FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2014107908> ?p ?o ?g. }

• W2014107908 endingPage "11103" @default.
• W2014107908 startingPage "11103" @default.
• W2014107908 abstract "Theoretical studies of charge transport in organic conducting systems pose a unique challenge since they must describe both extremely short-ranged and fast processes (charge tunneling) and extremely long-ranged and slow ones (molecular ordering). The description of the mobility of electrons and holes in the hopping regime relies on the determination of intermolecular hopping rates in large-scale morphologies. Using Marcus theory these rates can be calculated from intermolecular transfer integrals and on-site energies. Here we present a detailed computational study on the accuracy and efficiency of density-functional theory based approaches to the determination of intermolecular transfer integrals. First, it is demonstrated how these can be obtained from quantum-chemistry calculations by forming the expectation value of a dimer Fock operator with frontier orbitals of two neighboring monomers based on a projective approach. We then consider the prototypical example of one pair out of a larger morphology of tris(8-hydroxyquinolinato)aluminium (Alq(3)) and study the influence of computational parameters, e.g. the choice of basis sets, exchange-correlation functional, and convergence criteria, on the calculated transfer integrals. The respective results are compared in order to derive an optimal strategy for future simulations based on the full morphology." @default.
• W2014107908 created "2016-06-24" @default.
• W2014107908 creator A5006425247 @default.
• W2014107908 creator A5039448321 @default.
• W2014107908 creator A5088030987 @default.
• W2014107908 date "2010-01-01" @default.
• W2014107908 modified "2023-10-16" @default.
• W2014107908 title "Density-functional based determination of intermolecular charge transfer properties for large-scale morphologies" @default.
• W2014107908 cites W1966235871 @default.
• W2014107908 cites W1972877216 @default.
• W2014107908 cites W1973336286 @default.
• W2014107908 cites W1986184691 @default.
• W2014107908 cites W1989060531 @default.
• W2014107908 cites W1990277472 @default.
• W2014107908 cites W1991815284 @default.
• W2014107908 cites W2001892780 @default.
• W2014107908 cites W2002480191 @default.
• W2014107908 cites W2004966049 @default.
• W2014107908 cites W2014535256 @default.
• W2014107908 cites W2018458584 @default.
• W2014107908 cites W2019276575 @default.
• W2014107908 cites W2022914117 @default.
• W2014107908 cites W2023949702 @default.
• W2014107908 cites W2035022788 @default.
• W2014107908 cites W2036860562 @default.
• W2014107908 cites W2049392014 @default.
• W2014107908 cites W2054778950 @default.
• W2014107908 cites W2057365584 @default.
• W2014107908 cites W2059399827 @default.
• W2014107908 cites W2063042481 @default.
• W2014107908 cites W2069009389 @default.
• W2014107908 cites W2075818587 @default.
• W2014107908 cites W2076332350 @default.
• W2014107908 cites W2076469462 @default.
• W2014107908 cites W2076569426 @default.
• W2014107908 cites W2077439257 @default.
• W2014107908 cites W2083168615 @default.
• W2014107908 cites W2083533372 @default.
• W2014107908 cites W2091275161 @default.
• W2014107908 cites W2098614409 @default.
• W2014107908 cites W2105564187 @default.
• W2014107908 cites W2106711539 @default.
• W2014107908 cites W2106824077 @default.
• W2014107908 cites W2110000484 @default.
• W2014107908 cites W2123874085 @default.
• W2014107908 cites W2130242039 @default.
• W2014107908 cites W2141517543 @default.
• W2014107908 cites W2142701860 @default.
• W2014107908 cites W2143981217 @default.
• W2014107908 cites W2148941593 @default.
• W2014107908 cites W2157377562 @default.
• W2014107908 cites W2157883438 @default.
• W2014107908 cites W2159387799 @default.
• W2014107908 cites W3021518424 @default.
• W2014107908 doi "https://doi.org/10.1039/c002337j" @default.
• W2014107908 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20689881" @default.
• W2014107908 hasPublicationYear "2010" @default.
• W2014107908 type Work @default.
• W2014107908 sameAs 2014107908 @default.
• W2014107908 citedByCount "211" @default.
• W2014107908 countsByYear W20141079082012 @default.
• W2014107908 countsByYear W20141079082013 @default.
• W2014107908 countsByYear W20141079082014 @default.
• W2014107908 countsByYear W20141079082015 @default.
• W2014107908 countsByYear W20141079082016 @default.
• W2014107908 countsByYear W20141079082017 @default.
• W2014107908 countsByYear W20141079082018 @default.
• W2014107908 countsByYear W20141079082019 @default.
• W2014107908 countsByYear W20141079082020 @default.
• W2014107908 countsByYear W20141079082021 @default.
• W2014107908 countsByYear W20141079082022 @default.
• W2014107908 countsByYear W20141079082023 @default.
• W2014107908 crossrefType "journal-article" @default.
• W2014107908 hasAuthorship W2014107908A5006425247 @default.
• W2014107908 hasAuthorship W2014107908A5039448321 @default.
• W2014107908 hasAuthorship W2014107908A5088030987 @default.
• W2014107908 hasConcept C120398109 @default.
• W2014107908 hasConcept C121332964 @default.
• W2014107908 hasConcept C121864883 @default.
• W2014107908 hasConcept C123669783 @default.
• W2014107908 hasConcept C12426560 @default.
• W2014107908 hasConcept C147120987 @default.
• W2014107908 hasConcept C147597530 @default.
• W2014107908 hasConcept C147789679 @default.
• W2014107908 hasConcept C148898269 @default.
• W2014107908 hasConcept C152365726 @default.
• W2014107908 hasConcept C159467904 @default.
• W2014107908 hasConcept C166950319 @default.
• W2014107908 hasConcept C185592680 @default.
• W2014107908 hasConcept C188082385 @default.
• W2014107908 hasConcept C189394030 @default.
• W2014107908 hasConcept C2524010 @default.
• W2014107908 hasConcept C32909587 @default.
• W2014107908 hasConcept C33923547 @default.
• W2014107908 hasConcept C62520636 @default.
• W2014107908 hasConcept C89169741 @default.
• W2014107908 hasConcept C93391505 @default.
• W2014107908 hasConceptScore W2014107908C120398109 @default.

• next