39 Recent Advances in Molecular Simulation Methods I


Description:
Contributions describing recent advances in the application of molecular simulation methods to any area of application. Contributions are especially encouraged that feature either 1) development of new methods to serve unmet needs in computational molecular science and engineering or 2) demonstration of the use of existing methods on entirely new classes of systems or problems

Sponsor:
Computational Molecular Science and Engineering Forum


Chair:
Erik E. Santiso
Assistant Professor
North Carolina State University
Department of Chemical & Biomolecular Engineering
Department of Chemical Engineering,
Raleigh, NC
02139
Email: eesantis@ncsu.edu

Co-chairs:
Cameron F. Abrams
Professor
Drexel University
Chemical and Biological Engineering
Department of Chemical and Biological Engineering
Philadelphia, PA
19104
Fax Number: 215-895-5837
Email: cfa22@drexel.edu

Harish Vashisth
ASSISTANT PROFESSOR
UNIVERSITY OF NEW HAMPSHIRE
CHEMICAL ENGINEERING
33 ACADEMIC WAY
DURHAM, NH
03824
Email: harish.vashisth@unh.edu


Papers:
39a
Contact Freezing Vs. Surface Freezing in Water
Amir Haji-Akbari, Yale University
39b
Modeling the Homogeneous and Heterogeneous Nucleation of Crystals of Ionic Liquids in Different Environments
Yan Shen, Northeastern University; Xiaoxia He, Corning Inc.; Erik E. Santiso, North Carolina State University; Francisco R. Hung, Northeastern University
39c
Using Transition Path Sampling to Determine the Mechanism of the Fcc-Hcp Phase Transformation in Solid Ar
Bingxi Li, UC Davis; Artem Oganov, SUNY Stony Brook; Roland Faller, UC Davis
39d
Using Metadynamics to Resolve and Characterize Complex Reactions at the Molecular Scale
Christopher Fu, University of Washington; Jim Pfaendtner, University of Washington
39e
Improving Ab Initio Molecular Dynamics Simulations of Water with Experimental Data
Andrew White, University of Rochester
39f
Predicting Hydrogen-Deuterium Exchange Rates in Proteins Using Molecular Dynamics Simulations
Harish Vashisth, UNIVERSITY OF NEW HAMPSHIRE
39g
Using Semidefinite Programming to Calculate Bounds on Stochastic Chemical Kinetic Systems
Garrett R. Dowdy, Massachusetts Institute of Technology; Paul I. Barton, Massachusetts Institute of Technology
39h
Automated Discovery of Reaction Pathways for the Combustion of Alternative Fuel Candidates
Ahmed E. Ismail, West Virginia University
Abstract Submissions Closed
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