2022 Annual Meeting

Session: Development of Intermolecular Potential Models

Chair

Neeraj Rai, Mississippi State University

Co-Chair

Andrew Paluch, Miami University

Presentations

03:30 PM

(660a) Molecular Simulations of Vapor–Liquid Equilibrium of Isocyanates
Alina Emelianova, Gennady Gor

03:46 PM

(660b) High-Dimensional Neural Network Potentials for Molecular Dynamics Simulations of Crystal Thermodynamics and Phase Transition
Hao Deng, Bin Liu

04:02 PM

(660c) Development of an Atomistic Forcefield for Peptoids
Carol Hall, Rakshit Jain, Erik Santiso

04:18 PM

(660d) Intelligent Algorithms for the Design of Rare-Earth Metal Forcefields
Kevin Hinkle

04:34 PM

(660e) Development of High-Accuracy Semiempirical Models with a Minimal Training Set
C. Huy Pham, Nir Goldman, Laurence E. Fried, Rebecca Lindsey

05:06 PM

(660g) The Interface Force Field for Halide Perovskites and First Applications to Materials for Solar Energy Harvesting
Barbara Morales, Hendrik Heinz

05:22 PM

(660h) Parametrization of Coarse-Grained Models for Real Polymer Systems to Simulate Block Copolymers
Sahar Zenoozi, Peter J. Ludovice, Clifford Henderson

05:38 PM

(660i) The Open Force Field v2.0 and Extensions to Biopolymers
John Chodera, Michael Shirts, David L. Mobley, Michael K. Gilson