David A. Kofke
#170,321
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American chemical engineer
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David A. Kofkechemistry Degrees
Chemistry
#5143
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#6269
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Chemical Engineering
#712
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#732
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Chemistry
David A. Kofke's Degrees
- PhD Chemical Engineering University of Delaware
- Masters Chemical Engineering University of Delaware
- Bachelors Chemical Engineering University of Delaware
Why Is David A. Kofke Influential?
(Suggest an Edit or Addition)According to Wikipedia, David A. Kofke is an American chemical engineer, currently SUNY Distinguished Professor at State University of New York. He is a Fellow of American Institute of Chemical Engineers.
David A. Kofke's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line (1993) (519)
- Gibbs-Duhem integration: a new method for direct evaluation of phase coexistence by molecular simulation (1993) (301)
- THERMODYNAMIC AND STRUCTURAL PROPERTIES OF MODEL SYSTEMS AT SOLID-FLUID COEXISTENCE. II: MELTING AND SUBLIMATION OF THE LENNARD-JONES SYSTEM (1995) (243)
- Monte Carlo simulation of multicomponent equilibria in a semigrand canonical ensemble (1988) (208)
- ARTICLES On the acceptance probability of replica-exchange Monte Carlo trials (2002) (206)
- Thermodynamic and structural properties of model systems at solid-fluid coexistence: I. Fcc and bcc soft spheres (1995) (173)
- Appropriate methods to combine forward and reverse free-energy perturbation averages (2003) (171)
- Quantitative comparison and optimization of methods for evaluating the chemical potential by molecular simulation (1997) (162)
- Selection of temperature intervals for parallel-tempering simulations. (2005) (161)
- Accuracy of free-energy perturbation calculations in molecular simulation. I. Modeling (2001) (139)
- Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods (2004) (137)
- Freezing of polydisperse hard spheres (1999) (134)
- Mayer sampling: calculation of cluster integrals using free-energy perturbation methods. (2004) (131)
- Phase-space overlap measures. I. Fail-safe bias detection in free energies calculated by molecular simulation. (2005) (127)
- Surface tension and vapor-liquid phase coexistence of the square-well fluid (2003) (119)
- Coexistence diagrams of mixtures by molecular simulation (1994) (117)
- The isotropic–nematic phase transition in uniaxial hard ellipsoid fluids: Coexistence data and the approach to the Onsager limit (1996) (113)
- Phase-space overlap measures. II. Design and implementation of staging methods for free-energy calculations. (2005) (89)
- Free energy methods in molecular simulation (2005) (87)
- Calculation of surface tension via area sampling. (2007) (86)
- Accuracy of free-energy perturbation calculations in molecular simulation. II. Heuristics (2001) (78)
- Conserving energy during molecular dynamics simulations of water, proteins, and proteins in water (1990) (75)
- Higher-order virial coefficients of water models. (2007) (72)
- Precision and accuracy of staged free-energy perturbation methods for computing the chemical potential by molecular simulation (1998) (67)
- Sixth, seventh and eighth virial coefficients of the Lennard-Jones model (2009) (64)
- Nearly monodisperse fluids. I. Monte Carlo simulations of Lennard‐Jones particles in a semigrand ensemble (1987) (56)
- Semigrand Canonical Monte Carlo Simulation; Integration Along Coexistence Lines (1999) (54)
- Solid‐Fluid Equilibrium: Insights from Simple Molecular Models (2007) (52)
- Fourth and fifth virial coefficients of polarizable water. (2009) (51)
- Virial coefficients of polarizable water : Applications to thermodynamic properties and molecular clustering (2007) (45)
- Optimal intermediates in staged free energy calculations (1999) (44)
- Getting the most from molecular simulation (2004) (43)
- Lattice Strain Due to an Atomic Vacancy (2009) (42)
- Improved models for the phase behaviour of hydrogen fluoride: chain and ring aggregates in the SAFT approach and the AEOS model (2002) (42)
- Atomistic modeling of β-Sn surface energies and adatom diffusivity (2010) (42)
- Model for small-sample bias of free-energy calculations applied to Gaussian-distributed nonequilibrium work measurements. (2004) (41)
- Virial coefficients of model alkanes. (2010) (40)
- Fifth to eleventh virial coefficients of hard spheres. (2014) (40)
- Rosenbluth-sampled nonequilibrium work method for calculation of free energies in molecular simulation. (2005) (39)
- Comment on "The incomplete beta function law for parallel tempering sampling of classical canonical systems" [J. Chem. Phys. 120, 4119 (2004)]. (2004) (39)
- Path-integral Mayer-sampling calculations of the quantum Boltzmann contribution to virial coefficients of helium-4. (2012) (39)
- Solid-Fluid Coexistence in Binary Hard Sphere Mixtures by Semigrand Monte Carlo Simulation (1991) (38)
- Hard particles in narrow pores. Transfer-matrix solution and the periodic narrow box (1993) (38)
- An asymptotically consistent approximant method with application to soft- and hard-sphere fluids. (2012) (37)
- Erratum: "On the acceptance probability of replica-exchange Monte Carlo trials" [J. Chem. Phys. 117, 6911 (2002)] (2004) (36)
- Gas-phase molecular clustering of TIP4P and SPC/E water models from higher-order virial coefficients (2006) (36)
- A general-purpose biasing scheme for Monte Carlo simulation of associating fluids (2001) (35)
- βSn grain boundary structure and self-diffusivity via molecular dynamics simulation (2010) (34)
- Using overlap and funnel sampling to obtain accurate free energies from nonequilibrium work measurements. (2004) (33)
- Molecular simulation in a pseudo grand canonical ensemble (1995) (33)
- Asymmetric bias in free-energy perturbation measurements using two Hamiltonian-based models. (2004) (32)
- Molecular simulation study of miscibility of ternary and quaternary InGaAlN alloys (2004) (31)
- Comprehensive high-precision high-accuracy equation of state and coexistence properties for classical Lennard-Jones crystals and low-temperature fluid phases. (2018) (30)
- Eighth to sixteenth virial coefficients of the Lennard-Jones model. (2015) (29)
- Molecular simulation study of miscibility in InxGa1-xN ternary alloys (2004) (29)
- On the sampling requirements for exponential-work free-energy calculations (2006) (29)
- Mayer-sampling Monte Carlo calculations of uniquely flexible contributions to virial coefficients. (2011) (27)
- A comparison of molecular-based models to determine vapor–liquid phase coexistence in hydrogen fluoride (1999) (27)
- Mayer Sampling Monte Carlo calculation of virial coefficients on graphics processors (2013) (26)
- Semiclassical fifth virial coefficients for improved ab initio helium-4 standards (2012) (25)
- Infinitely polydisperse fluids (1989) (24)
- Etomica: An object‐oriented framework for molecular simulation (2015) (24)
- Reformulation of Ensemble Averages via Coordinate Mapping. (2016) (23)
- VAPOR-LIQUID EQUILIBRIA AND HEAT EFFECTS OF HYDROGEN FLUORIDE FROM MOLECULAR SIMULATION (1998) (22)
- Hydrogen fluoride phase behavior and molecular structure: A QM/MM potential model approach (2003) (21)
- Web-based technologies for teaching and using molecular simulation (2002) (21)
- Effect of Cu and Ag solute segregation on βSn grain boundary diffusivity (2011) (21)
- Quantifying Computational Effort Required for Stochastic Averages. (2014) (21)
- Very fast averaging of thermal properties of crystals by molecular simulation. (2015) (21)
- Accurate and precise ab initio anharmonic free-energy calculations for metallic crystals: Application to hcp Fe at high temperature and pressure (2017) (20)
- THE EFFECT OF TRUNCATION AND SHIFT ON VIRIAL COEFFICIENTS OF LENNARD-JONES POTENTIALS (2010) (20)
- Communication: Analytic continuation of the virial series through the critical point using parametric approximants. (2015) (20)
- Vapor-phase metastability and condensation via the virial equation of state with extrapolated coefficients (2016) (19)
- Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation. (2010) (19)
- Virial coefficients, equation of state, and solid–fluid coexistence for the soft sphere model (2011) (19)
- Molecular simulation study of effect of molecular association on vapor-liquid interfacial properties. (2004) (19)
- Virial Coefficients and Equations of State for Hard Polyhedron Fluids. (2017) (18)
- Critical isotherms from virial series using asymptotically consistent approximants (2014) (18)
- Calculation of inhomogeneous-fluid cluster expansions with application to the hard-sphere∕hard-wall system. (2013) (17)
- A comparative study of methods to compute the free energy of an ordered assembly by molecular simulation. (2013) (17)
- Suitability of umbrella- and overlap-sampling methods for calculation of solid-phase free energies by molecular simulation. (2010) (17)
- Harmonically Assisted Methods for Computing the Free Energy of Classical Crystals by Molecular Simulation: A Comparative Study. (2017) (16)
- Improved Thermodynamic Equation of State for Hydrogen Fluoride (1999) (16)
- Variational formula for the free energy based on incomplete sampling in a molecular simulation. (2003) (16)
- Molecular‐based virial coefficients of CO2‐H2O mixtures (2015) (15)
- Hydrogen fluoride phase behavior and molecular structure: Ab initio derived potential models (2003) (15)
- Virial coefficients of Lennard-Jones mixtures. (2009) (15)
- Modeling the Monte Carlo simulation of associating fluids (1999) (15)
- Evaluation of bridge-function diagrams via Mayer-sampling Monte Carlo simulation. (2005) (15)
- Force-sampling methods for density distributions as instances of mapped averaging (2019) (15)
- Integral-equation theories and Mayer-sampling Monte Carlo: a tandem approach for computing virial coefficients of simple fluids (2011) (14)
- Monte Carlo and cell model calculations for the solid—fluid phase behaviour of the triangle-well model (2002) (14)
- Efficient evaluation of three-phase coexistence lines (1994) (14)
- Monte carlo simulation of continuous Lennard-Jones mixtures (1986) (13)
- Numerical study of freezing in polydisperse colloidal suspensions (1996) (13)
- Molecular Simulation Study of the Vapor–Liquid Interfacial Behavior of a Dimer-forming Associating Fluid (2004) (13)
- Effects of thermostatting in molecular dynamics on anharmonic properties of crystals: Application to fcc Al at high pressure and temperature. (2018) (13)
- Virial Coefficients of Helium-4 from Ab Initio-Based Molecular Models (2019) (12)
- Second through fifth virial coefficients for model methane–ethane mixtures (2013) (12)
- Implementation of the Gibbs ensemble using a thermodynamic model for one of the coexisting phases (1993) (12)
- Combined temperature and density series for fluid-phase properties. II. Lennard-Jones spheres. (2019) (11)
- Thermal properties of hydrogen fluoride from EOS + association model (1997) (11)
- Alternatives to conventional ensemble averages for thermodynamic properties (2019) (11)
- Simulation of adsorption of liquid mixtures of N2 and O2 in a model faujasite cavity at 77.5 K (1996) (11)
- Solute Effects on β-Sn Grain Boundary Energy and Shear Stress (2011) (10)
- Interpolation of virial coefficients (2009) (10)
- Evaluation of a Locus of Azeotropes by Molecular Simulation (1999) (10)
- An efficient algorithm for the computation of pair correlation functions for hard spheres in the Percus-Yevick theory (1988) (10)
- Fugacity coefficients of saturated water from molecular simulation (2003) (9)
- Combined temperature and density series for fluid-phase properties. I. Square-well spheres. (2015) (9)
- Virial equation of state of water based on Wertheim's association theory. (2012) (9)
- Interpreting gas-saturation vapor-pressure measurements using virial coefficients derived from molecular models (2014) (8)
- Modeling solubility in supercritical fluids via the virial equation of state (2010) (8)
- Free energy and concentration of crystalline vacancies by molecular simulation (2018) (8)
- Self-referential method for calculation of the free energy of crystals by Monte Carlo simulation. (2002) (8)
- Mayer-sampling Monte Carlo calculations of methanol virial coefficients (2010) (8)
- Thermodynamic Properties of Supercritical CO2/CH4 Mixtures from the Virial Equation of State (2016) (7)
- Molecular simulation study of the effect of pressure on the vapor-liquid interface of the square-well fluid. (2005) (7)
- Convection-diffusion of solutes in media with piecewise constant transport properties (1996) (7)
- Accelerating Molecular Dynamics Simulations with GPUs (2008) (7)
- Three-body effects in hydrogen fluoride: survey of potential energy surfaces (2006) (7)
- The rate of convergence of the virial series in confined systems (2015) (7)
- Perspective: Free Energies and Phase Equilibria (2005) (7)
- UB association bias algorithm applied to the simulation of hydrogen fluoride (2002) (7)
- Alternative ensemble averages in molecular dynamics simulation of hard spheres (2019) (6)
- Effect of monovacancies on the relative stability of fcc and hcp hard-sphere crystals. (2005) (6)
- Elastic constants and the effect of strain on monovacancy concentration in fcc hard-sphere crystals (2004) (6)
- Heat Effects of Hydrogen Fluoride from Two Thermodynamic Models (1998) (6)
- Erratum: Mayer Sampling: Calculation of Cluster Integrals Using Free-Energy Perturbation Methods [Phys. Rev. Lett. 92 , 220601 (2004)] (2005) (6)
- Efficient calculation of α- and β-nitrogen free energies and coexistence conditions via overlap sampling with targeted perturbation. (2011) (6)
- Editorial: Molecular Modeling and Simulation in JCED (2016) (6)
- Evaluation of second and third dielectric virial coefficients for non-polarisable molecular models (2017) (6)
- A composition density functional theory for mixtures based upon an infinitely polydisperse reference. I. Formalism and theory (1990) (5)
- Trimer based polarization as a multibody molecular model. Application to hydrogen fluoride. (2005) (5)
- No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions (2018) (5)
- Molecular based modeling of associating fluids via calculation of Wertheim cluster integrals. (2010) (5)
- Effects of Finite Size and Proton Disorder on Lattice-Dynamics Estimates of the Free Energy of Clathrate Hydrates (2015) (5)
- Foundations of Molecular Modeling and Simulation: Select Papers from FOMMS 2015 (2015) (5)
- Quantum virial coefficients of molecular nitrogen (2017) (4)
- Molecular Calculation of the Critical Parameters of Classical Helium. (2020) (4)
- Identifying and estimating bias in overlap-sampling free-energy calculations (2020) (4)
- Liquid-Phase Activity Coefficients for Saturated HF/H2O Mixtures with Vapor-Phase Nonidealities Described by Molecular Simulation (2004) (4)
- An Eclipse-based environment for molecular simulation (2005) (4)
- Free-energy calculations for fluid and solid phases by molecular simulation (2002) (4)
- Chapter 4 – Thermodynamic Integration Along Coexistence Lines (1999) (4)
- Perturbation Solution to the Convection-Diffusion Equation with Moving Fronts (1997) (4)
- Algorithm for constant-pressure Monte Carlo simulation of crystalline solids. (2011) (4)
- Implementation of harmonically mapped averaging in LAMMPS, and effect of potential truncation on anharmonic properties. (2020) (3)
- Exact solution for the singlet density distributions and second-order correlations of normal-mode coordinates for hard rods in one dimension (1999) (3)
- 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)]. (2020) (3)
- Highlighting 10 Years of NIST Cooperation and Service to the Thermophysical Properties Data Community (2019) (3)
- Speed of Sound in Helium-4 from Ab Initio Acoustic Virial Coefficients (2021) (3)
- Direct orientation sampling of diatomic molecules for path integral Monte Carlo calculation of fully quantum virial coefficients (2017) (3)
- Self-diffusion in the nematic and smectic A phases of an aligned fluid of hard spherocylinders (1994) (3)
- A composition density functional theory for mixtures based upon an infinitely polydisperse reference. II. Freezing in hard sphere mixtures (1990) (3)
- pyHMA: A VASP post-processor for precise measurement of crystalline anharmonic properties using harmonically mapped averaging (2021) (3)
- Calculation of high-order virial coefficients for the square-well potential. (2016) (3)
- Cluster integrals and virial coefficients for realistic molecular models. (2020) (3)
- Tracer diffusion in perfectly aligned liquid crystalline phases Kinetic theory and molecular dynamics simulations (1997) (2)
- Potential for use of liquid crystals as dynamically tunable electrophoretic media (1997) (2)
- Electric-field mapped averaging for the dielectric constant (2018) (2)
- A theory for the 1-1/2 fluid (1995) (2)
- Molecular-Based Virial Coefficients of CO 2H 2 O Mixtures (2015) (2)
- Convection-diffusion of solutes in dynamic media (1997) (2)
- Dynamics and Thermodynamics in Hierarchically Organized Systems: Applications in Physics, Biology and Economics (1991) (2)
- Reformulation of expressions for thermoelastic properties of crystals using harmonic mapping (2022) (2)
- No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions (2018) (1)
- Evaluation of Osmotic Virial Coefficients via Restricted Gibbs Ensemble Simulations, with Support from Gas-Phase Mixture Coefficients. (2021) (1)
- Historical Perspective of the Journal of Chemical & Engineering Data’s Published Topics, 1956–2020 (2021) (1)
- Solder joint grain boundary structure and diffusivity via molecular dynamics simulations (2012) (1)
- Introducing the “Emerging Investigators” Special Issue (2018) (1)
- One‐and‐a‐half‐fluid theory: A new approach to conformal solutions (1991) (1)
- Introducing JCED’s Latin America Special Issue (2019) (1)
- Properties of supercritical N 2 , O 2 , CO 2 , and NH 3 mixtures from the virial equation of state (2020) (1)
- Transformation and topological reduction of cluster expansions usingm-bonds (1995) (1)
- Peer Review Appreciation at JCED (2018) (1)
- A comparison of some variational formulas for the free energy as applied to hard-sphere crystals (2002) (1)
- Virial equation of state as a new frontier for computational chemistry. (2022) (1)
- The Journal of Chemical & Engineering Data: Introduction of Topical Sections and Updates from the Editorial Team (2022) (1)
- Higher-Order Virial Coefficients of Water Models Kenneth (1)
- A new frontier for quantum chemistry: cluster integrals for realistic molecular models: SUPPORTING INFORMATION (2020) (0)
- Crystal structure of Earth's inner core: A first-principles study (2017) (0)
- Journal of Chemical & Engineering Data: Why Change the Cover Page? (2021) (0)
- Editorial (2019) (0)
- Implementing Harmonically Mapped Averaging Methods on Popular Molecular Simulation Platforms (2018) (0)
- Strain energy change due to an atomic defect in solder alloy lattice (2007) (0)
- Journal of Chemical & Engineering Data: An Update from the Editorial Team (2021) (0)
- Origins of the Failure of the Activity Virial Series. (2023) (0)
- Probabilistic computations of virial coefficients of polymeric structures described by rigid configurations of spherical particles: A fundamental extension of the ZENO program. (2022) (0)
- Quantum Virial Coefficients via Path Integral Monte Carlo with Semi-classical Beads (2015) (0)
- Efficient Evaluation of Three-Phase Coexistence Lines 1 (0)
- CESL - The chemical engineering simulation laboratory (1996) (0)
- BIOLOGICAL ENGINEERING 1. IN SILICO SIMULATION OF GENOME-SCALE INTRACELLULAR FLUX MODELS FOR ENGINEERING PHENYLPROPANOID BIOSYNTHESIS IN ESCHERICHIA COLI (2006) (0)
- COMMENTS ON: CONVECTION-DIFFUSION OF SOLUTES IN MEDIA WITH PIECEWISE CONSTANT TRANSPORT PROPERTIES. AUTHORS' REPLY (1999) (0)
- First-principles Anharmonic Free-Energy Calculation of Iron Up to Core Conditions: Implications for Earth Inner Core Crystal Structure (2019) (0)
- Chemical Engineering at SUNY Buffalo (1994) (0)
- Evidence for harmonic behaviour in hard particle smectic A phases (1997) (0)
- Mixed-precision models for calculation of high-order virial coefficients on GPUs (2014) (0)
- Molecular Simulation for the Classroom (2007) (0)
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