Machine Learned Potential Enables Molecular Dynamics Simulation to Predict the Experimental Branching Ratios in the NO Release Channel of Nitroaromatic Compounds

This study employs a machine learning (ML) model using the Gaussian process regression algorithm to generate potential energy surfaces (PES) from density functional theory calculations, facilitating the investigation of photodissociation dynamics of nitroaromatic compounds, resulting in NO release....

Full description

Bibliographic Details

Published in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
Main Authors:	Sharma, Pooja, Chowdhury, Prahlad Roy, Jain, Amber, Patwari, G. Naresh
Format:	Journal Article
Language:	English
Published:	17-11-2024
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!