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