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• A. J. Schultz, D. A. Kofke, “Methodical evaluation of Boyle temperatures using Mayer sampling Monte Carlo with application to polymers in implicit solvent”, J. Chem. Phys. 161, 154108 (2024).
• D. A. Kofke, “Origins of the Failure of the Activity Virial Series”, J. Phys. Chem. B 127, 3690-3700 (2023).
• A. Bansal, A. J. Schultz, J. F. Douglas, D. A. Kofke, “Probabilistic computations of virial coefficients of polymeric structures described by rigid configurations of spherical particles: A fundamental extension of the ZENO program”, J. Chem. Phys. 157, 224801 (2022). PDF
• A. J. Schultz, D. A. Kofke, “Virial equation of state as a new frontier for computational chemistry”, J. Chem. Phys. 157, 190901 (2022). PDF
• S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Reformulation of expressions for thermoelastic properties of crystals using harmonic mapping”, Phys. Rev. B 106, 104105 (2022). PDF
• N. Gokul, A. J. Schultz, D. A. Kofke, “Speed of Sound in Helium-4 from Ab Initio Acoustic Virial Coefficients”, J. Chem. Eng. Data 66, 3258-3281 (2021).
• A. Bansal, A. J. Schultz, D. A. Kofke, “Evaluation of Osmotic Virial Coefficients via Restricted Gibbs Ensemble Simulations, with Support from Gas-Phase Mixture Coefficients”, J. Phys. Chem. B 125, 7262-7272 (2021).
• A. J. Schultz, D. A. Kofke, “Identifying and estimating bias in overlap-sampling free-energy calculations”, Mol. Simul. 47, 379-389 (2021).
• N. Gokul, A. J. Schultz, D. A. Kofke, “Properties of supercritical N2, O2, CO2, and NH3 mixtures from the virial equation of state”, AIChE J. 67, e17072 (2021). PDF
• S. G. Moustafa, A. Purohit, A. J. Schultz, D. A. Kofke, “pyHMA: A VASP post-processor for precise measurement of crystalline anharmonic properties using harmonically mapped averaging”, Comput. Phys. Commun. 258, 107554 (2021).
• A. Purohit, A. J. Schultz, D. A. Kofke, “Implementation of harmonically mapped averaging in LAMMPS, and effect of potential truncation on anharmonic properties”, J. Chem. Phys. 152, 014107 (2020). PDF
• R. J. Wheatley, A. J. Schultz, H. N. Do, N. Gokul, D. A. Kofke, “Cluster integrals and virial coefficients for realistic molecular models”, Phys. Rev. E 101, 051301 (2020). PDF supplementary info
• R. Messerly, N. Gokul, A. J. Schultz, D. A. Kofke, A. H. Harvey, “Molecular Calculation of the Critical Parameters of Classical Helium”, J. Chem. Eng. Data 65, 1028-1037 (2020). PDF
• A. Trokhymchuk, A. J. Schultz, D. A. Kofke, “Alternative ensemble averages in molecular dynamics simulation of hard spheres”, Mol. Phys. 117, 3734-3753 (2019). PDF
• J. R. Elliott, A. J. Schultz, D. A. Kofke, “Combined temperature and density series for fluid-phase properties. II. Lennard-Jones spheres”, J. Chem. Phys. 151, 204501 (2019).
• A. Purohit, A. J. Schultz, D. A. Kofke, “Force-sampling methods for density distributions as instances of mapped averaging”, Mol. Phys. 117, 2822-2829 (2019). PDF
• A. J. Schultz, D. A. Kofke, “Virial Coefficients of Helium-4 from Ab initio-Based Molecular Models”, J. Chem. Eng. Data 64, 3742-3754 (2019). PDF
• A. J. Schultz, D. A. Kofke, “Alternatives to conventional ensemble averages for thermodynamic properties”, Curr. Opin. Chem. Eng. 23, 70-76 (2019). PDF
• A. Purohit, A. J. Schultz, S. G. Moustafa, J. R. Errington, D. A. Kofke, “Free energy and concentration of crystalline vacancies by molecular simulation”, Mol. Phys. 116, 3027-3041 (2018). PDF
• A. J. Schultz, D. A. Kofke, “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). PDF erratum erratum PDF
• S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Effects of thermostatting in molecular dynamics on anharmonic properties of crystals: Application to fcc Al at high pressure and temperature”, J. Chem. Phys. 149, 124109 (2018). PDF
• W. S. Lin, A. J. Schultz, D. A. Kofke, “Electric-field mapped averaging for the dielectric constant”, Fluid Phase Equilib. 470, 17-24 (2018). PDF
• A. J. Schultz, S. G. Moustafa, D. A. Kofke, “No system-size anomalies in entropy of bcc iron at Earth's inner-core conditions”, Sci. Rep. 8, 7295 (2018). PDF
• S. G. Moustafa, A. J. Schultz, E. Zurek, D. A. Kofke, “Accurate and precise ab initio anharmonic free-energy calculations for metallic crystals: Application to hcp Fe at high temperature and pressure”, Phys. Rev. B 96, 014117 (2017). PDF
• M. E. Irrgang, M. Engel, A. J. Schultz, D. A. Kofke, S. C. Glotzer, “Virial Coefficients and Equations of State for Hard Polyhedron Fluids”, Langmuir 33, 11788-11796 (2017). PDF
• S. Yang, A. J. Schultz, D. A. Kofke, “Evaluation of second and third dielectric virial coefficients for non-polarisable molecular models”, Mol. Phys. 115, 991-1003 (2017). PDF
• S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Harmonically Assisted Methods for Computing the Free Energy of Classical Crystals by Molecular Simulation: A Comparative Study”, J. Chem. Theory Comput. 13, 825-834 (2017). PDF
• R. Subramanian, A. J. Schultz, D. A. Kofke, “Direct orientation sampling of diatomic molecules for path integral Monte Carlo calculation of fully quantum virial coefficients”, J. Chem. Phys. 146, 094105 (2017). PDF
• R. Subramanian, A. J. Schultz, D. A. Kofke, “Quantum virial coefficients of molecular nitrogen”, Mol. Phys. 115, 869-878 (2017). PDF
• S. Yang, A. J. Schultz, D. A. Kofke, “Thermodynamic Properties of Supercritical CO2/CH4 Mixtures from the Virial Equation of State”, J. Chem. Eng. Data 61, 4296-4312 (2016). PDF
• H. Do, C. Feng, A. J. Schultz, D. A. Kofke, R. J. Wheatley, “Calculation high-order virial coefficients for the square-well potential”, Phys. Rev. E 94, 013301 (2016). PDF
• A. J. Schultz, S. G. Moustafa, W. S. Lin, S. J. Weinstein, D. A. Kofke, “Reformulation of Ensemble Averages via Coordinate Mapping”, J. Chem. Theory Comput. 12, 1491-1498 (2016). PDF supplementary info
• A. J. Schultz, D. A. Kofke, “Vapor-phase metastability and condensation via the virial equation of state with extrapolated coefficients”, Fluid Phase Equilib. 409, 12-18 (2016). PDF
• S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Very fast averaging of thermal properties of crystals by molecular simulation”, Phys. Rev. E 92, 043303 (2015). PDF
• J. R. Elliott, A. J. Schultz, D. A. Kofke, “Combined temperature and density series for fluid-phase properties. I. Square-well spheres”, J. Chem. Phys. 143, 114110 (2015). PDF supplementary info
• N. S. Barlow, A. J. Schultz, S. J. Weinstein, D. A. Kofke, “Communication: Analytic continuation of the virial series through the critical point using parametric approximants”, J. Chem. Phys. 143, 071103 (2015). PDF
• C. Feng, A. J. Schultz, V. Chaudhary, D. A. Kofke, “Eighth to sixteenth virial coefficients of the Lennard-Jones model”, J. Chem. Phys. 143, 044504 (2015). PDF
• A. J. Schultz, D. A. Kofke, A. H. Harvey, “Molecular-based virial coefficients of CO2-H2O mixtures”, AIChE J. 61, 3029-3037 (2015). PDF
• J. H. Yang, A. J. Schultz, J. R. Errington, D. A. Kofke, “The rate of convergence of the virial series in confined systems”, Mol. Phys. 113, 1179-1189 (2015). PDF
• S. G. Moustafa, A. J. Schultz, D. A. Kofke, “Effects of Finite Size and Proton Disorder on Lattice-Dynamics Estimates of the Free Energy of Clathrate Hydrates”, Ind. Eng. Chem. Res. 54, 4487-4496 (2015). PDF supplementary info
• A. J. Schultz, D. A. Kofke, “Etomica: An Object-Oriented Framework for Molecular Simulation”, J. Comput. Chem. 36, 573-583 (2015). PDF
• A. J. Schultz, D. A. Kofke, “Quantifying Computational Effort Required for Stochastic Averages”, J. Chem. Theory Comput. 10, 5229-5234 (2014). PDF
• S. Yang, A. J. Schultz, D. A. Kofke, A. H. Harvey, “Interpreting Gas-Saturation Vapor-Pressure Measurements Using Virial Coefficients Derived from Molecular Models”, J. Chem. Eng. Data 59, 3183-3192 (2014). supplementary info
• N. S. Barlow, A. J. Schultz, D. A. Kofke, S. J. Weinstein, “Critical Isotherms from Virial Series Using Asymptotically Consistent Approximants”, AIChE J. 60, 3336-3349 (2014). PDF
• A. J. Schultz, D. A. Kofke, “Fifth to eleventh virial coefficients of hard spheres”, Phys. Rev. E 90, 023301 (2014). PDF
• S. G. Moustafa, A. J. Schultz, D. A. Kofke, “A comparative study of methods to compute the free energy of an ordered assembly by molecular simulation”, J. Chem. Phys. 139, 084105 (2013). PDF
• H. M. Kim, A. J. Schultz, D. A. Kofke, “Second through fifth virial coefficients for model methane-ethane mixtures”, Fluid Phase Equilib. 351, 69-73 (2013). PDF
• J. H. Yang, A. J. Schultz, J. R. Errington, D. A. Kofke, “Calculation of inhomogeneous-fluid cluster expansions with application to the hard-sphere/hard-wall system”, J. Chem. Phys. 138, 134706 (2013). PDF
• A. J. Schultz, N. S. Barlow, V. Chaudhary, D. A. Kofke, “Mayer Sampling Monte Carlo calculation of virial coefficients on graphics processors”, Mol. Phys. 111, 535-543 (2013). PDF
• N. S. Barlow, A. J. Schultz, S. J. Weinstein, D. A. Kofke, “An asymptotically consistent approximant method with application to soft- and hard-sphere fluids”, J. Chem. Phys. 137, 204102 (2012). PDF
• H. M. Kim, A. J. Schultz, D. A. Kofke, “Virial Equation of State of Water Based on Wertheim's Association Theory”, J. Phys. Chem. B 116, 14078-14088 (2012).
• K. R. S. Shaul, A. J. Schultz, D. A. Kofke, “Path-integral Mayer-sampling calculations of the quantum Boltzmann contribution to virial coefficients of helium-4”, J. Chem. Phys. 137, 184101 (2012). PDF
• K. R. S. Shaul, A. J. Schultz, D. A. Kofke, M. R. Moldover, “Semiclassical fifth virial coefficients for improved ab initio helium-4 standards”, Chem. Phys. Lett. 531, 11-17 (2012). PDF
• M. S. Sellers, A. J. Schultz, D. A. Kofke, C. Basaran, “Solute Effects on β-Sn Grain Boundary Energy and Shear Stress”, J. Nanomechanics and Micromechanics 1, 41-50 (2011).
• K. R. S. Shaul, A. J. Schultz, A. Perera, D. A. Kofke, “Integral-equation theories and Mayer-sampling Monte Carlo: a tandem approach for computing virial coefficients of simple fluids”, Mol. Phys. 109, 2395-2406 (2011).
• K. R. S. Shaul, A. J. Schultz, D. A. Kofke, “Mayer-sampling Monte Carlo calculations of uniquely flexible contributions to virial coefficients”, J. Chem. Phys. 135, 124101 (2011). PDF
• A. J. Schultz, D. A. Kofke, “Algorithm for constant-pressure Monte Carlo simulation of crystalline solids”, Phys. Rev. E 84, 046712 (2011). PDF
• T. B. Tan, A. J. Schultz, D. A. Kofke, “Virial coefficients, equation of state, and solid-fluid coexistence for the soft sphere model”, Mol. Phys. 109, 123-132 (2011).
• M. S. Sellers, A. J. Schultz, C. Basaran, D. A. Kofke, “Effect of Cu and Ag solute segregation on beta Sn grain boundary diffusivity”, J. Appl. Phys. 110, 013528 (2011). PDF
• T. B. Tan, A. J. Schultz, D. A. Kofke, “Efficient calculation of alpha- and beta-nitrogen free energies and coexistence conditions via overlap sampling with targeted perturbation”, J. Chem. Phys. 135, 044125 (2011). PDF
• K. R. S. Shaul, A. J. Schultz, D. A. Kofke, “Mayer-sampling Monte Carlo calculations of methanol virial coefficients”, Mol. Simul. 36, 1282-1288 (2010). PDF
• K. R. S. Shaul, A. J. Schultz, D. A. Kofke, “The effect of truncation and shift on virial coefficients of Lennard-Jones potentials”, Collect. Czech. Chem. Commun. 75, 447-462 (2010). PDF
• M. S. Sellers, A. J. Schultz, C. Basaran, D. A. Kofke, “beta-Sn grain-boundary structure and self-diffusivity via molecular dynamics simulations”, Phys. Rev. B 81, 134111 (2010). PDF
• M. S. Sellers, A. J. Schultz, C. Basaran, D. A. Kofke, “Atomistic modeling of beta-Sn surface energies and adatom diffusivity”, Appl. Surf. Sci. 256, 4402-4407 (2010). PDF
• T. B. Tan, A. J. Schultz, D. A. Kofke, “Suitability of umbrella- and overlap-sampling methods for calculation of solid-phase free energies by molecular simulation”, J. Chem. Phys. 132, 214103 (2010). PDF
• H. M. Kim, A. J. Schultz, D. A. Kofke, “Molecular based modeling of associating fluids via calculation of Wertheim cluster integrals”, J. Phys. Chem. B 114, 11515-11524 (2010). PDF link
• A. J. Schultz, D. A. Kofke, “Virial coefficients of model alkanes”, J. Chem. Phys. 133, 104101 (2010). PDF
• T. B. Tan, A. J. Schultz, D. A. Kofke, “Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation”, J. Chem. Phys. 133, 134104 (2010). PDF
• A. J. Schultz, K. R. S. Shaul, S. Yang, D. A. Kofke, “Modeling solubility in supercritical fluids via the virial equation of state”, J. Supercrit. Fluids 55, 479-484 (2010). PDF
• A. J. Schultz, D. A. Kofke, “Sixth, seventh and eighth virial coefficients of the Lennard-Jones model”, Mol. Phys. 107, 2309-2318 (2009).
• A. J. Schultz, D. A. Kofke, “Interpolation of virial coefficients”, Mol. Phys. 107, 1431-1436 (2009).
• S. D. Li, M. S. Sellers, C. Basaran, A. J. Schultz, D. A. Kofke, “Lattice strain due to an atomic vacancy”, Int. J. Mol. Sci. 10, 2798-2808 (2009). PDF
• K. M. Benjamin, A. J. Schultz, D. A. Kofke, “Fourth and fifth virial coefficients of polarizable water”, J. Phys. Chem. B 113, 7810-7815 (2009). PDF link erratum erratum PDF
• A. J. Schultz, D. A. Kofke, “Virial coefficients of Lennard-Jones mixtures”, J. Chem. Phys. 130, 224104 (2009). PDF
• K. M. Benjamin, J. K. Singh, A. J. Schultz, D. A. Kofke, “Higher-order virial coefficients of water models”, J. Phys. Chem. B 111, 11463-11473 (2007). PDF
• K. M. Benjamin, A. J. Schultz, D. A. Kofke, “Virial coefficients of polarizable water: Applications to thermodynamic properties and molecular clustering”, J. Phys. Chem. C 111, 16021-16027 (2007). PDF
• J. R. Errington, D. A. Kofke, “Calculation of surface tension via area sampling”, J. Chem. Phys. 127, 174709 (2007). PDF
• D. A. Kofke, “On the sampling requirements for exponential-work free-energy calculations”, Mol. Phys. 104, 3701-3708 (2006). PDF
• S. J. Wierzchowski, Z. H. Fang, D. A. Kofke, J. L. Tilson, “Three-body effects in hydrogen fluoride: survey of potential energy surfaces”, Mol. Phys. 104, 503-513 (2006).
• K. M. Benjamin, A. J. Schultz, D. A. Kofke, “Gas-phase molecular clustering of TIP4P and SPC/E water models from higher-order virial coefficients”, Ind. Eng. Chem. Res. 45, 5566-5573 (2006). PDF
• S. J. Wierzchowski, D. A. Kofke, “Trimer based polarization as a multibody molecular model. Application to hydrogen fluoride”, J. Am. Chem. Soc. 127, 690-698 (2005). PDF
• D. A. Kofke, “Free energy methods in molecular simulation”, Fluid Phase Equilib. 228, 41-48 (2005). PDF
• S. K. Kwak, D. A. Kofke, “Evaluation of bridge-function diagrams via Mayer-sampling Monte Carlo simulation”, J. Chem. Phys. 122, 104508 (2005). PDF
• J. K. Singh, D. A. Kofke, “Molecular simulation study of the effect of pressure on the vapor-liquid interface of the square-well fluid”, Langmuir 21, 4218-4226 (2005). PDF
• S. K. Kwak, D. A. Kofke, “Effect of monovacancies on the relative stability of fcc and hcp hard-sphere crystals”, J. Chem. Phys. 122, 176101 (2005). PDF
• D. Wu, D. A. Kofke, “Rosenbluth-sampled nonequilibrium work method for calculation of free energies in molecular simulation”, J. Chem. Phys. 122, 204104 (2005). PDF
• A. Kone, D. A. Kofke, “Selection of temperature intervals for parallel-tempering simulations”, J. Chem. Phys. 122, 206101 (2005). PDF
• D. Wu, D. A. Kofke, “Phase-space overlap measures. I. Fail-safe bias detection in free energies calculated by molecular simulation”, J. Chem. Phys. 123, 054103 (2005). PDF
• D. Wu, D. A. Kofke, “Phase-space overlap measures. II. Design and implementation of staging methods for free-energy calculations”, J. Chem. Phys. 123, 084109 (2005). PDF
• S. J. Wierzchowski, D. A. Kofke, “Liquid-phase activity coefficients for saturated HF/H(2)O mixtures with vapor-phase nonidealities described by molecular simulation”, Ind. Eng. Chem. Res. 43, 218-227 (2004). PDF
• N. Lu, D. A. Kofke, T. B. Woolf, “Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods”, J. Comput. Chem. 25, 28-39 (2004). PDF
• D. A. Kofke, “Getting the most from molecular simulation”, Mol. Phys. 102, 405-420 (2004).
• J. Adhikari, D. A. Kofke, “Molecular simulation study of miscibility in InxGa1-xN ternary alloys”, J. Appl. Phys. 95, 4500-4502 (2004). PDF
• N. Lu, D. Wu, T. B. Woolf, D. A. Kofke, “Using overlap and funnel sampling to obtain accurate free energies from nonequilibrium work measurements”, Phys. Rev. E 69, 057702 (2004). PDF
• J. K. Singh, D. A. Kofke, “Molecular simulation study of the vapor-liquid interfacial behavior of a dimer-forming associating fluid”, Mol. Simul. 30, 343-351 (2004). PDF
• J. Adhikari, D. A. Kofke, “Molecular simulation study of miscibility of ternary and quaternary InGaAlN alloys”, J. Appl. Phys. 95, 6129-6137 (2004). PDF
• J. K. Singh, D. A. Kofke, “Mayer sampling: Calculation of cluster integrals using free-energy perturbation methods”, Phys. Rev. Lett. 92, 220601 (2004). PDF
• D. A. Kofke, “On the acceptance probability of replica-exchange Monte Carlo trials (vol 117, pg 6911, 2002)”, J. Chem. Phys. 120, 10852-10852 (2004). PDF
• D. A. Kofke, “Comment on "The incomplete beta function law for parallel tempering sampling of classical canonical systems" [J. Chem. Phys. 120, 4119 (2004)]”, J. Chem. Phys. 121, 1167-1167 (2004). PDF
• D. Wu, D. A. Kofke, “Model for small-sample bias of free-energy calculations applied to Gaussian-distributed nonequilibrium work measurements”, J. Chem. Phys. 121, 8742-8747 (2004). PDF
• J. K. Singh, D. A. Kofke, “Molecular simulation study of effect of molecular association on vapor-liquid interfacial properties”, J. Chem. Phys. 121, 9574-9580 (2004). PDF
• D. Wu, D. A. Kofke, “Asymmetric bias in free-energy perturbation measurements using two Hamiltonian-based models”, Phys. Rev. E 70, 066702 (2004). PDF
• S. K. Kwak, D. A. Kofke, “Elastic constants and the effect of strain on monovacancy concentration in fcc hard-sphere crystals”, Phys. Rev. B 70, 214113 (2004). PDF
• N. Lu, J. K. Singh, D. A. Kofke, “Appropriate methods to combine forward and reverse free-energy perturbation averages”, J. Chem. Phys. 118, 2977-2984 (2003). PDF
• N. Lu, D. A. Kofke, T. B. Woolf, “Staging is more important than perturbation method for computation of enthalpy and entropy changes in complex systems”, J. Phys. Chem. B 107, 5598-5611 (2003). PDF
• N. Lu, J. Adhikari, D. A. Kofke, “Variational formula for the free energy based on incomplete sampling in a molecular simulation”, Phys. Rev. E 68, 026122 (2003). PDF
• J. K. Singh, D. A. Kofke, J. R. Errington, “Surface tension and vapor-liquid phase coexistence of the square-well fluid”, J. Chem. Phys. 119, 3405-3412 (2003). PDF
• S. J. Wierzchowski, D. A. Kofke, “Hydrogen fluoride phase behavior and molecular structure: Ab initio derived potential models”, J. Chem. Phys. 119, 6092-6099 (2003). PDF
• S. J. Wierzchowski, D. A. Kofke, J. L. Gao, “Hydrogen fluoride phase behavior and molecular structure: A QM/MM potential model approach”, J. Chem. Phys. 119, 7365-7371 (2003). PDF
• S. J. Wierzchowski, D. A. Kofke, “Fugacity coefficients of saturated water from molecular simulation”, J. Phys. Chem. B 107, 12808-12813 (2003). PDF
• C. D. Barnes, D. A. Kofke, “Self-referential method for calculation of the free energy of crystals by Monte Carlo simulation”, Phys. Rev. E 65, 036709 (2002). PDF
• D. A. Kofke, B. C. Mihalick, “Web-based technologies for teaching and using molecular simulation”, Fluid Phase Equilib. 194, 327-335 (2002). PDF
• S. J. Wierzchowski, D. A. Kofke, “UB association bias algorithm applied to the simulation of hydrogen fluoride”, Fluid Phase Equilib. 194, 249-256 (2002). PDF
• N. Lu, C. D. Barnes, D. A. Kofke, “Free-energy calculations for fluid and solid phases by molecular simulation”, Fluid Phase Equilib. 194, 219-226 (2002). PDF
• J. Adhikari, D. A. Kofke, “Monte Carlo and cell model calculations for the solid-fluid phase behaviour of the triangle-well model”, Mol. Phys. 100, 1543-1550 (2002).
• A. Galindo, S. J. Burton, G. Jackson, D. P. Visco, D. A. Kofke, “Improved models for the phase behaviour of hydrogen fluoride: chain and ring aggregates in the SAFT approach and the AEOS model”, Mol. Phys. 100, 2241-2259 (2002).
• D. A. Kofke, “On the acceptance probability of replica-exchange Monte Carlo trials”, J. Chem. Phys. 117, 6911-6914 (2002). PDF
• C. D. Barnes, D. A. Kofke, “A comparison of some variational formulas for the free energy as applied to hard-sphere crystals”, J. Chem. Phys. 117, 9111-9115 (2002). PDF
• N. Lu, D. A. Kofke, “Accuracy of free-energy perturbation calculations in molecular simulation. I. Modeling”, J. Chem. Phys. 114, 7303-7311 (2001). PDF
• S. J. Wierzchowski, D. A. Kofke, “A general-purpose biasing scheme for Monte Carlo simulation of associating fluids”, J. Chem. Phys. 114, 8752-8762 (2001). PDF
• N. Lu, D. A. Kofke, “Accuracy of free-energy perturbation calculations in molecular simulation. II. Heuristics”, J. Chem. Phys. 115, 6866-6875 (2001). PDF
• P. A. Monson, D. A. Kofke, “Solid-fluid equilibrium: Insights from simple molecular models”, Adv. Chem. Phys. 115, 113-179 (2000). PDF
• D. A. Kofke, “Semigrand canonical Monte Carlo simulation; Integration along coexistence lines”, Adv. Chem. Phys. 105, 405-441 (1999). PDF
• D. A. Kofke, P. G. Bolhuis, “Freezing of polydisperse hard spheres”, Phys. Rev. E 59, 618-622 (1999). PDF
• D. S. Vaidya, J. M. Nitsche, S. L. Diamond, D. A. Kofke, “Reply to comments on "Convection-diffusion of solutes in media with piecewise constant transport properties"”, Chem. Eng. Sci. 54, 715-715 (1999). PDF
• D. P. Visco, D. A. Kofke, “Modeling the Monte Carlo simulation of associating fluids”, J. Chem. Phys. 110, 5493-5502 (1999). PDF
• D. P. Visco, D. A. Kofke, “A comparison of molecular-based models to determine vapor-liquid phase coexistence in hydrogen fluoride”, Fluid Phase Equilib. 158, 37-47 (1999). PDF
• C. D. Barnes, D. A. Kofke, “Exact solution for the singlet density distributions and second-order correlations of normal-mode coordinates for hard rods in one dimension”, J. Chem. Phys. 110, 11390-11398 (1999). PDF
• N. Lu, D. A. Kofke, “Optimal intermediates in staged free energy calculations”, J. Chem. Phys. 111, 4414-4423 (1999). PDF
• D. P. Visco, D. A. Kofke, “Improved thermodynamic equation of state for hydrogen fluoride”, Ind. Eng. Chem. Res. 38, 4125-4129 (1999). PDF
• S. P. Pandit, D. A. Kofke, “Evaluation of a locus of azeotropes by molecular simulation”, AIChE J. 45, 2237-2244 (1999). PDF
• D. P. Visco, E. Juwono, D. A. Kofke, “Heat effects of hydrogen fluoride from two thermodynamic models”, Int. J. Thermophys. 19, 1111-1120 (1998). PDF
• D. A. Kofke, P. T. Cummings, “Precision and accuracy of staged free-energy perturbation methods for computing the chemical potential by molecular simulation”, Fluid Phase Equilib. 150, 41-49 (1998). PDF
• D. P. Visco, D. A. Kofke, “Vapor-liquid equilibria and heat effects of hydrogen fluoride from molecular simulation”, J. Chem. Phys. 109, 4015-4027 (1998). PDF
• D. S. Vaidya, J. M. Nitsche, S. L. Diamond, D. A. Kofke, “Perturbation solution to the convection-diffusion equation with moving fronts”, AIChE J. 43, 631-644 (1997). PDF
• G. T. Evans, D. S. Vaidya, D. A. Kofke, “Evidence for harmonic behaviour in hard particle smectic A phases”, Mol. Phys. 90, 683-685 (1997).
• D. S. Vaidya, S. L. Diamond, J. M. Nitsche, D. A. Kofke, “Potential for use of liquid crystals as dynamically tunable electrophoretic media”, AIChE J. 43, 1366-1368 (1997). PDF
• A. A. Khare, D. A. Kofke, G. T. Evans, “Tracer diffusion in perfectly aligned liquid crystalline phases - Kinetic theory and molecular dynamics simulations”, Mol. Phys. 91, 993-1003 (1997).
• D. P. Visco, D. A. Kofke, R. R. Singh, “Thermal properties of hydrogen fluoride from EOS+association model”, AIChE J. 43, 2381-2384 (1997). PDF
• D. A. Kofke, P. T. Cummings, “Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation”, Mol. Phys. 92, 973-996 (1997).
• D. A. Kofke, M. R. Grosso, S. Gollapudi, C. R. F. Lund, "CESL - The chemical engineering simulation laboratory", Chem. Eng. Educ. 30, 114-119 (1996). PDF
• J. A. Dunne, A. L. Myers, D. A. Kofke, “Simulation of adsorption of liquid mixtures of N-2, and O-2 in a model faujasite cavity at 77.5 K”, Adsorption 2, 41-50 (1996).
• D. S. Vaidya, J. M. Nitsche, S. L. Diamond, D. A. Kofke, “Convection-diffusion of solutes in dynamic media”, Adsorption 3, 41-54 (1996).
• P. G. Bolhuis, D. A. Kofke, “Monte carlo study of freezing of polydisperse hard spheres”, Phys. Rev. E 54, 634-643 (1996). PDF
• P. J. Camp, C. P. Mason, M. P. Allen, A. A. Khare, D. A. Kofke, “The isotropic-nematic phase transition in uniaxial hard ellipsoid fluids: Coexistence data and the approach to the Onsager limit”, J. Chem. Phys. 105, 2837-2849 (1996). PDF
• P. G. Bolhuis, D. A. Kofke, “Numerical study of freezing in polydisperse colloidal suspensions”, J. Phys.-Condes. Matter 8, 9627-9631 (1996). PDF
• D. S. Vaidya, J. M. Nitsche, S. L. Diamond, D. A. Kofke, “Convection-diffusion of solutes in media with piecewise constant transport properties”, Chem. Eng. Sci. 51, 5299-5312 (1996). PDF
• R. Agrawal, D. A. Kofke, “Solid-fluid coexistence for inverse-power potentials”, Phys. Rev. Lett. 74, 122-125 (1995). PDF
• H. C. Chiu, D. A. Kofke, “Transformation and topological reduction of cluster expansions using m-bonds”, J. Stat. Phys. 78, 877-892 (1995). PDF
• R. Agrawal, D. A. Kofke, “Thermodynamic and structural properties of model systems at solid-fluid coexistence. II. Melting and sublimation of the Lennard-Jones system”, Mol. Phys. 85, 43-59 (1995).
• R. Agrawal, D. A. Kofke, “Thermodynamic and structural properties of model systems at solid-fluid coexistence. I. Fcc and bcc soft spheres”, Mol. Phys. 85, 23-42 (1995).
• H. C. Chiu, D. A. Kofke, “A theory for the 1-1/2 fluid”, J. Chem. Phys. 103, 1599-1606 (1995). PDF
• M. Mehta, D. A. Kofke, “Molecular simulation in a pseudo grand-canonical ensemble”, Mol. Phys. 86, 139-147 (1995).
• D. A. Kofke, "Chemical Engineering at SUNY Buffalo", Chem. Eng. Educ. 28, 6-10 (1994). PDF
• M. Mehta, D. A. Kofke, “Coexistence diagrams of mixtures by molecular simulation”, Chem. Eng. Sci. 49, 2633-2645 (1994).
• D. S. Vaidya, D. A. Kofke, S. Tang, G. T. Evans, “Self-diffusion in the nematic and smectic A phases of an aligned fluid of hard spherocylinders”, Mol. Phys. 83, 101-112 (1994).
• R. Agrawal, M. Mehta, D. A. Kofke, “Efficient evaluation of three-phase coexistence lines”, Int. J. Thermophys. 15, 1073-1083 (1994). PDF
• D. A. Kofke, “Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line”, J. Chem. Phys. 98, 4149-4162 (1993). PDF
• D. A. Kofke, A. J. Post, “Hard particles in narrow pores. Transfer-matrix solution and the periodic narrow box”, J. Chem. Phys. 98, 4853-4861 (1993). PDF
• D. A. Kofke, “Gibbs-Duhem integration: A new method for direct evaluation of phase coexistence by molecular simulation”, Mol. Phys. 78, 1331-1336 (1993).
• M. Mehta, D. A. Kofke, “Implementation of the Gibbs ensemble using a thermodynamic model for one of the coexisting phases”, Mol. Phys. 79, 39-52 (1993).
• A. J. Post, D. A. Kofke, “Fluids confined to narrow pores: A low-dimensional approach”, Phys. Rev. A 45, 939-952 (1992). PDF
• D. A. Kofke, “Solid-fluid coexistence in binary hard sphere mixtures by semigrand Monte Carlo simulation”, Mol. Simul. 7, 285-302 (1991).
• D. A. Kofke, “One-and-half-fluid theory: A new approach to conformal solutions”, J. Chem. Phys. 95, 7518-7525 (1991). PDF
• D. A. Kofke, E. D. Glandt, “A composition density functional theory for mixtures based upon an infinitely polydisperse reference. I. Formalism and theory”, J. Chem. Phys. 92, 658-666 (1990). PDF
• D. A. Kofke, E. D. Glandt, “A composition density functional theory for mixtures based upon an infinitely polydisperse reference. II. Freezing in hard sphere mixtures”, J. Chem. Phys. 92, 4417-4425 (1990). PDF
• D. B. Kitchen, F. Hirata, J. D. Westbrook, R. Levy, D. A. Kofke, M. Yarmush, “Conserving energy during molecular dynamics simulations of water, proteins, and proteins in water”, J. Comput. Chem. 11, 1169-1180 (1990).
• D. A. Kofke, E. D. Glandt, “Infinitely polydisperse fluids”, J. Chem. Phys. 90, 439-447 (1989). PDF
• E. D. Glandt, D. A. Kofke, “An efficient algorithm for the computation of pair correlation functions for hard spheres in the Percus-Yevick theory”, Mol. Phys. 64, 125-128 (1988).
• D. A. Kofke, E. D. Glandt, “Monte Carlo simulation of multicomponent equilibria in a semigrand canonical ensemble”, Mol. Phys. 64, 1105-1131 (1988).
• D. A. Kofke, E. D. Glandt, “Nearly monodisperse fluids. I. Monte Carlo simulations of Lennard-Jones particles in a semigrand ensemble”, J. Chem. Phys. 87, 4881-4890 (1987). PDF
• D. A. Kofke, E. D. Glandt, “Monte Carlo simulation of continuous Lennard-Jones mixtures”, Fluid Phase Equilib. 29, 327-335 (1986).