David A. Kofke Citation name: Kofke, D. A. Affiliation: University at Buffalo, The State University of New York State: NY Country: USA Sessions chaired or co-chaired:CACHE Symposium: Honoring Award Recipients2010 Annual Meeting In Honor of Peter Monson II (Invited Talks)2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)Authored:(68b) Improving the Efficiency of Virial-Coefficient Calculations: a Hybrid Approach Employing Integral-Equation Theories and Mayer-Sampling Monte CarloKatherine R. SchadelDavid A. Kofke2009 Annual Meeting (386b) Development of a Molecular Based Computational Approach for Compressed and Supercritical FluidsDavid A. KofkeHye Min Kim2009 Annual Meeting (172f) Molecular Modeling Task Force UpdateDavid A. Kofke2009 Annual Meeting (53b) Atomistic Modeling of Tin Surface and Grain Boundary DiffusionMichael S. SellersDavid A. KofkeCemal Basaran2009 Annual Meeting (180r) Consideration of the Entropy in the Prediction of Stable Crystalline PolymorphsTai Boon TanNancy CribbinAndrew SchultzDavid A. Kofke2009 Annual Meeting (52e) Efficient, Precise and Accurate Methods of Calculating Solid-Phase Free Energies by Molecular SimulationTai Boon TanDavid A. Kofke2011 Annual Meeting (148b) Molecular Simulation Modules for Instruction In Thermodynamics, Transport, Kinetics, and MaterialsDavid A. Kofke2011 Annual Meeting (128b) Molecular Based Modeling of Polarizable Water Via Calculation of Cluster Integrals Based On Wertheim's Association TheoryHye Min KimDavid A. Kofke2011 Annual Meeting (289e) Monte Carlo Calculations of the Virial Coefficients for Development of Potential ModelsKatherine R. S. ShaulDavid A. Kofke2011 Annual Meeting Asee/Cache Award PresentationDavid A. Kofke2011 Annual Meeting (253u) Mapped Averaging for Highly Efficient Evaluation of Fluid-Phase Properties By Molecular SimulationDavid A. KofkeAndrew J. SchultzWeisong LinAkshara Goyal2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)(153d) Modeling of Near-Critical and Supercritical Properties Via the Virial Equation of StateShu YangNavneeth GokulAndrew J. SchultzDavid A. Kofke2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)(595f) Making Molecular Modeling and Simulation a Mainstream Source of Data for Chemical Engineering ApplicationsDavid A. KofkeJ. Ilja SiepmannJoan F. Brennecke2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)(156e) Harmonically-Mapped Averaging Applied to Lennard-Jones Crystal PhaseAndrew J. SchultzApoorva PurohitDavid A. Kofke2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)(666h) First-Principles Phase Diagrams: Iron at Earth’s Inner Core Conditions with Full Inclusion of Anharmonic and Finite-Size EffectsSabry G. MoustafaAndrew J. SchultzEva ZurekDavid A. Kofke2016 AIChE Annual Meeting (ISBN: 978-0-8169-1097-7)(620a) Molecular Based Modeling of Associating Fluids Via Calculation of Wertheim Cluster IntegralsHye Min KimAndrew J. SchultzDavid A. Kofke2010 Annual Meeting (686a) Computation of Virial Coefficients for Quantum-Mechanical Models Employing the Becke-Johnson Model of DispersionKatherine R. S. ShaulAndrew J. SchultzDavid A. Kofke2010 Annual Meeting (191ad) Faster Computation of Virial Coefficients Via Mayer-Sampling Monte Carlo, Integral-Equation Theories, and Graphics Processing UnitsKatherine R. S. ShaulSrihari G. SankararamanAndrew SchultzDavid A. Kofke2010 Annual Meeting (685b) Mapped Averaging Methods for Accurate and Precise Evaluation of Free Energies and Other Properties By Molecular SimulationWeisong LinAkshara GoyalSabry G. MoustafaAndrew J. SchultzDavid A. Kofke2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(708e) Evaluation of Virial Coefficients and Their Temperature Derivatives for Multibody Potential ModelsNavneeth GokulAndrew J. SchultzDavid A. KofkeHainam DoRichard J. Wheatley2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(392c) Evaluation of Defect Concentrations in Crystalline Systems Via Molecular SimulationApoorva PurohitAndrew J. SchultzJeffrey ErringtonDavid A. Kofke2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(736d) Interactive Extensible Molecular Simulations with EtomicaAndrew J. SchultzAlexander D. KofkeDavid A. Kofke2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(1g) Quantifying Uncertainty in Molecular SimulationsDavid A. KofkeAndrew J. Schultz2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(76f) Martin Yarmush Placeholder 4David A. Kofke2017 Annual Meeting (ISBN: 978-0-8169-1102-8)(208c) Critical Properties Extracted From Virial Series Using Approximants Consistent With Universal Scaling-LawsNathaniel S. BarlowAndrew J. SchultzDavid A. KofkeSteven J. Weinstein2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)(334a) Evaluation of Thermodynamic Properties of Gas Mixtures Via the Virial Equation of State With Accurate Molecular ModelsShu YangAndrew J. SchultzDavid A. Kofke2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)(591e) Calculation of Virial Coefficients On Graphics ProcessorsDavid A. KofkeAndrew J. SchultzNathaniel S. BarlowVipin ChaudharyChao Feng2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)(629e) Virial Coefficient Theory for Adsorption of Gas MixturesJung Ho YangAndrew J. SchultzJeffrey R. ErringtonDavid A. Kofke2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)(384h) Efficient Calculation of Solid-Fluid and Solid-Solid Coexistence, Including Consideration of Point DefectsSabry MoustafaDavid A. KofkeAndrew J. Schultz2013 AIChE Annual Meeting (ISBN: 978-0-8169-1110-3)(372q) A Web-Based Database-Driven Assessment Management ToolAndrew J. SchultzChristine HumanDavid A. KofkeJeffrey R. Errington2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(476d) Computational Cluster-Integral Methods for SolutionsAkshara GoyalAndrew J. SchultzDavid A. Kofke2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(683h) Implementation of Harmonically Mapped Averaging Methods in Popular Molecular Simulation CodebasesApoorva PurohitSabry G. MoustafaArpit BansalAndrew J. SchultzDavid A. Kofke2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(508d) Computing Virial Coefficients to Assess the Accuracy of Intermolecular PotentialsNavneeth GokulAndrew J. SchultzDavid A. Kofke2018 AIChE Annual Meeting (ISBN: 978-0-8169-1108-0)(382x) Molecular Calculation of the Critical Parameters of Classical HeliumAllan H. HarveyRichard A. MesserlyNavneeth GokulAndrew J. SchultzDavid A. Kofke2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)(63a) Experimental Validation of 2- and 3-Body Ab Initio Potentials for Helium-4 Via Second to Seventh Virial CoefficientsNavneeth GokulDavid A. KofkeAndrew J. Schultz2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)(746c) [Invited Talk] Quantifying Dynamic Heterogeneity of Glasses: Percolation PerspectiveDavid A. KofkeSabry G. MoustafaAndrew J. SchultzJack F. DouglasFrancis W. Starr2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)(482d) Mapped-Averaging Formulations for Evaluation of Singlet and Multibody Density DistributionsApoorva PurohitAndrew J. SchultzAndrij TrokhymchukDavid A. Kofke2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)(161f) A Software Module for Calculation of Virial Coefficients of MacromoleculesArpit BansalAndrew J. SchultzDavid A. KofkeJack F. Douglas2019 AIChE Annual Meeting (ISBN: 978-0-8169-1112-7)