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Publications
Proceedings
2005 Annual Meeting
Computational Molecular Science and Engineering Forum
Recent Advances in Molecular Simulation III
2005 Annual Meeting
Session: Recent Advances in Molecular Simulation III
Presentations
08:00 AM
(475a) A Unified Methodological Framework for the Simulation of Non-Isothermal Ensembles
Fernando Escobedo
08:16 AM
(475b) Automatic Differentiation for Molecular Simulation
Derya B. Ozyurt, Paul I. Barton
08:32 AM
(475c) Improving Free Energy Calculations: Staging Sampling and Fail-Safe Bias Detection
Di Wu, David A. Kofke
08:48 AM
(475d) Detailed Balance and Markov Chain Monte Carlo Simulation with Sequential Updating
Ruichao Ren
09:04 AM
(475e) A Molecular Design Approach to Peptide Stabilization
Sarah Thompson, Sandipan Sinha, Elizabeth Topp
09:20 AM
(475f) Molecular Simulation of the Thermophysical Properties of Fluids: Phase Behavior and Transport Properties
09:36 AM
(475g) Rheological and Structural Studies of Liquid Decane, Hexadecane, and Tetracosane under Planar Elongational Flow Using Nonequilibrium Molecular Dynamics Simulations
Chunggi Baig, Brian J. Edwards, David J. Keffer, Hank D. Cochran
09:52 AM
(475h) Structure and Electronic Properties of Acene-Functionalized Polyhedral Oligomeric Silsesquioxanes (Poss) Molecules
Feng Qi, Murat Durandurdu, John Kieffer
10:08 AM
(475i) First-Principles Studies of the Electronic Properties of Hfo2 on Sic
Jongwoo Choi, Carey Tanner
