Insights on the crossing of the two lowest n-π∗ and π-π∗ absorption lines of thieno[3,4-b]pyrazine in an aqueous environment
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2021.138366
Abstract: Abstract Different degrees of quantum mechanics and solvation based on a polarizable continuum model and a sequential-QM/MM methodology is applied to investigate the two lowest singlet excited states in the UV–vis spectra of thieno[3,4-b]pyrazine (TPy).… read more here.
Keywords: lowest absorption; insights crossing; absorption lines; crossing two ... See more keywords
Accurate Full-Dimensional Global Diabatic Potential Energy Matrix for the Two Lowest-Lying Electronic States of the H + O2 ↔ HO + O Reaction.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00291
Abstract: A new and more accurate diabatic potential energy matrix (DPEM) is developed for the two lowest-lying electronic states of HO2, covering both the strong interaction region and reaction asymptotes. The ab initio calculations were performed… read more here.
Keywords: two lowest; potential energy; energy; lowest lying ... See more keywords