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Proceedings
2011 Annual Meeting
Computational Molecular Science and Engineering Forum
Recent Advances In Molecular Simulation Methods III
2011 Annual Meeting
Session: Recent Advances In Molecular Simulation Methods III
Chair
Ahmed E. Ismail
, Sandia National Laboratories
Presentations
03:15 PM
(183a) A New Theoretical Method for Rapid Prediction of Solvation Free Energy In Water
Jianzhong Wu, Shuangliang Zhao
03:35 PM
(183b) Solvent Dynamics In Ion Pair Dissociation
Baron Peters
03:55 PM
(183c) Reducing the Statistical Error of Free Energy Calculations Through Functional Optimization of Pair Potential Pathways
Tri T. Pham, Michael R. Shirts
04:15 PM
(183d) Mechanisms and Free Energy Barriers for the Nucleation of Molecular Crystals From the Melt and From Solution
Erik E. Santiso, Bernhardt L. Trout, Manas R. Shah
04:45 PM
(183e) Linking the COSMO-RS Model to Molecular Dynamics Simulations
Ahmed E. Ismail
05:05 PM
Field Theoretic Simulations of the Interfacial Properties of Complex Coacervates
05:25 PM
(183g) The Stochastic Simulation of Isocyanate Amine Polymerization
Atteye H. Abdourazak, Gamini A. Vedage
