329 Recent Advances in Molecular Simulation Methods II

Tuesday, November 5, 2013: 12:30 PM
Franciscan A (Hilton)
Description:
Contributions describing recent advances in the application of molecular simulation methods to any area of application.

Sponsor:
Computational Molecular Science and Engineering Forum

Chair:
Francisco R. Hung
Email: frhung@lsu.edu

Co-chairs:
Vanessa Ortiz
Email: vortiz@columbia.edu

Michael R. Shirts
Email: michael.shirts@virginia.edu

Erik E. Santiso
Email: eesantis@ncsu.edu

Shaji Chempath
Email: shaji@lanl.gov

- indicates paper has an Extended Abstract file available on CD.

File available
12:30 PM
(329a) Contact-Value Self-Consistency in Density Functional Theory Calculations
Jian Jiang, Dapeng Cao and Jianzhong Wu

12:48 PM
(329b) From Virtual Catalysis to Practical Applications: Understanding and Designing Catalysts in Silico
Michail Stamatakis

1:06 PM
Break

1:24 PM
(329d) From Structure to Thermodynamics With Local Molecular Field Theory
Richard C. Remsing and John D. Weeks

1:42 PM
(329e) Multilevel Summation for Dispersion: A Linear-Time Algorithm for 1/R6 Potentials
Daniel Tameling, Paul Springer, Paolo Bientinesi and Ahmed E. Ismail

2:00 PM
(329f) A Linear Basis Function Approach to Efficient Molecular Transformation Free Energy Calculations
Levi N. Naden and Michael R. Shirts

2:18 PM
(329g) Study of Phase Transitions By 2-D Density of States Simulation
Lili Gai, Christopher R. Iacovella, Peter T. Cummings and Clare McCabe

2:36 PM
(329h) A Hybrid Fluctuating Hydrodynamics and Molecular Dynamics (Hybrid FHD/MD) Simulation Methods
Jhih-Wei Chu and Nikolaos Voulgarakis
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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