2 citations · 2 across the 8 of their papers we have counts for
12 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…
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 representa…
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…
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…