Recent Advances in Molecular Simulation Methods II | AIChE

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Recent Advances in Molecular Simulation Methods II

Chair(s)

Hung, F. R., Louisiana State University

Co-chair(s)

Ortiz, V., Columbia University
Shirts, M. R., University of Virginia
Santiso, E., NC State University
Chempath, S., Los Alamos National Lab

Contributions describing recent advances in the application of molecular simulation methods to any area of application.

Presentations

12:30 PM
(329a) Contact-Value Self-Consistency in Density Functional Theory Calculations
12:48 PM
(329b) From Virtual Catalysis to Practical Applications: Understanding and Designing Catalysts in Silico
1:06 PM
Break
1:24 PM
(329d) From Structure to Thermodynamics With Local Molecular Field Theory
1:42 PM
(329e) Multilevel Summation for Dispersion: A Linear-Time Algorithm for 1/R6 Potentials
2:00 PM
(329f) A Linear Basis Function Approach to Efficient Molecular Transformation Free Energy Calculations
2:18 PM
(329g) Study of Phase Transitions By 2-D Density of States Simulation
2:36 PM
(329h) A Hybrid Fluctuating Hydrodynamics and Molecular Dynamics (Hybrid FHD/MD) Simulation Methods

Topics 

Thermodynamics
Physical Properties

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Individuals

AIChE Pro Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

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