5 papers · 1 filter
Cluster Models for Next-Generation, Machine-Learning-Based Energy Functions for Molecular Simulations
JingChun Wang, Meenu Upadhyay, Eric D. Boittier +7
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy…
Reaction Dynamics for the [NNO] System from State-Resolved and Coarse-Grained Models
Juan Carlos San Vicente Veliz, Sung Min Jo, Jingchun Wang +2
The dynamics for the NO() + N(S) N) + O(P) reaction was followed in the A' electronic state using state-to-state (STS) a…
High-Energy Reaction Dynamics of O
JingChun Wang, Juan Carlos San Vicente Veliz, Meenu Upadhyay +1
The high-temperature atom exchange and dissociation reaction dynamics of the O(P) + O system are investigated based on a new reproducing kernel-based representa…
Structure and Dynamics of Deep Eutectic Systems from Cluster-Optimized Energy Functions
Kai Töpfer, Jingchun Wang, Shimoni Patel +1
Generating energy functions for heterogeneous systems suitable for quantitative and predictive atomistic simulations is a challenging undertaking. The present work combines a clust…
High-Energy Reaction Dynamics of N
JingChun Wang, Juan Carlos San Vicente Veliz, Markus Meuwly
The atom-exchange and atomization dissociation dynamics for the N(S) + N reaction is studied using a reproducing kernel Hilbert space (RKHS)-based, global p…