FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3100417171> ?p ?o ?g. }

• W3100417171 abstract "Using density functional theory calculations, we have investigated the interactions between hydrogen molecules and metalloporphyrins. A metal atom, such as Ca or Ti, is introduced for incorporation in the central N(4) cavity. Within local density approximation (generalized gradient approximation), we find that the average binding energy of H(2) to the Ca atom is about 0.25 (0.1) eV/H(2) up to four H(2) molecules, whereas that to the Ti atom is about 0.6 (0.3) eV per H(2) up to two H(2) molecules. Our analysis of orbital hybridization between the inserted metal atom and molecular hydrogen shows that H(2) binds weakly to Ca-porphyrin through a weak electric polarization in dihydrogen, but is strongly hybridized with Ti-porphyrin through the Kubas interaction. The presence of d orbitals in Ti may explain the difference in the interaction types." @default.
• W3100417171 created "2020-11-23" @default.
• W3100417171 creator A5025699953 @default.
• W3100417171 creator A5045230857 @default.
• W3100417171 creator A5067424235 @default.
• W3100417171 date "2011-06-15" @default.
• W3100417171 modified "2023-10-11" @default.
• W3100417171 title "Origins of dihydrogen binding to metal-inserted porphyrins: Electric polarization and Kubas interaction" @default.
• W3100417171 cites W1521419108 @default.
• W3100417171 cites W1968329568 @default.
• W3100417171 cites W1968981312 @default.
• W3100417171 cites W1972169221 @default.
• W3100417171 cites W1974285120 @default.
• W3100417171 cites W1975501285 @default.
• W3100417171 cites W1986465188 @default.
• W3100417171 cites W1995416503 @default.
• W3100417171 cites W1998395667 @default.
• W3100417171 cites W2002558412 @default.
• W3100417171 cites W2003588268 @default.
• W3100417171 cites W2009392824 @default.
• W3100417171 cites W2009499863 @default.
• W3100417171 cites W2009598945 @default.
• W3100417171 cites W2013006419 @default.
• W3100417171 cites W2027027717 @default.
• W3100417171 cites W2028229457 @default.
• W3100417171 cites W2034842109 @default.
• W3100417171 cites W2035020401 @default.
• W3100417171 cites W2047222566 @default.
• W3100417171 cites W2050897746 @default.
• W3100417171 cites W2057544815 @default.
• W3100417171 cites W2063070662 @default.
• W3100417171 cites W2063471264 @default.
• W3100417171 cites W2069970015 @default.
• W3100417171 cites W2071108057 @default.
• W3100417171 cites W2078029441 @default.
• W3100417171 cites W2079105963 @default.
• W3100417171 cites W2079747804 @default.
• W3100417171 cites W2083222334 @default.
• W3100417171 cites W2087428825 @default.
• W3100417171 cites W2087585288 @default.
• W3100417171 cites W2089955968 @default.
• W3100417171 cites W2091704349 @default.
• W3100417171 cites W2094799619 @default.
• W3100417171 cites W2102520576 @default.
• W3100417171 cites W2112544185 @default.
• W3100417171 cites W2140479136 @default.
• W3100417171 cites W2145624705 @default.
• W3100417171 cites W2152047197 @default.
• W3100417171 cites W2155566701 @default.
• W3100417171 cites W2307653205 @default.
• W3100417171 cites W3103908306 @default.
• W3100417171 doi "https://doi.org/10.1063/1.3583813" @default.
• W3100417171 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21702570" @default.
• W3100417171 hasPublicationYear "2011" @default.
• W3100417171 type Work @default.
• W3100417171 sameAs 3100417171 @default.
• W3100417171 citedByCount "5" @default.
• W3100417171 countsByYear W31004171712012 @default.
• W3100417171 countsByYear W31004171712016 @default.
• W3100417171 countsByYear W31004171712022 @default.
• W3100417171 countsByYear W31004171712023 @default.
• W3100417171 crossrefType "journal-article" @default.
• W3100417171 hasAuthorship W3100417171A5025699953 @default.
• W3100417171 hasAuthorship W3100417171A5045230857 @default.
• W3100417171 hasAuthorship W3100417171A5067424235 @default.
• W3100417171 hasBestOaLocation W31004171712 @default.
• W3100417171 hasConcept C121332964 @default.
• W3100417171 hasConcept C139358910 @default.
• W3100417171 hasConcept C147120987 @default.
• W3100417171 hasConcept C147597530 @default.
• W3100417171 hasConcept C147789679 @default.
• W3100417171 hasConcept C149635348 @default.
• W3100417171 hasConcept C152365726 @default.
• W3100417171 hasConcept C178790620 @default.
• W3100417171 hasConcept C184779094 @default.
• W3100417171 hasConcept C185592680 @default.
• W3100417171 hasConcept C189394030 @default.
• W3100417171 hasConcept C205049153 @default.
• W3100417171 hasConcept C2776640939 @default.
• W3100417171 hasConcept C2779480358 @default.
• W3100417171 hasConcept C2781311116 @default.
• W3100417171 hasConcept C32909587 @default.
• W3100417171 hasConcept C41008148 @default.
• W3100417171 hasConcept C512968161 @default.
• W3100417171 hasConcept C544153396 @default.
• W3100417171 hasConcept C58312451 @default.
• W3100417171 hasConcept C62520636 @default.
• W3100417171 hasConcept C75473681 @default.
• W3100417171 hasConcept C8010536 @default.
• W3100417171 hasConcept C93282013 @default.
• W3100417171 hasConceptScore W3100417171C121332964 @default.
• W3100417171 hasConceptScore W3100417171C139358910 @default.
• W3100417171 hasConceptScore W3100417171C147120987 @default.
• W3100417171 hasConceptScore W3100417171C147597530 @default.
• W3100417171 hasConceptScore W3100417171C147789679 @default.
• W3100417171 hasConceptScore W3100417171C149635348 @default.
• W3100417171 hasConceptScore W3100417171C152365726 @default.
• W3100417171 hasConceptScore W3100417171C178790620 @default.
• W3100417171 hasConceptScore W3100417171C184779094 @default.
• W3100417171 hasConceptScore W3100417171C185592680 @default.

• next