86 Recent Advances in Multiscale Methodologies

Monday, November 16, 2020: 8:00 AM - 9:00 AM
Computational Molecular Science and Engineering Forum (21) (PreRecorded+)

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
Co-Sponsor(s):
Thermodynamics and Transport Properties (01A)
Chair:
Diego Gomez Gualdron Email: dgomezgualdron@mines.edu
Co-Chair:
Harish Vashisth Email: harish.vashisth@unh.edu


(86a) Advanced Monte Carlo Techniques for Simulating Xylene Isomer Separations in One-Dimensional Metal-Organic Frameworks
Zhao Li and Randall Q. Snurr


(86b) Effectiveness of Free Energy and Other Crystal Descriptors to Assess MOF Synthesizability: To What Extent Is Thermodynamics Enough?
Ryther Anderson and Diego Gomez Gualdron


(86c) An Atomistic Lattice Dynamics Approach for Free Energy Calculations within Crystal Structure Prediction Studies
Stefanos Konstantinopoulos, Isaac J. Sugden, Susan M. Reutzel-Edens, Constantinos C. Pantelides and Claire S. Adjiman


(86d) Accelerated Saddle Point Refinement with Sella
Eric Hermes, Khachik Sargsyan, Habib Najm and Judit Zádor


(86e) Revisiting Electrochemical CO2 Reduction on Copper Via Embedded Correlated Wavefunction Theory
Qing Zhao and Emily A. Carter


(86f) Explicit Solvent Hybrid QM Simulations Embedded in the Quantum-Based Polarizable Reactive Force Field
Saber Naserifar and William A. Goddard III


(86g) Predicting the Structure of Lanthanide-Ligand Complexes in Solution with Ab Initio Molecular Dynamics
David Cantu


(86h) Development of New Coarse-Grained Water Model Using a Hybrid Coarse-Graining Approach
Sergiy Markutsya and Mark Gordon


(86i) Let's Not Use Histograms: Bayesian Inference of Potentials of Mean Force with Umbrella Sampling and Multistate Reweighting
Michael R. Shirts and Andrew Ferguson


(86j) Entropy Calculation from Molecular Dynamics Simulation
David J. Keffer, Clifton C. Sluss, Jace D. Pittman and Donald M. Nicholson
See more of this Group/Topical: Computational Molecular Science and Engineering Forum
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