FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2099696100> ?p ?o ?g. }

• W2099696100 endingPage "2318" @default.
• W2099696100 startingPage "2308" @default.
• W2099696100 abstract "Abstract Ab initio molecular dynamics (AIMD) simulations are performed to investigate the excited state dynamics of coumarin 151 (C151) in the gas phase and in water solution at the CASSCF level of theory with segmented DZP basis sets, where in the latter case effective fragment potentials (EFP) are used. The dipole moment of an isolated C151 molecule increases considerably upon electronic vertical excitation, from 5.0 D (S 0 state) to 11.1 D (S 1 state). Two equilibrium structures have been identified in the S 1 state, i.e., a charge‐transfer state with a planar amino group and a deformed structure of the six‐membered ring with the carbonyl group, and a structure that is similar to the S 0 equilibrium structure. In AIMD simulations for an isolated C151 molecule (presumably similar to dynamics in nonpolar solvents), C151 decays from S 1 to S 0 via a crossing point of the charge‐transfer state in some trajectories, while in the AIMD simulations for C151‐EFP (including solvent), the S 1 and S 0 energies show an almost parallel energy variation with structural changes, and no crossing point is observed. This result is in good agreement with the experimental observation. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009" @default.
• W2099696100 created "2016-06-24" @default.
• W2099696100 creator A5010977651 @default.
• W2099696100 creator A5025436480 @default.
• W2099696100 creator A5034117852 @default.
• W2099696100 creator A5065942331 @default.
• W2099696100 creator A5076818771 @default.
• W2099696100 creator A5090374787 @default.
• W2099696100 date "2009-01-01" @default.
• W2099696100 modified "2023-09-25" @default.
• W2099696100 title "Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution" @default.
• W2099696100 cites W1963737263 @default.
• W2099696100 cites W1963791150 @default.
• W2099696100 cites W1966144962 @default.
• W2099696100 cites W1968720180 @default.
• W2099696100 cites W1969717302 @default.
• W2099696100 cites W1971692074 @default.
• W2099696100 cites W1973747581 @default.
• W2099696100 cites W1975683168 @default.
• W2099696100 cites W1975845692 @default.
• W2099696100 cites W1979597051 @default.
• W2099696100 cites W1980996086 @default.
• W2099696100 cites W1984007963 @default.
• W2099696100 cites W1986474391 @default.
• W2099696100 cites W1987114145 @default.
• W2099696100 cites W1996179806 @default.
• W2099696100 cites W2002369178 @default.
• W2099696100 cites W2004303971 @default.
• W2099696100 cites W2005212097 @default.
• W2099696100 cites W2013266749 @default.
• W2099696100 cites W2020650092 @default.
• W2099696100 cites W2022950330 @default.
• W2099696100 cites W2024689404 @default.
• W2099696100 cites W2026467865 @default.
• W2099696100 cites W2028274453 @default.
• W2099696100 cites W2029231997 @default.
• W2099696100 cites W2037694709 @default.
• W2099696100 cites W2042135181 @default.
• W2099696100 cites W2046463507 @default.
• W2099696100 cites W2048460019 @default.
• W2099696100 cites W2051642048 @default.
• W2099696100 cites W2053339282 @default.
• W2099696100 cites W2054947925 @default.
• W2099696100 cites W2066295915 @default.
• W2099696100 cites W2067645799 @default.
• W2099696100 cites W2068920655 @default.
• W2099696100 cites W2069557407 @default.
• W2099696100 cites W2071561722 @default.
• W2099696100 cites W2072233785 @default.
• W2099696100 cites W2072548540 @default.
• W2099696100 cites W2074480097 @default.
• W2099696100 cites W2077083651 @default.
• W2099696100 cites W2078050577 @default.
• W2099696100 cites W2078150737 @default.
• W2099696100 cites W2085447576 @default.
• W2099696100 cites W2091516180 @default.
• W2099696100 cites W2168036745 @default.
• W2099696100 cites W2606802807 @default.
• W2099696100 doi "https://doi.org/10.1002/qua.22157" @default.
• W2099696100 hasPublicationYear "2009" @default.
• W2099696100 type Work @default.
• W2099696100 sameAs 2099696100 @default.
• W2099696100 citedByCount "22" @default.
• W2099696100 countsByYear W20996961002012 @default.
• W2099696100 countsByYear W20996961002013 @default.
• W2099696100 countsByYear W20996961002016 @default.
• W2099696100 countsByYear W20996961002017 @default.
• W2099696100 countsByYear W20996961002018 @default.
• W2099696100 countsByYear W20996961002021 @default.
• W2099696100 crossrefType "journal-article" @default.
• W2099696100 hasAuthorship W2099696100A5010977651 @default.
• W2099696100 hasAuthorship W2099696100A5025436480 @default.
• W2099696100 hasAuthorship W2099696100A5034117852 @default.
• W2099696100 hasAuthorship W2099696100A5065942331 @default.
• W2099696100 hasAuthorship W2099696100A5076818771 @default.
• W2099696100 hasAuthorship W2099696100A5090374787 @default.
• W2099696100 hasConcept C121332964 @default.
• W2099696100 hasConcept C147597530 @default.
• W2099696100 hasConcept C173523689 @default.
• W2099696100 hasConcept C178790620 @default.
• W2099696100 hasConcept C181500209 @default.
• W2099696100 hasConcept C183971685 @default.
• W2099696100 hasConcept C184779094 @default.
• W2099696100 hasConcept C185592680 @default.
• W2099696100 hasConcept C2781442258 @default.
• W2099696100 hasConcept C32909587 @default.
• W2099696100 hasConcept C41999313 @default.
• W2099696100 hasConcept C59593255 @default.
• W2099696100 hasConcept C62520636 @default.
• W2099696100 hasConcept C83581075 @default.
• W2099696100 hasConceptScore W2099696100C121332964 @default.
• W2099696100 hasConceptScore W2099696100C147597530 @default.
• W2099696100 hasConceptScore W2099696100C173523689 @default.
• W2099696100 hasConceptScore W2099696100C178790620 @default.
• W2099696100 hasConceptScore W2099696100C181500209 @default.
• W2099696100 hasConceptScore W2099696100C183971685 @default.
• W2099696100 hasConceptScore W2099696100C184779094 @default.
• W2099696100 hasConceptScore W2099696100C185592680 @default.

• next