Electronic excited states of mixed sandwich complexes, (η7-C7H7)(η5-C5H5)M (M = V, Cr): Investigation with time-dependent density functional theory
Sign Up to like & getrecommendations! Published in 2019 at "Inorganica Chimica Acta"
DOI: 10.1016/j.ica.2018.12.015
Abstract: Abstract The nature and energies of the low-lying electronic excited states of vanadium and chromium cycloheptatrienyl cyclopentadienyl complexes are determined on the basis of time-dependent density functional theory (TD DFT) calculations compared with the experimental… read more here.
Keywords: excited states; density functional; electronic excited; dependent density ... See more keywords
Ab initio study on the electronic excited states and photodissociation mechanism of bromocarbene molecule
Sign Up to like & getrecommendations! Published in 2023 at "Physical Chemistry Chemical Physics"
DOI: 10.1039/d3cp00985h
Abstract: We used the internally contracted explicitly correlated multireference configuration interaction (icMRCI-F12) method combined with Davidson correction to conduct a high-precision ab initio study of CHBr. The 21 electronic states of... read more here.
Keywords: excited states; initio study; states photodissociation; electronic excited ... See more keywords
Electronic Excited States in Extreme Limits via Ensemble Density Functionals.
Sign Up to like & getrecommendations! Published in 2022 at "Physical review letters"
DOI: 10.1103/physrevlett.130.106401
Abstract: Density functional theory (DFT) has greatly expanded our ability to affordably compute and understand electronic ground states, by replacing intractable ab initio calculations by models based on paradigmatic physics from high- and low-density limits. But, a… read more here.
Keywords: density functionals; density; high density; excited states ... See more keywords
Theoretical Study of Light-Induced Crosslinking Reaction Between Pyrimidine DNA Bases and Aromatic Amino Acids
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Bioengineering and Biotechnology"
DOI: 10.3389/fbioe.2021.806415
Abstract: Low-lying electronic excited states and their relaxation pathways as well as energetics of the crosslinking reaction between uracil as a model system for pyrimidine-type building blocks of DNA and RNA and benzene as a model… read more here.
Keywords: amino acids; dna; reaction; electronic excited ... See more keywords