476 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:
Harish Vashisth
ASSISTANT PROFESSOR
UNIVERSITY OF NEW HAMPSHIRE
CHEMICAL ENGINEERING
33 ACADEMIC WAY
DURHAM, NH
03824
Email: harish.vashisth@unh.edu

Co-chairs:
Andrew White
Asst. Professor
University of Rochester
Chemical Engineering
Rochester, NY
Phone Number: 585-276-7395
Email: andrew.white@rochester.edu

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


Papers:
476a
Predicting Virial Coefficients and Alchemical Transformations By Extrapolating Mayer-Sampling Monte Carlo Simulations
Harold W. Hatch, National Institute of Standards and Technology; Sally Jiao, Princeton University; Nathan A. Mahynski, National Institute of Standards and Technology; Marco A. Blanco, National Institute of Standards and Technology; Vincent K. Shen, National Institute of Standards and Technology
476b
First Principles Monte Carlo Simulations of Adsorption and Reaction Equilibria
Evgenii Fetisov, University of Minnesota; Mansi S. Shah, University of Minnesota; Michael Tsapatsis, University of Minnesota; J. Ilja Siepmann, University of Minnesota
476c
Molecular Exchange Monte Carlo: A Generalized Method for Identity Exchanges in Grand Canonical Monte Carlo Simulations
Mohammad Barhaghi, Wayne State University; Korosh Torabi, Wayne State University; Younes Nejahi, Wayne State University; Loren Schwiebert, Wayne State University; Jeffrey J. Potoff, Wayne State University
476d
Computational Cluster-Integral Methods for Solutions
Akshara Goyal, University at Buffalo, SUNY; Andrew J. Schultz, University at Buffalo, The State University of New York; David A. Kofke, University at Buffalo, The State University of New York
476e
Nucleus-Size Pinning for Determination of Nucleation Free-Energy Barriers and Nucleus Geometry
Abhishek K. Sharma, Cornell University; Fernando A. Escobedo, Cornell University
476f
A Free-Energy Diabat Approach to Polymorph Stability
Kartik Kamat, UCSB; Baron Peters, University of California Santa Barbara
476g
Free Energy Landscape with Experiment Directed Simulations and Enhanced Sampling
Dilnoza Amirkulova, University of Rochester; Andrew White, University of Rochester
476h
No More Histograms: Variational and Bayesian Approaches to Estimating Potentials of Mean Force
Michael R. Shirts, University of Colorado Boulder; Andrew L. Ferguson, University of Illinois at Urbana-Champaign
476i
Approaches to Finding Optimal Pathways and Flux Along Them in Multidimensional Free-Energy Hypersurfaces
D. Ryan Barden, Univ of New Hampshire; Harish Vashisth, UNIVERSITY OF NEW HAMPSHIRE
476j
Temperature Programmed Molecular Dynamics - Accessing Rare Events Using a Combination of Finite Time Sampling and Bias Potentials
Abhijit Chatterjee, Indian Institute of Technology Bombay
Abstract Submissions Closed
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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