5 citations · 9 across the 19 of their papers we have counts for
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Energy Flow Shapes the Decomposition Dynamics of a Reactive Atmospheric Intermediate
Mitradip Das, Cangtao Yin, M. Meuwly
The unimolecular dynamics of Criegee intermediates depend strongly on their internal energy, which can differ substantially between nascent atmospheric species and laboratory-prepa…
Quantitative Classical Relaxation Dynamics of Penning-Ionized He/Ne--H/HD Complexes
Meenu Upadhyay, Baruch Margulis, Octavio Roncero +3
Penning ionization allows {\it in situ} generation of ionic complexes to launch vibrational relaxation and dissociation dynamics for rare gas--H/HD complexes. The ensuing…
Charge-partition pathways in strong-field photoionization of carbonyl sulfide monomers and dimers
Chao He, Xinyue Zhang, Cangtao Yin +2
Strong-field photoionization of molecules and molecular clusters gives rise to a rich variety of fragmentation pathways governed by charge localization and redistribution on ultraf…
Reaction Pathway Detection using Machine-Learned Energy Potentials -- Decomposition of Energized CFCHOO
Cangtao Yin, Markus Meuwly
Characterization of the decomposition products of energized Criegee intermediates is essential for assessing their impact on the chemical evolution of the atmosphere. Here, a gener…
Full-Dimensional Reactive Potential Energy Surfaces for OCS CO+S Dissociation: Ground and Excited States
Cangtao Yin, Stefan Willitsch, Markus Meuwly
Full-dimensional reactive potential energy surfaces (PESs) for the OCS cation are constructed to describe S loss in the electronic ground state and seven low-lying electron…
Fidelity of Machine Learned Potentials: Quantitative Assessment for Protonated Oxalate
Chen Qu, Paul L. Houston, Qi Yu +5
There has been a veritable explosion of methods and software to perform machine-learned regression on datasets of electronic energies and forces to develop high-dimensional machine…
High-Accuracy Molecular Simulations with Machine-Learning Potentials and Semiclassical Approximations to Quantum Dynamics
Valerii Andreichev, Jindra Dušek, Markus Meuwly +1
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning appro…
Full Reaction Pathway Dynamics for Atmospheric Decomposition Reactions: The Photodissociation of HCOO
Cangtao Yin, Markus Meuwly
Branching ratios for fragmentation channels of important meta- and unstable species are essential for a molecular-level characterization of atmospheric chemistry. Here, the molecul…