43 citations · 165 across the 10 of their papers we have counts for
10 papers
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…
On the Effect of Aleatoric and Epistemic Errors on the Learnability and Quality of NN-based Potential Energy Surfaces
S. Goswami, S. Käser, R. J. Bemish +1
The effect of noise in the input data for learning potential energy surfaces (PESs) based on neural networks for chemical applications is assessed. Noise in energies and forces can…
Combining Machine Learning and Spectroscopy to Model Reactive Atom + Diatom Collisions
Juan Carlos San Vicente Veliz, Julian Arnold, Raymond J. Bemish +1
The prediction of product translational, vibrational, and rotational energy distributions for arbitrary initial conditions for reactive atom+diatom collisions is of considerable pr…
Quantum and Quasi-classical Dynamics of the C(P) + O() CO()+ O(D) Reaction on Its Electronic Ground State
Sugata Goswami, Juan Carlos San Vicente Veliz, Meenu Upadhyay +2
The dynamics of the C(P) + O() CO()+ O(D) reaction on its electronic ground state is investigated by using time-dependent wa…
Machine Learning Product State Distributions from Initial Reactant States for a Reactive Atom-Diatom Collision System
Julian Arnold, Juan Carlos San Vicente Veliz, Debasish Koner +3
A machine learned (ML) model for predicting product state distributions from specific initial states (state-to-distribution or STD) for reactive atom-diatom collisions is presented…
The C(P) + O() CO CO()+ O(D)/O(P) Reaction: Thermal and Vibrational Relaxation Rates from 15 K to 20000 K
Juan Carlos San Vicente Veliz, Debasish Koner, Max Schwilk +2
Thermal rates for the C(P) + O() CO()+ O(D)/O(P) reaction are investigated over a wide temperature range based on quasi classica…
Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions
Julian Arnold, Debasish Koner, Silvan Käser +3
Machine learning-based models to predict product state distributions from a distribution of reactant conditions for atom-diatom collisions are presented and quantitatively tested.…
Dynamics on Multiple Potential Energy Surfaces: Quantitative Studies of Elementary Processes Relevant to Hypersonics
Debasish Koner, Raymond J. Bemish, Markus Meuwly
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energ…
Accurate Reproducing Kernel-Based Potential Energy Surfaces for the Triplet Ground States of NO and Dynamics for the N+NOO+N and N+O2N+O Reactions
Debasish Koner, Juan Carlos San Vicente Veliz, Raymond J. Bemish +1
Accurate potential energy surfaces (PESs) have been determined for the A and A states of NO using electronic structure calculations at the multireference configu…
The Reaction: Thermal and Vibrational Relaxation Rates for the A, A and A States
Juan Carlos San Vicente Veliz, Debasish Koner, Max Schwilk +2
The kinetics and vibrational relaxation of the reaction is investigated over a wide temperature ra…