Matches in SemOpenAlex for { <https://semopenalex.org/work/W2922885299> ?p ?o ?g. }
- W2922885299 endingPage "13439" @default.
- W2922885299 startingPage "13428" @default.
- W2922885299 abstract "Different developments in chemistry and emerging technologies have generated a renewed interest in the properties of molecular excited states. We present herein the partition of black-box, size-consistent equation-of-motion coupled cluster singles and doubles (EOM-CCSD) excitation energies within the framework of the interacting quantum atoms (IQA) formalism. We denote this method as IQA/EOM-CCSD. We illustrate this approach by considering small molecules used often in the study of excited states. This investigation shows how the combination of IQA and EOM-CCSD may provide valuable insights into the molecular changes induced by electron excitation via the real space distribution of the energy of an absorbed photon in a molecular system. Our results reveal (i) the most energetically deformed atomic basins and (ii) the most affected covalent and non-covalent interactions within a molecule due to a given photoexcitation. In other words, this kind of analysis provides insights into the spatial energetic redistribution accompanying an electronic excitation, with interesting foreseeable applications in the rational design of photoexcitations with tailored chemical effects. Altogether, we expect that the IQA/EOM-CCSD excitation energy partition will prove useful in the understanding of systems and processes of interest in photophysics and photochemistry." @default.
- W2922885299 created "2019-04-01" @default.
- W2922885299 creator A5022859338 @default.
- W2922885299 creator A5023923464 @default.
- W2922885299 creator A5024706573 @default.
- W2922885299 creator A5032270054 @default.
- W2922885299 creator A5048089122 @default.
- W2922885299 creator A5050603035 @default.
- W2922885299 creator A5078023435 @default.
- W2922885299 date "2019-01-01" @default.
- W2922885299 modified "2023-10-16" @default.
- W2922885299 title "Partition of electronic excitation energies: the IQA/EOM-CCSD method" @default.
- W2922885299 cites W1969685787 @default.
- W2922885299 cites W1975485211 @default.
- W2922885299 cites W1986055213 @default.
- W2922885299 cites W1997572663 @default.
- W2922885299 cites W1998628748 @default.
- W2922885299 cites W2000591323 @default.
- W2922885299 cites W2014774264 @default.
- W2922885299 cites W2024629962 @default.
- W2922885299 cites W2026984328 @default.
- W2922885299 cites W2030885873 @default.
- W2922885299 cites W2033481638 @default.
- W2922885299 cites W2047645037 @default.
- W2922885299 cites W2050170853 @default.
- W2922885299 cites W2052512097 @default.
- W2922885299 cites W2058221878 @default.
- W2922885299 cites W2063803798 @default.
- W2922885299 cites W2066481445 @default.
- W2922885299 cites W2072356228 @default.
- W2922885299 cites W2076816503 @default.
- W2922885299 cites W2078503243 @default.
- W2922885299 cites W2079325065 @default.
- W2922885299 cites W2084168607 @default.
- W2922885299 cites W2087984561 @default.
- W2922885299 cites W2104919283 @default.
- W2922885299 cites W2124111833 @default.
- W2922885299 cites W2124294670 @default.
- W2922885299 cites W2129680292 @default.
- W2922885299 cites W2140952313 @default.
- W2922885299 cites W2147304506 @default.
- W2922885299 cites W2157866962 @default.
- W2922885299 cites W2163207833 @default.
- W2922885299 cites W2321988825 @default.
- W2922885299 cites W2322325792 @default.
- W2922885299 cites W2339103331 @default.
- W2922885299 cites W2418307785 @default.
- W2922885299 cites W2466425080 @default.
- W2922885299 cites W2499071604 @default.
- W2922885299 cites W2511739655 @default.
- W2922885299 cites W2586166897 @default.
- W2922885299 cites W2593437050 @default.
- W2922885299 cites W2766208567 @default.
- W2922885299 cites W2782319306 @default.
- W2922885299 cites W2799444469 @default.
- W2922885299 cites W2803570910 @default.
- W2922885299 cites W2898548611 @default.
- W2922885299 cites W2951744163 @default.
- W2922885299 cites W4205576568 @default.
- W2922885299 cites W4231266850 @default.
- W2922885299 doi "https://doi.org/10.1039/c9cp00530g" @default.
- W2922885299 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30942218" @default.
- W2922885299 hasPublicationYear "2019" @default.
- W2922885299 type Work @default.
- W2922885299 sameAs 2922885299 @default.
- W2922885299 citedByCount "16" @default.
- W2922885299 countsByYear W29228852992019 @default.
- W2922885299 countsByYear W29228852992020 @default.
- W2922885299 countsByYear W29228852992021 @default.
- W2922885299 countsByYear W29228852992022 @default.
- W2922885299 countsByYear W29228852992023 @default.
- W2922885299 crossrefType "journal-article" @default.
- W2922885299 hasAuthorship W2922885299A5022859338 @default.
- W2922885299 hasAuthorship W2922885299A5023923464 @default.
- W2922885299 hasAuthorship W2922885299A5024706573 @default.
- W2922885299 hasAuthorship W2922885299A5032270054 @default.
- W2922885299 hasAuthorship W2922885299A5048089122 @default.
- W2922885299 hasAuthorship W2922885299A5050603035 @default.
- W2922885299 hasAuthorship W2922885299A5078023435 @default.
- W2922885299 hasBestOaLocation W29228852992 @default.
- W2922885299 hasConcept C114614502 @default.
- W2922885299 hasConcept C121332964 @default.
- W2922885299 hasConcept C155220765 @default.
- W2922885299 hasConcept C159467904 @default.
- W2922885299 hasConcept C181500209 @default.
- W2922885299 hasConcept C184779094 @default.
- W2922885299 hasConcept C185592680 @default.
- W2922885299 hasConcept C19637589 @default.
- W2922885299 hasConcept C32909587 @default.
- W2922885299 hasConcept C33923547 @default.
- W2922885299 hasConcept C41999313 @default.
- W2922885299 hasConcept C42812 @default.
- W2922885299 hasConcept C62520636 @default.
- W2922885299 hasConcept C83581075 @default.
- W2922885299 hasConceptScore W2922885299C114614502 @default.
- W2922885299 hasConceptScore W2922885299C121332964 @default.
- W2922885299 hasConceptScore W2922885299C155220765 @default.
- W2922885299 hasConceptScore W2922885299C159467904 @default.