Adiabatic Molecular Orbital Tracking in Ab Initio Molecular Dynamics.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00553
Abstract: The ab initio molecular dynamics (AIMD) method provides a computational route for the real-time simulation of reactive chemistry. An often-overlooked capability of this approach is the opportunity to examine the electronic evolution of a chemical… read more here.
Keywords: molecular dynamics; orbital tracking; electronic structure; adiabatic molecular ... See more keywords
The photodissociation of solvated cyclopropanone and its hydrate explored via non-adiabatic molecular dynamics using ΔSCF
Sign Up to like & getrecommendations! Published in 2022 at "Physical Chemistry Chemical Physics"
DOI: 10.1039/d1cp05187c
Abstract: The decay of cyclopropanone is a typical example of a photodecomposition process. Ethylene and carbon monoxide are formed following the excitation to the first singlet excited state through a symmetrical or asymmetrical pathway. The results… read more here.
Keywords: adiabatic molecular; non adiabatic; cyclopropanone hydrate; hydrate ... See more keywords