Matches in SemOpenAlex for { <https://semopenalex.org/work/W2606052168> ?p ?o ?g. }
- W2606052168 endingPage "1092" @default.
- W2606052168 startingPage "1084" @default.
- W2606052168 abstract "The performances, in the description of excited state potential energy surfaces, of several density functional approximations representative of the currently most applied exchange correlation functionals' families have been tested with respect to post Hartree-Fock references (here Symmetry Adapted Cluster-Configuration Interaction results). An experimentally well-characterized intermolecular proton transfer reaction has been considered as test case. The computed potential energy profiles were analyzed both in the gas phase and in toluene solution, here represented as a polarizable continuum model. The presence of intermolecular (dark) and intramolecular (bright) charge transfer excited states, whose polarity strongly differs along the reaction pathway, makes clear that only subtle compensation between spurious electronic effects-related to the incorrect asymptotic behavior of the functional-and solvent stabilization of polar states leads to the overall correct description of this excited state reaction when using global hybrids with low percentage of Hartree Fock exchange. © 2017 Wiley Periodicals, Inc." @default.
- W2606052168 created "2017-04-28" @default.
- W2606052168 creator A5017816540 @default.
- W2606052168 creator A5018498770 @default.
- W2606052168 creator A5058606943 @default.
- W2606052168 creator A5061756838 @default.
- W2606052168 creator A5063417271 @default.
- W2606052168 creator A5069821016 @default.
- W2606052168 creator A5089968818 @default.
- W2606052168 date "2017-04-13" @default.
- W2606052168 modified "2023-09-30" @default.
- W2606052168 title "Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study" @default.
- W2606052168 cites W1538924167 @default.
- W2606052168 cites W1563033401 @default.
- W2606052168 cites W1643643809 @default.
- W2606052168 cites W1968241508 @default.
- W2606052168 cites W1970292201 @default.
- W2606052168 cites W1975606596 @default.
- W2606052168 cites W1976376961 @default.
- W2606052168 cites W1980197072 @default.
- W2606052168 cites W1981368803 @default.
- W2606052168 cites W1982356449 @default.
- W2606052168 cites W1984614201 @default.
- W2606052168 cites W1986783124 @default.
- W2606052168 cites W1991300868 @default.
- W2606052168 cites W1993898990 @default.
- W2606052168 cites W1996095059 @default.
- W2606052168 cites W1996943850 @default.
- W2606052168 cites W1997012750 @default.
- W2606052168 cites W1997651075 @default.
- W2606052168 cites W1998678322 @default.
- W2606052168 cites W2000500972 @default.
- W2606052168 cites W2000798385 @default.
- W2606052168 cites W2008423326 @default.
- W2606052168 cites W2013828616 @default.
- W2606052168 cites W2019923061 @default.
- W2606052168 cites W2021908552 @default.
- W2606052168 cites W2023271753 @default.
- W2606052168 cites W2029105573 @default.
- W2606052168 cites W2031925673 @default.
- W2606052168 cites W2032719166 @default.
- W2606052168 cites W2040134477 @default.
- W2606052168 cites W2044591029 @default.
- W2606052168 cites W2044913987 @default.
- W2606052168 cites W2046270983 @default.
- W2606052168 cites W2047644723 @default.
- W2606052168 cites W2050056663 @default.
- W2606052168 cites W2050873670 @default.
- W2606052168 cites W2052637367 @default.
- W2606052168 cites W2056150474 @default.
- W2606052168 cites W2058398316 @default.
- W2606052168 cites W2058574018 @default.
- W2606052168 cites W2059579773 @default.
- W2606052168 cites W2062852634 @default.
- W2606052168 cites W2063663126 @default.
- W2606052168 cites W2068309513 @default.
- W2606052168 cites W2074025777 @default.
- W2606052168 cites W2082917109 @default.
- W2606052168 cites W2084710314 @default.
- W2606052168 cites W2086957099 @default.
- W2606052168 cites W2088845938 @default.
- W2606052168 cites W2088902741 @default.
- W2606052168 cites W2092273957 @default.
- W2606052168 cites W2095703956 @default.
- W2606052168 cites W2095755286 @default.
- W2606052168 cites W2112850441 @default.
- W2606052168 cites W2117307259 @default.
- W2606052168 cites W2125283882 @default.
- W2606052168 cites W2125918806 @default.
- W2606052168 cites W2135261522 @default.
- W2606052168 cites W2143981217 @default.
- W2606052168 cites W2148284063 @default.
- W2606052168 cites W2150697053 @default.
- W2606052168 cites W2169262306 @default.
- W2606052168 cites W2286996624 @default.
- W2606052168 cites W2325598235 @default.
- W2606052168 cites W2329446992 @default.
- W2606052168 cites W2330173546 @default.
- W2606052168 cites W2332448962 @default.
- W2606052168 cites W2333063837 @default.
- W2606052168 cites W2335995906 @default.
- W2606052168 doi "https://doi.org/10.1002/jcc.24780" @default.
- W2606052168 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/28409849" @default.
- W2606052168 hasPublicationYear "2017" @default.
- W2606052168 type Work @default.
- W2606052168 sameAs 2606052168 @default.
- W2606052168 citedByCount "15" @default.
- W2606052168 countsByYear W26060521682017 @default.
- W2606052168 countsByYear W26060521682018 @default.
- W2606052168 countsByYear W26060521682019 @default.
- W2606052168 countsByYear W26060521682020 @default.
- W2606052168 countsByYear W26060521682021 @default.
- W2606052168 countsByYear W26060521682023 @default.
- W2606052168 crossrefType "journal-article" @default.
- W2606052168 hasAuthorship W2606052168A5017816540 @default.
- W2606052168 hasAuthorship W2606052168A5018498770 @default.
- W2606052168 hasAuthorship W2606052168A5058606943 @default.
- W2606052168 hasAuthorship W2606052168A5061756838 @default.