, Diamond S, Kofke DA. Convection-diffusion of solutes in media with piecewise constant transport properties Chemical Engineering Science. 51: 5299-5312. DOI: 10.1016/S0009-2509(96)00356-9  0.78
1996 Dunne JA, Myers AL, Kofke DA. Simulation of adsorption of liquid mixtures of N2 and O2 in a model faujasite cavity at 77.5 K Adsorption. 2: 41-50. DOI: 10.1007/Bf00127097  0.65
1995 Agrawal R, Kofke DA. Solid-fluid coexistence for inverse-power potentials. Physical Review Letters. 74: 122-125. PMID 10057714 DOI: 10.1103/Physrevlett.74.122  0.588
1995 Mehta M, Kofke DA. Molecular simulation in a pseudo grand canonical ensemble Molecular Physics. 86: 139-147. DOI: 10.1080/00268979500101891  0.809
1995 Agrawal R, Kofke DA. Thermodynamic and structural properties of model systems at solid-fluid coexistence II. Melting and sublimation of the lennard-jones system Molecular Physics. 85: 43-59. DOI: 10.1080/00268979500100921  0.668
1995 Agrawal R, Kofke DA. Thermodynamic and structural properties of model systems at solid-fluid coexistence: I. Fcc and bcc soft spheres Molecular Physics. 85: 23-42. DOI: 10.1080/00268979500100911  0.653
1995 Chiu H, Kofke DA. A theory for the 1‐1/2 fluid The Journal of Chemical Physics. 103: 1599-1606. DOI: 10.1063/1.469782  0.627
1995 Chiu H, Kofke DA. Transformation and topological reduction of cluster expansions usingm-bonds Journal of Statistical Physics. 78: 877-892. DOI: 10.1007/Bf02183692  0.578
1994 Vaidya D, Kofke DA, Tang S, Evans GT. Self-diffusion in the nematic and smectic A phases of an aligned fluid of hard spherocylinders Molecular Physics. 83: 101-112. DOI: 10.1080/00268979400101101  0.791
1994 Mehta M, Kofke DA. Coexistence diagrams of mixtures by molecular simulation Chemical Engineering Science. 49: 2633-2645. DOI: 10.1016/0009-2509(94)E0078-5  0.813
1994 Agrawal R, Mehta M, Kofke DA. Efficient evaluation of three-phase coexistence lines International Journal of Thermophysics. 15: 1073-1083. DOI: 10.1007/Bf01458816  0.809
1993 Mehta M, Kofke DA. Implementation of the Gibbs ensemble using a thermodynamic model for one of the coexisting phases Molecular Physics. 79: 39-52. DOI: 10.1080/00268979300101061  0.802
1993 Kofke DA. Gibbs-Duhem integration: a new method for direct evaluation of phase coexistence by molecular simulation Molecular Physics. 78: 1331-1336. DOI: 10.1080/00268979300100881  0.435
1993 Kofke DA. Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line The Journal of Chemical Physics. 98: 4149-4162. DOI: 10.1063/1.465023  0.443
1993 Kofke DA, Post AJ. Hard particles in narrow pores. Transfer-matrix solution and the periodic narrow box Journal of Chemical Physics. 98: 4853-4861. DOI: 10.1063/1.464967  0.347
1992 Post AJ, Kofke DA. Fluids confined to narrow pores: A low-dimensional approach Physical Review A. 45: 939-952. DOI: 10.1103/Physreva.45.939  0.365
1991 Kofke DA. Solid-Fluid Coexistence in Binary Hard Sphere Mixtures by Semigrand Monte Carlo Simulation Molecular Simulation. 7: 285-302. DOI: 10.1080/08927029108022458  0.439
1991 Kofke DA. One‐and‐a‐half‐fluid theory: A new approach to conformal solutions Journal of Chemical Physics. 95: 7518-7525. DOI: 10.1063/1.461378  0.356
1990 Kofke DA, Glandt ED. A composition density functional theory for mixtures based upon an infinitely polydisperse reference. I. Formalism and theory The Journal of Chemical Physics. 92: 658-666. DOI: 10.1063/1.458417  0.638
1990 Kofke DA, Glandt ED. A composition density functional theory for mixtures based upon an infinitely polydisperse reference. II. Freezing in hard sphere mixtures The Journal of Chemical Physics. 92: 4417-4425. DOI: 10.1063/1.457752  0.687
1990 Kitchen DB, Hirata F, Westbrook JD, Levy R, Kofke D, Yarmush M. Conserving energy during molecular dynamics simulations of water, proteins, and proteins in water Journal of Computational Chemistry. 11: 1169-1180. DOI: 10.1002/Jcc.540111009  0.331
1989 Kofke DA, Glandt ED. Infinitely polydisperse fluids The Journal of Chemical Physics. 90: 439-447. DOI: 10.1063/1.456493  0.676
1988 Kofke DA, Glandt ED. Monte Carlo simulation of multicomponent equilibria in a semigrand canonical ensemble Molecular Physics. 64: 1105-1131. DOI: 10.1080/00268978800100743  0.704
1988 Glandt ED, Kofke DA. An efficient algorithm for the computation of pair correlation functions for hard spheres in the Percus-Yevick theory Molecular Physics. 64: 125-128. DOI: 10.1080/00268978800100113  0.639
1987 Kofke DA, Glandt ED. Nearly monodisperse fluids. I. Monte Carlo simulations of Lennard‐Jones particles in a semigrand ensemble The Journal of Chemical Physics. 87: 4881-4890. DOI: 10.1063/1.452800  0.669
1986 Kofke DA, Glandt ED. Monte carlo simulation of continuous Lennard-Jones mixtures Fluid Phase Equilibria. 29: 327-335. DOI: 10.1016/0378-3812(86)85032-4  0.678
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