6 papers
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)…
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…
Feshbach Resonances in Cold Collisions: Benchmarking State of the Art ab initio Potential Energy Surfaces
Karl P. Horn, Meenu Upadhyay, Baruch Margulis +4
High-quality potential energy surfaces (PES) are a prerequisite for quantitative atomistic simulations, with both quantum and classical dynamics approaches. The ultimate test for t…
End-to-End Photodissociation Dynamics of Energized HCOO
Cangtao Yin, Silvan Käser, Meenu Upadhyay +1
The end-to-end dynamics of the smallest energized Criegee intermediate, HCOO, was characterized for vibrational excitation close to and a few kcal/mol above the barrier for hyd…
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 represent…
Reaction Dynamics of the H + HeH He + H System
Meenu Upadhyay, Silvan Käser, Jayakrushna Sahoo +2
The reaction dynamics for the H + HeH He + H reaction in its electronic ground state is investigated using two different representations of the potential en…