Matches in SemOpenAlex for { <https://semopenalex.org/work/W3100880903> ?p ?o ?g. }
- W3100880903 abstract "In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is applied to get access to the interstate vibronic coupling constants at the time-dependent density functional theory level through the overlap integrals between excited-state adiabatic auxiliary wavefunctions. We discuss the advantages of such method and its potential for future applications to address complex systems, in particular, those where multiple electronic states are energetically closely lying and interact. We apply the protocol to the study of prototype rhenium carbonyl complexes [Re(CO)3(N,N)(L)]n+ for which non-adiabatic quantum dynamics within the linear vibronic coupling model and including spin-orbit coupling have been reported recently." @default.
- W3100880903 created "2020-11-23" @default.
- W3100880903 creator A5004603894 @default.
- W3100880903 creator A5032338232 @default.
- W3100880903 creator A5074627635 @default.
- W3100880903 creator A5084714254 @default.
- W3100880903 creator A5087683379 @default.
- W3100880903 date "2018-03-28" @default.
- W3100880903 modified "2023-10-13" @default.
- W3100880903 title "Interstate vibronic coupling constants between electronic excited states for complex molecules" @default.
- W3100880903 cites W1571658817 @default.
- W3100880903 cites W1963961728 @default.
- W3100880903 cites W1965336318 @default.
- W3100880903 cites W1973005774 @default.
- W3100880903 cites W1975207396 @default.
- W3100880903 cites W1975211121 @default.
- W3100880903 cites W1988996307 @default.
- W3100880903 cites W1993631480 @default.
- W3100880903 cites W1993654091 @default.
- W3100880903 cites W1993703403 @default.
- W3100880903 cites W1995269676 @default.
- W3100880903 cites W1996982917 @default.
- W3100880903 cites W1998176792 @default.
- W3100880903 cites W2010651235 @default.
- W3100880903 cites W2018998026 @default.
- W3100880903 cites W2021799365 @default.
- W3100880903 cites W2027761270 @default.
- W3100880903 cites W2039768588 @default.
- W3100880903 cites W2042376529 @default.
- W3100880903 cites W2053751309 @default.
- W3100880903 cites W2055563809 @default.
- W3100880903 cites W2058398316 @default.
- W3100880903 cites W2060628712 @default.
- W3100880903 cites W2066460053 @default.
- W3100880903 cites W2067769676 @default.
- W3100880903 cites W2068342351 @default.
- W3100880903 cites W2070235865 @default.
- W3100880903 cites W2071299746 @default.
- W3100880903 cites W2073328513 @default.
- W3100880903 cites W2074845639 @default.
- W3100880903 cites W2080194069 @default.
- W3100880903 cites W2080752217 @default.
- W3100880903 cites W2080904454 @default.
- W3100880903 cites W2081604033 @default.
- W3100880903 cites W2087629112 @default.
- W3100880903 cites W2092157292 @default.
- W3100880903 cites W2093810178 @default.
- W3100880903 cites W2105564187 @default.
- W3100880903 cites W2116373706 @default.
- W3100880903 cites W2120917163 @default.
- W3100880903 cites W2125410420 @default.
- W3100880903 cites W2138029686 @default.
- W3100880903 cites W2148284063 @default.
- W3100880903 cites W2166247613 @default.
- W3100880903 cites W2168851031 @default.
- W3100880903 cites W2278084554 @default.
- W3100880903 cites W2322284398 @default.
- W3100880903 cites W2327559125 @default.
- W3100880903 cites W2328840168 @default.
- W3100880903 cites W2485884452 @default.
- W3100880903 cites W2491218394 @default.
- W3100880903 cites W2512079653 @default.
- W3100880903 cites W2588828378 @default.
- W3100880903 cites W2739628082 @default.
- W3100880903 cites W2768565525 @default.
- W3100880903 cites W2772021655 @default.
- W3100880903 cites W4230608236 @default.
- W3100880903 doi "https://doi.org/10.1063/1.5022760" @default.
- W3100880903 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29604835" @default.
- W3100880903 hasPublicationYear "2018" @default.
- W3100880903 type Work @default.
- W3100880903 sameAs 3100880903 @default.
- W3100880903 citedByCount "32" @default.
- W3100880903 countsByYear W31008809032018 @default.
- W3100880903 countsByYear W31008809032019 @default.
- W3100880903 countsByYear W31008809032020 @default.
- W3100880903 countsByYear W31008809032021 @default.
- W3100880903 countsByYear W31008809032022 @default.
- W3100880903 countsByYear W31008809032023 @default.
- W3100880903 crossrefType "journal-article" @default.
- W3100880903 hasAuthorship W3100880903A5004603894 @default.
- W3100880903 hasAuthorship W3100880903A5032338232 @default.
- W3100880903 hasAuthorship W3100880903A5074627635 @default.
- W3100880903 hasAuthorship W3100880903A5084714254 @default.
- W3100880903 hasAuthorship W3100880903A5087683379 @default.
- W3100880903 hasBestOaLocation W31008809033 @default.
- W3100880903 hasConcept C109663097 @default.
- W3100880903 hasConcept C113603373 @default.
- W3100880903 hasConcept C115852967 @default.
- W3100880903 hasConcept C121332964 @default.
- W3100880903 hasConcept C131584629 @default.
- W3100880903 hasConcept C152365726 @default.
- W3100880903 hasConcept C160172526 @default.
- W3100880903 hasConcept C181500209 @default.
- W3100880903 hasConcept C182498248 @default.
- W3100880903 hasConcept C183276030 @default.
- W3100880903 hasConcept C184779094 @default.
- W3100880903 hasConcept C185592680 @default.
- W3100880903 hasConcept C191897082 @default.
- W3100880903 hasConcept C192562407 @default.