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Publications
Proceedings
2011 Annual Meeting
Engineering Sciences and Fundamentals
Development of Intermolecular Potential Models
2011 Annual Meeting
Session: Development of Intermolecular Potential Models
Chair
Shirts, M. R.
, University of Virginia
Co-Chair
Jayaraman, S.
, Sandia National Laboratories
Presentations
12:30 PM
(289a) Efficient Determination of Force Field Parameters Using a Physically Based Equation of State
Vlugt, T.
12:47 PM
(289b) Force Field Development for Uranyl Systems
Rai, N.
01:04 PM
(289c) Ensuring Reliability, Reproducibility and Transferability In Atomistic Simulations: The Knowledgebase of Interatomic Models (openKIM.org)
Tadmor, E. B.
,
Elliott, R. S.
,
Sethna, J. P.
,
Miller, R. E.
,
Becker, C. A.
,
Wennblom, T. J.
,
Smirichinski, V.
01:19 PM
(289d) KIM Application Programmming Interface As a Standard for Molecular Simulations
Smirichinski, V.
,
Elliott, R. S.
,
Tadmor, E. B.
,
Sethna, J. P.
,
Miller, R. E.
,
Becker, C. A.
01:34 PM
(289e) Monte Carlo Calculations of the Virial Coefficients for Development of Potential Models
Shaul, K. R. S.
,
Kofke, D.
01:51 PM
(289f) Reliability of Embedded-Atom Potentials for Boiling Points of Metals
Gelb, L.
,
Chakraborty, S. N.
02:08 PM
(289g) Development of the TraPPE Force Field for Substituted Arenes, Heteroarenes, and Cyclic Alkanes and Ethers
Rai, N.
,
Maerzke, K. A.
02:25 PM
(289h) Development and Testing of a CO2–H2o Potential for Gas Hydrate and Liquid Phases
Velaga, S.
02:42 PM
(289i) Development of An Optimized Intermolecular Potential for Sulfur Dioxide
Potoff, J. J.
,
Ketko, M. H.