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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 supplementary info 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 supplementary info 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 supplementary info 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 supplementary info 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 supplementary info 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 supplementary info 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 supplementary info 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 supplementary info 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 supplementary info R. Subramanian, A. J. Schultz, D. A. Kofke, “Quantum virial coefficients of molecular nitrogen ”, Mol. Phys. 115 , 869-878 (2017). PDF supplementary info 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 supplementary info 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 supplementary info 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 supplementary info A. J. Schultz, D. A. Kofke, A. H. Harvey, “Molecular-based virial coefficients of CO2-H2O mixtures ”, AIChE J. 61 , 3029-3037 (2015). PDF supplementary info 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 supplementary info 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 supplementary info 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 supplementary info 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).