Matches in SemOpenAlex for { <https://semopenalex.org/work/W3049014415> ?p ?o ?g. }
- W3049014415 abstract "Charge transfer and multi-exciton states are among the most difficult to characterize using electronic structure theories. Previously, restricted active space-spin flip (RAS-SF) methods have been applied to describe multi-exciton states, but these have not yet been shown to be useful for charge-transfer states. Herein, a variant of RAS-SF is introduced to treat charge-transfer states and electronic couplings. This approach relies on partitioning of the full RAS-SF Hamiltonian into charge-transfer and non-charge-transfer blocks, allowing the different types of diabatic states to be resolved in a straightforward fashion. To demonstrate this approach in practice, model dimer systems, intramolecular charge-transfer dyads, and an intramolecular singlet fission system were examined. Being low-cost and relatively accurate, RAS-SF provides important insight into electron transfer pathways in conventional donor-acceptor systems, as well as characterizations of charge transfer mechanisms involving strongly correlated multi-exciton states. Studies of electron transfer from an intramolecular singlet fission chromophore to an anthraquinone acceptor demonstrate the unique capabilities of the proposed RAS-SF method." @default.
- W3049014415 created "2020-08-21" @default.
- W3049014415 creator A5042777510 @default.
- W3049014415 creator A5076054100 @default.
- W3049014415 date "2020-08-13" @default.
- W3049014415 modified "2023-09-30" @default.
- W3049014415 title "Charge transfer via spin flip configuration interaction: Benchmarks and application to singlet fission" @default.
- W3049014415 cites W1504277857 @default.
- W3049014415 cites W1600043873 @default.
- W3049014415 cites W1973532559 @default.
- W3049014415 cites W1976766429 @default.
- W3049014415 cites W1979426988 @default.
- W3049014415 cites W1980197072 @default.
- W3049014415 cites W1981740386 @default.
- W3049014415 cites W1990462423 @default.
- W3049014415 cites W1991498668 @default.
- W3049014415 cites W1996649758 @default.
- W3049014415 cites W2000798385 @default.
- W3049014415 cites W2001177502 @default.
- W3049014415 cites W2003679741 @default.
- W3049014415 cites W2009018767 @default.
- W3049014415 cites W2009596258 @default.
- W3049014415 cites W2012458244 @default.
- W3049014415 cites W2013828616 @default.
- W3049014415 cites W2015115007 @default.
- W3049014415 cites W2015197535 @default.
- W3049014415 cites W2017629110 @default.
- W3049014415 cites W2019086640 @default.
- W3049014415 cites W2019678428 @default.
- W3049014415 cites W2022614861 @default.
- W3049014415 cites W2022747944 @default.
- W3049014415 cites W2022855606 @default.
- W3049014415 cites W2023119502 @default.
- W3049014415 cites W2023704257 @default.
- W3049014415 cites W2023769866 @default.
- W3049014415 cites W2026172453 @default.
- W3049014415 cites W2026698968 @default.
- W3049014415 cites W2027252261 @default.
- W3049014415 cites W2027946724 @default.
- W3049014415 cites W2028302592 @default.
- W3049014415 cites W2029667189 @default.
- W3049014415 cites W2029804786 @default.
- W3049014415 cites W2029867653 @default.
- W3049014415 cites W2031904472 @default.
- W3049014415 cites W2040134477 @default.
- W3049014415 cites W2042641283 @default.
- W3049014415 cites W2046197522 @default.
- W3049014415 cites W2046604198 @default.
- W3049014415 cites W2051559217 @default.
- W3049014415 cites W2051661606 @default.
- W3049014415 cites W2052266964 @default.
- W3049014415 cites W2053304661 @default.
- W3049014415 cites W2056256630 @default.
- W3049014415 cites W2058242045 @default.
- W3049014415 cites W2060180530 @default.
- W3049014415 cites W2066870295 @default.
- W3049014415 cites W2069220930 @default.
- W3049014415 cites W2071040663 @default.
- W3049014415 cites W2076627735 @default.
- W3049014415 cites W2078515726 @default.
- W3049014415 cites W2078607719 @default.
- W3049014415 cites W2082037815 @default.
- W3049014415 cites W2082884059 @default.
- W3049014415 cites W2091201245 @default.
- W3049014415 cites W2093111577 @default.
- W3049014415 cites W2094642658 @default.
- W3049014415 cites W2095474273 @default.
- W3049014415 cites W2095695247 @default.
- W3049014415 cites W2112850441 @default.
- W3049014415 cites W2131867628 @default.
- W3049014415 cites W2132624011 @default.
- W3049014415 cites W2139862511 @default.
- W3049014415 cites W2143981217 @default.
- W3049014415 cites W2148284063 @default.
- W3049014415 cites W2161179528 @default.
- W3049014415 cites W2161660804 @default.
- W3049014415 cites W2168668662 @default.
- W3049014415 cites W2277368319 @default.
- W3049014415 cites W2278072532 @default.
- W3049014415 cites W2279515881 @default.
- W3049014415 cites W2315490569 @default.
- W3049014415 cites W2318124440 @default.
- W3049014415 cites W2318255726 @default.
- W3049014415 cites W2324667269 @default.
- W3049014415 cites W2327222506 @default.
- W3049014415 cites W2327751214 @default.
- W3049014415 cites W2330663998 @default.
- W3049014415 cites W2331948180 @default.
- W3049014415 cites W2460573942 @default.
- W3049014415 cites W2516060336 @default.
- W3049014415 cites W2519304388 @default.
- W3049014415 cites W2560839872 @default.
- W3049014415 cites W2561527643 @default.
- W3049014415 cites W2566553916 @default.
- W3049014415 cites W2567777863 @default.
- W3049014415 cites W2567833818 @default.
- W3049014415 cites W2577276852 @default.
- W3049014415 cites W2582067970 @default.
- W3049014415 cites W2598728156 @default.
- W3049014415 cites W2624924269 @default.