10 citations · 14 across the 18 of their papers we have counts for
7 papers · 1 filter
A State-Space-View of Atom-Diatom Reactions Relevant to Rarefied Gas Flow
Abhirami Vijayakumar, Raidel Martin-Barrios, Markus Meuwly
A microscopically resolved picture of energy flow in atom-diatom collisions is essential for understanding the non-equilibrium chemistry in rarefied and hypersonic gas flow. Here,…
Structure and Spectroscopy of Criegee Intermediates in Gas- and Aqueous Environments
Cangtao Yin, Meenu Upadhyay, Markus Meuwly
The dynamics and spectroscopy of the small (HCOO) and large (CHCHOO) Criegee intermediates (CIs) in the gas phase, inside/on water droplets, on amorphous solid water (ASW)…
Design, Assessment, and Application of Machine Learning Potential Energy Surfaces
Valerii Andreichev, Sena Aydin, Kai Töpfer +2
Potential Energy Surfaces (PESs) are an indispensable tool to investigate, characterise and understand chemical and biological systems in the gas and condensed phases. Advances in…
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…