FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3011082968> ?p ?o ?g. }

• W3011082968 abstract "Ultrafast non-adiabatic dynamics of the small heteroaromatic compound 2-thiopyridone has been studied with surface hopping simulations based on multi-configurational quantum chemistry. Initial excitation of the bright S2(π,π*) state is found to promptly relax to S1(n, π* ) through in-plane motion. The subsequent dynamics are oppositely driven by out-of-plane motion, which results in both complex population transfers among all the available states and intersystem crossing predominantly through the El-Sayed forbidden S1(n, π* ) to T2(n, π* ) channel, through significant mixing of electronic excitation characters. Despite this complexity, the femto- to picosecond triplet population, expected from several spectroscopic measurements, is well described as a simple exponential decay of the singlet state manifold. No proton transfer is found in the reported trajectories, but two mechanisms for its possible mediation in previously reported experiments are proposed based on the observed structural dynamics: (i) ultrafast intra-molecular transfer driven by the initially coherent in-plane motion and (ii) inter-molecular solvent-mediated transfer driven by the out-of-plane modes that dominate the later motion." @default.
• W3011082968 created "2020-03-23" @default.
• W3011082968 creator A5000922141 @default.
• W3011082968 creator A5031747148 @default.
• W3011082968 creator A5085785032 @default.
• W3011082968 date "2020-03-01" @default.
• W3011082968 modified "2023-10-14" @default.
• W3011082968 title "Ultrafast dynamics of photo-excited 2-thiopyridone: Theoretical insights into triplet state population and proton transfer pathways" @default.
• W3011082968 cites W1963617920 @default.
• W3011082968 cites W1976762941 @default.
• W3011082968 cites W1991087940 @default.
• W3011082968 cites W1994136125 @default.
• W3011082968 cites W1996680640 @default.
• W3011082968 cites W1997041494 @default.
• W3011082968 cites W1997629722 @default.
• W3011082968 cites W2001457800 @default.
• W3011082968 cites W2008495834 @default.
• W3011082968 cites W2010556905 @default.
• W3011082968 cites W2012778107 @default.
• W3011082968 cites W2016454243 @default.
• W3011082968 cites W2017263291 @default.
• W3011082968 cites W2020640998 @default.
• W3011082968 cites W2021383450 @default.
• W3011082968 cites W2022908353 @default.
• W3011082968 cites W2023071471 @default.
• W3011082968 cites W2025713403 @default.
• W3011082968 cites W2030380628 @default.
• W3011082968 cites W2030741806 @default.
• W3011082968 cites W2034225086 @default.
• W3011082968 cites W2046757105 @default.
• W3011082968 cites W2052312990 @default.
• W3011082968 cites W2053337631 @default.
• W3011082968 cites W2054056590 @default.
• W3011082968 cites W2064577912 @default.
• W3011082968 cites W2064901375 @default.
• W3011082968 cites W2066374929 @default.
• W3011082968 cites W2067001573 @default.
• W3011082968 cites W2068920655 @default.
• W3011082968 cites W2071946319 @default.
• W3011082968 cites W2079986366 @default.
• W3011082968 cites W2080194069 @default.
• W3011082968 cites W2081604033 @default.
• W3011082968 cites W2083176628 @default.
• W3011082968 cites W2092516834 @default.
• W3011082968 cites W2094791114 @default.
• W3011082968 cites W2109779790 @default.
• W3011082968 cites W2112145363 @default.
• W3011082968 cites W2125903089 @default.
• W3011082968 cites W2135049775 @default.
• W3011082968 cites W2136797794 @default.
• W3011082968 cites W2148071898 @default.
• W3011082968 cites W2239528024 @default.
• W3011082968 cites W2255253194 @default.
• W3011082968 cites W2265452979 @default.
• W3011082968 cites W2282203130 @default.
• W3011082968 cites W2288878158 @default.
• W3011082968 cites W2326353536 @default.
• W3011082968 cites W2331104528 @default.
• W3011082968 cites W2332668224 @default.
• W3011082968 cites W2363632432 @default.
• W3011082968 cites W2428307817 @default.
• W3011082968 cites W2472474400 @default.
• W3011082968 cites W2498153120 @default.
• W3011082968 cites W2527705372 @default.
• W3011082968 cites W2527729894 @default.
• W3011082968 cites W2536803193 @default.
• W3011082968 cites W2604425980 @default.
• W3011082968 cites W2613872722 @default.
• W3011082968 cites W2620979419 @default.
• W3011082968 cites W2800894483 @default.
• W3011082968 cites W2802290512 @default.
• W3011082968 cites W2901435668 @default.
• W3011082968 cites W2948134368 @default.
• W3011082968 cites W2949753330 @default.
• W3011082968 cites W2972738436 @default.
• W3011082968 cites W2974319564 @default.
• W3011082968 cites W3100630735 @default.
• W3011082968 cites W3101218120 @default.
• W3011082968 cites W3102415912 @default.
• W3011082968 cites W3137318615 @default.
• W3011082968 doi "https://doi.org/10.1063/1.5143228" @default.
• W3011082968 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/7078009" @default.
• W3011082968 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32206689" @default.
• W3011082968 hasPublicationYear "2020" @default.
• W3011082968 type Work @default.
• W3011082968 sameAs 3011082968 @default.
• W3011082968 citedByCount "5" @default.
• W3011082968 countsByYear W30110829682020 @default.
• W3011082968 countsByYear W30110829682021 @default.
• W3011082968 countsByYear W30110829682023 @default.
• W3011082968 crossrefType "journal-article" @default.
• W3011082968 hasAuthorship W3011082968A5000922141 @default.
• W3011082968 hasAuthorship W3011082968A5031747148 @default.
• W3011082968 hasAuthorship W3011082968A5085785032 @default.
• W3011082968 hasBestOaLocation W30110829681 @default.
• W3011082968 hasConcept C121332964 @default.
• W3011082968 hasConcept C144024400 @default.
• W3011082968 hasConcept C149923435 @default.
• W3011082968 hasConcept C155220765 @default.
• W3011082968 hasConcept C159467904 @default.

• next