FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2018962721> ?p ?o ?g. }

• W2018962721 abstract "As is now well established, a first order expansion of the Hohenberg–Kohn total energy density functional about a trial input density, namely, the Harris–Foulkes functional, can be used to rationalize a non self consistent tight binding model. If the expansion is taken to second order then the energy and electron density matrix need to be calculated self consistently and from this functional one can derive a charge self consistent tight binding theory. In this paper we have used this to describe a polarizable ion tight binding model which has the benefit of treating charge transfer in point multipoles. This admits a ready description of ionic polarizability and crystal field splitting. It is necessary in constructing such a model to find a number of parameters that mimic their more exact counterparts in the density functional theory. We describe in detail how this is done using a combination of intuition, exact analytical fitting, and a genetic optimization algorithm. Having obtained model parameters we show that this constitutes a transferable scheme that can be applied rather universally to small and medium sized organic molecules. We have shown that the model gives a good account of static structural and dynamic vibrational properties of a library of molecules, and finally we demonstrate the model's capability by showing a real time simulation of an enolization reaction in aqueous solution. In two subsequent papers, we show that the model is a great deal more general in that it will describe solvents and solid substrates and that therefore we have created a self consistent quantum mechanical scheme that may be applied to simulations in heterogeneous catalysis." @default.
• W2018962721 created "2016-06-24" @default.
• W2018962721 creator A5007823010 @default.
• W2018962721 creator A5025600767 @default.
• W2018962721 creator A5030490402 @default.
• W2018962721 creator A5045373383 @default.
• W2018962721 creator A5060108400 @default.
• W2018962721 date "2014-07-28" @default.
• W2018962721 modified "2023-10-17" @default.
• W2018962721 title "Universal tight binding model for chemical reactions in solution and at surfaces. I. Organic molecules" @default.
• W2018962721 cites W1964059625 @default.
• W2018962721 cites W1965092590 @default.
• W2018962721 cites W1967882612 @default.
• W2018962721 cites W1969064467 @default.
• W2018962721 cites W1973899958 @default.
• W2018962721 cites W1975157420 @default.
• W2018962721 cites W1976085322 @default.
• W2018962721 cites W1976106600 @default.
• W2018962721 cites W1977458178 @default.
• W2018962721 cites W1988636074 @default.
• W2018962721 cites W1992028354 @default.
• W2018962721 cites W1995049012 @default.
• W2018962721 cites W2003834240 @default.
• W2018962721 cites W2008238986 @default.
• W2018962721 cites W2022696619 @default.
• W2018962721 cites W2022917520 @default.
• W2018962721 cites W2030976617 @default.
• W2018962721 cites W2032084435 @default.
• W2018962721 cites W2032576009 @default.
• W2018962721 cites W2034239462 @default.
• W2018962721 cites W2043997859 @default.
• W2018962721 cites W2044940178 @default.
• W2018962721 cites W2049170277 @default.
• W2018962721 cites W2064489628 @default.
• W2018962721 cites W2067296924 @default.
• W2018962721 cites W2075966481 @default.
• W2018962721 cites W2077973224 @default.
• W2018962721 cites W2085777325 @default.
• W2018962721 cites W2087138441 @default.
• W2018962721 cites W2090068006 @default.
• W2018962721 cites W2095518802 @default.
• W2018962721 cites W2107278155 @default.
• W2018962721 cites W2127336290 @default.
• W2018962721 cites W2160684505 @default.
• W2018962721 cites W2167872912 @default.
• W2018962721 cites W2230728100 @default.
• W2018962721 cites W2313894029 @default.
• W2018962721 cites W3004921628 @default.
• W2018962721 cites W3101215271 @default.
• W2018962721 cites W602901526 @default.
• W2018962721 doi "https://doi.org/10.1063/1.4887095" @default.
• W2018962721 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25084922" @default.
• W2018962721 hasPublicationYear "2014" @default.
• W2018962721 type Work @default.
• W2018962721 sameAs 2018962721 @default.
• W2018962721 citedByCount "7" @default.
• W2018962721 countsByYear W20189627212014 @default.
• W2018962721 countsByYear W20189627212015 @default.
• W2018962721 countsByYear W20189627212016 @default.
• W2018962721 countsByYear W20189627212020 @default.
• W2018962721 crossrefType "journal-article" @default.
• W2018962721 hasAuthorship W2018962721A5007823010 @default.
• W2018962721 hasAuthorship W2018962721A5025600767 @default.
• W2018962721 hasAuthorship W2018962721A5030490402 @default.
• W2018962721 hasAuthorship W2018962721A5045373383 @default.
• W2018962721 hasAuthorship W2018962721A5060108400 @default.
• W2018962721 hasBestOaLocation W20189627212 @default.
• W2018962721 hasConcept C121332964 @default.
• W2018962721 hasConcept C121864883 @default.
• W2018962721 hasConcept C139287275 @default.
• W2018962721 hasConcept C147597530 @default.
• W2018962721 hasConcept C148093993 @default.
• W2018962721 hasConcept C152365726 @default.
• W2018962721 hasConcept C159467904 @default.
• W2018962721 hasConcept C182063899 @default.
• W2018962721 hasConcept C185592680 @default.
• W2018962721 hasConcept C2776122248 @default.
• W2018962721 hasConcept C32909587 @default.
• W2018962721 hasConcept C62520636 @default.
• W2018962721 hasConcept C86025842 @default.
• W2018962721 hasConceptScore W2018962721C121332964 @default.
• W2018962721 hasConceptScore W2018962721C121864883 @default.
• W2018962721 hasConceptScore W2018962721C139287275 @default.
• W2018962721 hasConceptScore W2018962721C147597530 @default.
• W2018962721 hasConceptScore W2018962721C148093993 @default.
• W2018962721 hasConceptScore W2018962721C152365726 @default.
• W2018962721 hasConceptScore W2018962721C159467904 @default.
• W2018962721 hasConceptScore W2018962721C182063899 @default.
• W2018962721 hasConceptScore W2018962721C185592680 @default.
• W2018962721 hasConceptScore W2018962721C2776122248 @default.
• W2018962721 hasConceptScore W2018962721C32909587 @default.
• W2018962721 hasConceptScore W2018962721C62520636 @default.
• W2018962721 hasConceptScore W2018962721C86025842 @default.
• W2018962721 hasFunder F4320334627 @default.
• W2018962721 hasIssue "4" @default.
• W2018962721 hasLocation W20189627211 @default.
• W2018962721 hasLocation W20189627212 @default.
• W2018962721 hasLocation W20189627213 @default.
• W2018962721 hasLocation W20189627214 @default.
• W2018962721 hasLocation W20189627215 @default.

• next