FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2016335091> ?p ?o ?g. }

• W2016335091 endingPage "024305" @default.
• W2016335091 startingPage "024305" @default.
• W2016335091 abstract "Oxidation state is a powerful concept that is widely used in chemistry and materials physics, although the concept itself is arguably ill-defined quantum mechanically. In this work, we present impartial comparison of four, well-recognized theoretical approaches based on Lowdin atomic orbital projection, Bader decomposition, maximally localized Wannier function, and occupation matrix diagonalization, for assessing how well transition metal oxidation states can be characterized. Here, we study a representative molecular complex, tris(bipyridine)ruthenium. We also consider the influence of water solvation through first-principles molecular dynamics as well as the improved electronic structure description for strongly correlated d-electrons by including Hubbard correction in density functional theory calculations." @default.
• W2016335091 created "2016-06-24" @default.
• W2016335091 creator A5072172171 @default.
• W2016335091 creator A5072536327 @default.
• W2016335091 date "2014-07-14" @default.
• W2016335091 modified "2023-09-24" @default.
• W2016335091 title "Theoretical oxidation state analysis of Ru-(bpy)3: Influence of water solvation and Hubbard correction in first-principles calculations" @default.
• W2016335091 cites W1650728208 @default.
• W2016335091 cites W1971396352 @default.
• W2016335091 cites W1974572661 @default.
• W2016335091 cites W1977335201 @default.
• W2016335091 cites W1981368803 @default.
• W2016335091 cites W1982607960 @default.
• W2016335091 cites W1984701855 @default.
• W2016335091 cites W1991107246 @default.
• W2016335091 cites W1991281512 @default.
• W2016335091 cites W1992987327 @default.
• W2016335091 cites W1999343339 @default.
• W2016335091 cites W2014416110 @default.
• W2016335091 cites W2022085321 @default.
• W2016335091 cites W2038767330 @default.
• W2016335091 cites W2039257777 @default.
• W2016335091 cites W2042938036 @default.
• W2016335091 cites W2043691039 @default.
• W2016335091 cites W2046001409 @default.
• W2016335091 cites W2046334528 @default.
• W2016335091 cites W2046604198 @default.
• W2016335091 cites W2069606630 @default.
• W2016335091 cites W2075414432 @default.
• W2016335091 cites W2080552503 @default.
• W2016335091 cites W2087585288 @default.
• W2016335091 cites W2088219285 @default.
• W2016335091 cites W2104660771 @default.
• W2016335091 cites W2105564187 @default.
• W2016335091 cites W2120145199 @default.
• W2016335091 cites W2121624572 @default.
• W2016335091 cites W2129393436 @default.
• W2016335091 cites W2161692217 @default.
• W2016335091 cites W2164805481 @default.
• W2016335091 cites W2317195954 @default.
• W2016335091 cites W2323811395 @default.
• W2016335091 cites W2324859472 @default.
• W2016335091 cites W2331224134 @default.
• W2016335091 cites W2950239415 @default.
• W2016335091 cites W3104339053 @default.
• W2016335091 cites W3106363431 @default.
• W2016335091 doi "https://doi.org/10.1063/1.4886406" @default.
• W2016335091 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25028017" @default.
• W2016335091 hasPublicationYear "2014" @default.
• W2016335091 type Work @default.
• W2016335091 sameAs 2016335091 @default.
• W2016335091 citedByCount "11" @default.
• W2016335091 countsByYear W20163350912016 @default.
• W2016335091 countsByYear W20163350912018 @default.
• W2016335091 countsByYear W20163350912019 @default.
• W2016335091 countsByYear W20163350912022 @default.
• W2016335091 countsByYear W20163350912023 @default.
• W2016335091 crossrefType "journal-article" @default.
• W2016335091 hasAuthorship W2016335091A5072172171 @default.
• W2016335091 hasAuthorship W2016335091A5072536327 @default.
• W2016335091 hasConcept C106074065 @default.
• W2016335091 hasConcept C11413529 @default.
• W2016335091 hasConcept C121332964 @default.
• W2016335091 hasConcept C124681953 @default.
• W2016335091 hasConcept C14022793 @default.
• W2016335091 hasConcept C147120987 @default.
• W2016335091 hasConcept C147597530 @default.
• W2016335091 hasConcept C148093993 @default.
• W2016335091 hasConcept C152365726 @default.
• W2016335091 hasConcept C159467904 @default.
• W2016335091 hasConcept C161790260 @default.
• W2016335091 hasConcept C178790620 @default.
• W2016335091 hasConcept C185592680 @default.
• W2016335091 hasConcept C22994065 @default.
• W2016335091 hasConcept C32909587 @default.
• W2016335091 hasConcept C33923547 @default.
• W2016335091 hasConcept C54101563 @default.
• W2016335091 hasConcept C55493867 @default.
• W2016335091 hasConcept C555196967 @default.
• W2016335091 hasConcept C56911000 @default.
• W2016335091 hasConcept C57493831 @default.
• W2016335091 hasConcept C62520636 @default.
• W2016335091 hasConcept C64147673 @default.
• W2016335091 hasConcept C84114770 @default.
• W2016335091 hasConcept C86025842 @default.
• W2016335091 hasConcept C93275456 @default.
• W2016335091 hasConceptScore W2016335091C106074065 @default.
• W2016335091 hasConceptScore W2016335091C11413529 @default.
• W2016335091 hasConceptScore W2016335091C121332964 @default.
• W2016335091 hasConceptScore W2016335091C124681953 @default.
• W2016335091 hasConceptScore W2016335091C14022793 @default.
• W2016335091 hasConceptScore W2016335091C147120987 @default.
• W2016335091 hasConceptScore W2016335091C147597530 @default.
• W2016335091 hasConceptScore W2016335091C148093993 @default.
• W2016335091 hasConceptScore W2016335091C152365726 @default.
• W2016335091 hasConceptScore W2016335091C159467904 @default.
• W2016335091 hasConceptScore W2016335091C161790260 @default.
• W2016335091 hasConceptScore W2016335091C178790620 @default.

• next