David A. Kofke

Engineering · Physical Sciences

46h-index8.6kcitations210works1.32yr avg
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Research Topics

Phase Equilibria and Thermodynamics(115), Material Dynamics and Properties(67), Spectroscopy and Quantum Chemical Studies(40), Advanced Chemical Physics Studies(38), Advanced Thermodynamics and Statistical Mechanics(30)

Publications210 total

Best Practices for Developing Monte Carlo Methodologies in Molecular Simulations [Article v1.0]
Living Journal of Computational Molecular Science·2025Open Access
Methodical evaluation of Boyle temperatures using Mayer sampling Monte Carlo with application to polymers in implicit solvent
The Journal of Chemical Physics·2024· 2 cited
A Departmental Research Methods Course to Support New Undergraduate Researchers
2024Open Access
Machine Learning for Generating and Analyzing Thermophysical Data: Where We Are and Where We’re Going
Journal of Chemical & Engineering Data·2024· 3 citedOpen Access
Origins of the Failure of the Activity Virial Series
The Journal of Physical Chemistry B·2023· 1 cited
Probabilistic computations of virial coefficients of polymeric structures described by rigid configurations of spherical particles: A fundamental extension of the ZENO program
The Journal of Chemical Physics·2022· 4 cited
Reformulation of expressions for thermoelastic properties of crystals using harmonic mapping
Physical review. B./Physical review. B·2022· 5 cited
Virial equation of state as a new frontier for computational chemistry
The Journal of Chemical Physics·2022· 14 cited
The <i>Journal of Chemical &amp; Engineering Data</i>: Introduction of Topical Sections and Updates from the Editorial Team
Journal of Chemical & Engineering Data·2022· 1 cited
Speed of Sound in Helium-4 from Ab Initio Acoustic Virial Coefficients
Journal of Chemical & Engineering Data·2021· 17 cited
Evaluation of Osmotic Virial Coefficients via Restricted Gibbs Ensemble Simulations, with Support from Gas-Phase Mixture Coefficients
The Journal of Physical Chemistry B·2021· 1 cited
Historical Perspective of the <i>Journal of Chemical</i> <i>&amp; Engineering Data</i>’s Published Topics, 1956–2020
Journal of Chemical & Engineering Data·2021· 1 cited
<i>Journal of Chemical &amp; Engineering Data</i>: Why Change the Cover Page?
Journal of Chemical & Engineering Data·2021
<i>Journal of Chemical &amp; Engineering Data</i>: An Update from the Editorial Team
Journal of Chemical & Engineering Data·2021
Properties of supercritical N<sub>2</sub>, O<sub>2</sub>, CO<sub>2</sub>, and NH<sub>3</sub> mixtures from the virial equation of state
AIChE Journal·2020· 8 cited
pyHMA: A VASP post-processor for precise measurement of crystalline anharmonic properties using harmonically mapped averaging
Computer Physics Communications·2020· 6 cited
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·2020· 7 cited
Cluster integrals and virial coefficients for realistic molecular models
Physical review. E·2020· 10 citedOpen Access
Identifying and estimating bias in overlap-sampling free-energy calculations
Molecular Simulation·2020· 6 cited
Implementation of harmonically mapped averaging in LAMMPS, and effect of potential truncation on anharmonic properties
The Journal of Chemical Physics·2020· 6 cited
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Frequent Co-authors

Andrew J. Schultz(11), Nandou Lu(6), Di Wu(5), Jayant K. Singh(4), Kenneth M. Benjamin(4), Rupal Agrawal(3), Eduardo D. Glandt(2), Peter G. Bolhuis(2), Peter T. Cummings(2), Thomas B. Woolf(2), Jeffrey R. Errington(2), Michael S. Sellers(2), Cemal Basaran(2), Aminata Kone(1), Manoj Mehta(1), Philip J. Camp(1), Carl P. Mason(1), Michael P. Allen(1), A. A. Khare(1), Douglas B. Kitchen(1)