A Unified Methodological Framework for the Simulation of Non-Isothermal Ensembles
Fernando Escobedo, School of Chemical and Biomolecular Engineering, Cornell University, 120 Olin Hall, Ithaca, NY 14853 |
Automatic Differentiation for Molecular Simulation
Derya B. Ozyurt, MIT - Department of Chemical Engineering, Building 66 25 Ames Street, Cambridge, MA 02139 and Paul I. Barton, Department of Chemical Engineering, Massachusetts Institute of Technology, 66-464, 77 Massachusetts Avenue, Cambridge, MA 02139 |
Improving Free Energy Calculations: Staging Sampling and Fail-Safe Bias Detection
Di Wu, Department of Chemical and Biological Engineering, State University of New York-Buffalo, 303 Furnas Hall, Buffalo, NY 14260-4200 and David A. Kofke, State University of New York-Buffalo, 303 Furnas Hall, Buffalo, NY 14260-4200 |
Detailed Balance and Markov Chain Monte Carlo Simulation with Sequential Updating
Ruichao Ren and Gerassimos Orkoulas, Chemical Engineering, University of California, Los Angeles, 5531 Boelter Hall, 420 Westwood Plaza, Los Angeles, CA 90095 |
A Molecular Design Approach to Peptide Stabilization
Sarah Thompson1, Sandipan Sinha2, Elizabeth Topp2 and Kyle V. Camarda1, (1)Chemical and Petroleum Engineering, University of Kansas, 1530 W. 15th St., 4132 Learned Hall, Lawrence, KS 66045, (2)Pharmaceutical Chemistry, University of Kansas, 2095 Constant Avenue, Lawrence, KS 66047 |
Molecular Simulation of the Thermophysical Properties of Fluids: Phase Behavior and Transport Properties
Richard J. Sadus, Centre for Molecular Simulation, Swinburne University of Technology, PO Box 218, Hawthorn, Victoria 3122, Australia |
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 and Hank D. Cochran, Chemical Engineering, The University of Tennessee, 419 Dougherty Hall, Knoxville, TN 37996 |
Structure and Electronic Properties of Acene-Functionalized Polyhedral Oligomeric Silsesquioxanes (Poss) Molecules
Feng Qi, Materials Science and Engineering, University of Michigan, 2300 Hayward St., Ann Arbor, MI 48109, Murat Durandurdu, Physics, University of Texas - El Paso, 500 W. University Avenue, El Paso, TX 79968 and John Kieffer, University of Michigan, 2300 Hayward Street, Ann Arbor, MI 48109-2136 |
First-Principles Studies of the Electronic Properties of Hfo2 on Sic
Jongwoo Choi, Carey Tanner and Jane P. Chang, Chemical Engineering, UCLA, 5532-D Boelter Hall, 420 Westwood Plaza, Los Angeles, CA 90095 |