A. Schultz

发表

Molecular-Based Virial Coefficients of CO 2H 2 O Mixtures

D. Kofke, A. Harvey, A. Schultz, 2015 .

Molecular‐based virial coefficients of CO2‐H2O mixtures

D. Kofke, A. Harvey, A. Schultz, 2015 .

Solder joint grain boundary structure and diffusivity via molecular dynamics simulations

D. Kofke, C. Basaran, A. Schultz, 2012, 13th InterSociety Conference on Thermal and Thermomechanical Phenomena in Electronic Systems.

Effect of Cu and Ag solute segregation on βSn grain boundary diffusivity

D. Kofke, C. Basaran, A. Schultz, 2011 .

βSn grain boundary structure and self-diffusivity via molecular dynamics simulation

Cemal Basaran, David A. Kofke, Andrew J. Schultz, 2010 .

Accurate and precise ab initio anharmonic free-energy calculations for metallic crystals: Application to hcp Fe at high temperature and pressure

Sabry G. Moustafa, Sabry G Moustafa, D. Kofke, 2017 .

Atomistic modeling of β-Sn surface energies and adatom diffusivity

D. Kofke, C. Basaran, A. Schultz, 2010 .

Thermodynamic Properties of Supercritical CO2/CH4 Mixtures from the Virial Equation of State

D. Kofke, A. Schultz, Shu Yang, 2016 .

Interpreting gas-saturation vapor-pressure measurements using virial coefficients derived from molecular models

D. Kofke, A. Harvey, A. Schultz, 2014 .

Mayer-sampling Monte Carlo calculations of uniquely flexible contributions to virial coefficients.

D. Kofke, A. Schultz, K. Shaul, 2011, The Journal of chemical physics.

Virial coefficients of model alkanes.

D. Kofke, A. Schultz, 2010, The Journal of chemical physics.

Mayer-sampling Monte Carlo calculations of methanol virial coefficients

D. Kofke, A. Schultz, K. Shaul, 2010 .

Integral-equation theories and Mayer-sampling Monte Carlo: a tandem approach for computing virial coefficients of simple fluids

D. Kofke, A. Schultz, A. Perera, 2011 .

Fifth to eleventh virial coefficients of hard spheres.

D. Kofke, A. Schultz, 2014, Physical review. E, Statistical, nonlinear, and soft matter physics.

Molecular Calculation of the Critical Parameters of Classical Helium.

Richard A. Messerly, D. Kofke, A. Harvey, 2020, Journal of chemical and engineering data.

Force-sampling methods for density distributions as instances of mapped averaging

D. Kofke, A. Schultz, Apoorva Purohit, 2019, Molecular Physics.

Second through fifth virial coefficients for model methane–ethane mixtures

D. Kofke, A. Schultz, Hyenki Kim, 2013 .

Reformulation of expressions for thermoelastic properties of crystals using harmonic mapping

Sabry G. Moustafa, D. Kofke, A. Schultz, 2022, Physical Review B.

Coupled Monte Carlo and Molecular Dynamics Simulations on Interfacial Properties of Antifouling Polymer Membranes.

A. Schultz, J. Errington, Yiqi Chen, 2021, The journal of physical chemistry. B.

Properties of supercritical N 2 , O 2 , CO 2 , and NH 3 mixtures from the virial equation of state

D. Kofke, A. Schultz, N. Gokul, 2020 .

Virial equation of state of water based on Wertheim's association theory.

D. Kofke, A. Schultz, Hyenki Kim, 2012, The journal of physical chemistry. B.

Virial coefficients of Lennard-Jones mixtures.

D. Kofke, A. Schultz, 2009, The Journal of chemical physics.

Vapor-phase metastability and condensation via the virial equation of state with extrapolated coefficients

D. Kofke, A. Schultz, 2016 .

Virial coefficients of polarizable water : Applications to thermodynamic properties and molecular clustering

David A. Kofke, D. Kofke, A. Schultz, 2007 .

Gas-phase molecular clustering of TIP4P and SPC/E water models from higher-order virial coefficients

D. Kofke, A. Schultz, Kenneth M Benjamin, 2006 .

Interpolation of virial coefficients

D. Kofke, A. Schultz, 2009 .

Speed of Sound in Helium-4 from Ab Initio Acoustic Virial Coefficients

D. Kofke, A. Schultz, N. Gokul, 2021, Journal of Chemical & Engineering Data.

Cluster integrals and virial coefficients for realistic molecular models.

David A. Kofke, Andrew J. Schultz, Richard J. Wheatley, 2020, Physical review. E.

Evaluation of second and third dielectric virial coefficients for non-polarisable molecular models

D. Kofke, A. Schultz, Shu Yang, 2017 .

Quantum virial coefficients of molecular nitrogen

R. Subramanian, D. Kofke, A. Schultz, 2017 .

Combined temperature and density series for fluid-phase properties. I. Square-well spheres.

D. Kofke, A. Schultz, J. Elliott, 2015, The Journal of chemical physics.

Communication: Analytic continuation of the virial series through the critical point using parametric approximants.

D. Kofke, A. Schultz, N. Barlow, 2015, The Journal of chemical physics.

Eighth to sixteenth virial coefficients of the Lennard-Jones model.

D. Kofke, A. Schultz, Chao Feng, 2015, The Journal of chemical physics.

Etomica: An object‐oriented framework for molecular simulation

David A. Kofke, Andrew J. Schultz, D. Kofke, 2015, J. Comput. Chem..

The rate of convergence of the virial series in confined systems

D. Kofke, A. Schultz, J. Errington, 2015 .

Quantum Virial Coefficients via Path Integral Monte Carlo with Semi-classical Beads

Ramachandran Subramanian, Andrew J. Schultz, David A. Kofke, 2015, FOMMS.

Mixed-precision models for calculation of high-order virial coefficients on GPUs

Chao Feng, David Kofke, Andrew Schultz, 2014, 2014 21st International Conference on High Performance Computing (HiPC).

Critical isotherms from virial series using asymptotically consistent approximants

D. Kofke, A. Schultz, N. Barlow, 2014 .

Calculation of inhomogeneous-fluid cluster expansions with application to the hard-sphere∕hard-wall system.

D. Kofke, A. Schultz, J. Errington, 2013, The Journal of chemical physics.

Mayer Sampling Monte Carlo calculation of virial coefficients on graphics processors

Vipin Chaudhary, David A. Kofke, Andrew J. Schultz, 2013 .

An asymptotically consistent approximant method with application to soft- and hard-sphere fluids.

D. Kofke, A. Schultz, N. Barlow, 2012, The Journal of chemical physics.

Virial coefficients, equation of state, and solid–fluid coexistence for the soft sphere model

T. B. Tan, D. Kofke, A. Schultz, 2011 .

Modeling solubility in supercritical fluids via the virial equation of state

D. Kofke, A. Schultz, Shu Yang, 2010 .

THE EFFECT OF TRUNCATION AND SHIFT ON VIRIAL COEFFICIENTS OF LENNARD-JONES POTENTIALS

David A. Kofke, Andrew J. Schultz, D. Kofke, 2010 .

Sixth, seventh and eighth virial coefficients of the Lennard-Jones model

David A. Kofke, Andrew J. Schultz, D. Kofke, 2009 .

Solute Effects on β-Sn Grain Boundary Energy and Shear Stress

D. Kofke, C. Basaran, A. Schultz, 2011 .

Lattice Strain Due to an Atomic Vacancy

D. Kofke, C. Basaran, A. Schultz, 2009, International journal of molecular sciences.

No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions

Sabry G. Moustafa, D. Kofke, A. Schultz, 2018, Scientific Reports.

No system-size anomalies in entropy of bcc iron at Earth’s inner-core conditions

Sabry G. Moustafa, D. Kofke, A. Schultz, 2018, Scientific Reports.

Comprehensive high-precision high-accuracy equation of state and coexistence properties for classical Lennard-Jones crystals and low-temperature fluid phases.

Andrew J Schultz, David A Kofke, D. Kofke, 2018, The Journal of chemical physics.

Fourth and fifth virial coefficients of polarizable water.

D. Kofke, A. Schultz, Kenneth M. Benjamin, 2009, The journal of physical chemistry. B.

Higher-order virial coefficients of water models.

D. Kofke, J. Singh, A. Schultz, 2007, The journal of physical chemistry. B.

A deep neural network model for packing density predictions and its application in the study of 1.5 million organic molecules

Mojtaba Haghighatlari, Aditya Sonpal, A. Schultz, 2019, Chemical science.

pyHMA: A VASP post-processor for precise measurement of crystalline anharmonic properties using harmonically mapped averaging

David A. Kofke, Andrew J. Schultz, Sabry G. Moustafa, 2021, Comput. Phys. Commun..

Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations

Daniel M. Zuckerman, Andrew J. Schultz, Alan Grossfield, 2018 .

Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations [Article v1.0].

Alan Grossfield, Daniel M Zuckerman, Paul N Patrone, 2018, Living journal of computational molecular science.

Suitability of umbrella- and overlap-sampling methods for calculation of solid-phase free energies by molecular simulation.

T. B. Tan, D. Kofke, A. Schultz, 2010, The Journal of chemical physics.

Effects of Finite Size and Proton Disorder on Lattice-Dynamics Estimates of the Free Energy of Clathrate Hydrates

Sabry G. Moustafa, D. Kofke, A. Schultz, 2015 .

Virial Coefficients and Equations of State for Hard Polyhedron Fluids.

M. Engel, S. Glotzer, M. E. Irrgang, 2017, Langmuir : the ACS journal of surfaces and colloids.

A comparative study of methods to compute the free energy of an ordered assembly by molecular simulation.

Sabry G. Moustafa, D. Kofke, A. Schultz, 2013, The Journal of chemical physics.

Electric-field mapped averaging for the dielectric constant

D. Kofke, A. Schultz, Weisong Lin, 2018, Fluid Phase Equilibria.

Application of the interface potential approach for studying wetting behavior within a molecular dynamics framework.

Jeffrey R Errington, Karnesh Jain, Andrew J Schultz, 2019, The Journal of chemical physics.

Combined temperature and density series for fluid-phase properties. II. Lennard-Jones spheres.

D. Kofke, A. Schultz, J. Elliott, 2019, The Journal of chemical physics.

Reformulation of Ensemble Averages via Coordinate Mapping.

Andrew J Schultz, David A Kofke, Weisong Lin, 2016, Journal of chemical theory and computation.

Direct orientation sampling of diatomic molecules for path integral Monte Carlo calculation of fully quantum virial coefficients

R. Subramanian, D. Kofke, A. Schultz, 2017 .

Alternatives to conventional ensemble averages for thermodynamic properties

Andrew J. Schultz, David A. Kofke, D. Kofke, 2019, Current Opinion in Chemical Engineering.

Construction of the interface potential from a series of canonical ensemble simulations.

A. Schultz, J. Errington, Karnesh Jain, 2019, The Journal of chemical physics.

Free energy and concentration of crystalline vacancies by molecular simulation

Sabry G. Moustafa, D. Kofke, A. Schultz, 2018, Molecular Physics.

Identifying and estimating bias in overlap-sampling free-energy calculations

D. Kofke, A. Schultz, 2020 .

Accelerating Molecular Dynamics Simulations with GPUs

David Kofke, Andrew Schultz, John Paul Walters, 2008, PDCCS.

Path-integral Mayer-sampling calculations of the quantum Boltzmann contribution to virial coefficients of helium-4.

D. Kofke, A. Schultz, K. Shaul, 2012, The Journal of chemical physics.

Very fast averaging of thermal properties of crystals by molecular simulation.

Sabry G. Moustafa, D. Kofke, A. Schultz, 2015, Physical review. E, Statistical, nonlinear, and soft matter physics.

Efficient calculation of temperature dependence of solid-phase free energies by overlap sampling coupled with harmonically targeted perturbation.

T. B. Tan, D. Kofke, A. Schultz, 2010, The Journal of chemical physics.

Harmonically Assisted Methods for Computing the Free Energy of Classical Crystals by Molecular Simulation: A Comparative Study.

Sabry G. Moustafa, D. Kofke, A. Schultz, 2017, Journal of chemical theory and computation.

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)].

D. Kofke, A. Schultz, 2020, The Journal of chemical physics.

Quantifying Computational Effort Required for Stochastic Averages.

Andrew J Schultz, David A Kofke, D. Kofke, 2014, Journal of chemical theory and computation.

Semiclassical fifth virial coefficients for improved ab initio helium-4 standards

D. Kofke, M. Moldover, A. Schultz, 2012 .

Molecular based modeling of associating fluids via calculation of Wertheim cluster integrals.

D. Kofke, A. Schultz, Hyenki Kim, 2010, The journal of physical chemistry. B.

Efficient single-run implementation of generalized Einstein relation to compute transport coefficients: A binary-based time sampling.

Sabry G. Moustafa, A. Schultz, Jack F. Douglas, 2024, The Journal of chemical physics.