FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4226343820> ?p ?o ?g. }

• W4226343820 endingPage "323" @default.
• W4226343820 startingPage "301" @default.
• W4226343820 abstract "The position of the linear response function (LRF) in conceptual density functional theory (CDFT), more precisely in the response function tree, is outlined. The up to recently limited interest for its calculation, interpretation, and use in the CDFT literature is contrasted with the extensive use of its frequency-dependent counterpart in time-dependent DFT for the obtention of electronic transition energies. Through wave function perturbation theory, the exact expression for the LRF is derived, and different approximate schemes in the context of coupled perturbed Hartree–Fock or Kohn–Sham theory are put forward, enabling a relatively straightforward evaluation, in particular, at the independent particle approximation. Applied to free atoms, the LRF is scrutinized for its physical significance and the link to its mathematical properties. Different representations are put forward to extract the chemistry contained in this six-dimensional kernel. With 2D contour plots of the radial distribution function and its 1D cross section, the shell structure of atoms is retrieved as contained in the LRF. In the case of molecules, the atom-condensed representation of the LRF regains inductive and mesomeric effects, electron delocalization, aromaticity, and anti-aromaticity. Thereby, the at-first-awkward expression for the LRF showcases its deep chemical content, linking also the chemist's transferability of functional groups and Kohn's nearsightedness of matter concept. The role of the LRF in the interpretation and prediction of molecular conductivity is scrutinized, based on an analogy with its forerunner in Hückel's π- electron theory, Coulson's atom–atom polarizability. In a separate section, the link between the LRF and von Lilienfeld's alchemical derivatives is highlighted. The power of these alchemical derivatives in efficient navigation through chemical compound space through investigation of molecular mutants is illustrated with examples varying from proof-of-concept neutral atom to neutral atom mutations to the prediction of binding energies of oxygen reduction reaction intermediates on alloys of Pt, Pd, and Ni, as an illustration of the spectacular efficiency of the alchemical ansatz upon computational screening of catalysts." @default.
• W4226343820 created "2022-05-05" @default.
• W4226343820 creator A5039531593 @default.
• W4226343820 date "2022-04-15" @default.
• W4226343820 modified "2023-10-16" @default.
• W4226343820 title "The Linear Response Function" @default.
• W4226343820 cites W1974479265 @default.
• W4226343820 cites W1976377055 @default.
• W4226343820 cites W1981541921 @default.
• W4226343820 cites W1989018077 @default.
• W4226343820 cites W1997506257 @default.
• W4226343820 cites W2006006349 @default.
• W4226343820 cites W2014240382 @default.
• W4226343820 cites W2017340129 @default.
• W4226343820 cites W2021694444 @default.
• W4226343820 cites W2022080248 @default.
• W4226343820 cites W2023088022 @default.
• W4226343820 cites W2026275262 @default.
• W4226343820 cites W2035753075 @default.
• W4226343820 cites W2039789659 @default.
• W4226343820 cites W2041205041 @default.
• W4226343820 cites W2041670477 @default.
• W4226343820 cites W2042291334 @default.
• W4226343820 cites W2045555620 @default.
• W4226343820 cites W2058398316 @default.
• W4226343820 cites W2059000908 @default.
• W4226343820 cites W2063152281 @default.
• W4226343820 cites W2064149267 @default.
• W4226343820 cites W2072565812 @default.
• W4226343820 cites W2075930604 @default.
• W4226343820 cites W2076196807 @default.
• W4226343820 cites W2079159262 @default.
• W4226343820 cites W2089487032 @default.
• W4226343820 cites W2095038962 @default.
• W4226343820 cites W2095238076 @default.
• W4226343820 cites W2097508444 @default.
• W4226343820 cites W2101958915 @default.
• W4226343820 cites W2106589640 @default.
• W4226343820 cites W2128332443 @default.
• W4226343820 cites W2131036584 @default.
• W4226343820 cites W2142501550 @default.
• W4226343820 cites W2144189083 @default.
• W4226343820 cites W2144821086 @default.
• W4226343820 cites W2151571625 @default.
• W4226343820 cites W2215330127 @default.
• W4226343820 cites W2323802013 @default.
• W4226343820 cites W2332136158 @default.
• W4226343820 cites W2332684007 @default.
• W4226343820 cites W2461011492 @default.
• W4226343820 cites W2505463589 @default.
• W4226343820 cites W2516501439 @default.
• W4226343820 cites W2759635967 @default.
• W4226343820 cites W2766857509 @default.
• W4226343820 cites W2782457736 @default.
• W4226343820 cites W2912491659 @default.
• W4226343820 cites W2980217259 @default.
• W4226343820 cites W3003942949 @default.
• W4226343820 cites W3081595573 @default.
• W4226343820 cites W3118644347 @default.
• W4226343820 cites W4230048122 @default.
• W4226343820 cites W4238885544 @default.
• W4226343820 cites W4242320552 @default.
• W4226343820 cites W4254640185 @default.
• W4226343820 doi "https://doi.org/10.1002/9783527829941.ch16" @default.
• W4226343820 hasPublicationYear "2022" @default.
• W4226343820 type Work @default.
• W4226343820 citedByCount "0" @default.
• W4226343820 crossrefType "other" @default.
• W4226343820 hasAuthorship W4226343820A5039531593 @default.
• W4226343820 hasConcept C113603373 @default.
• W4226343820 hasConcept C121332964 @default.
• W4226343820 hasConcept C139287275 @default.
• W4226343820 hasConcept C14036430 @default.
• W4226343820 hasConcept C147597530 @default.
• W4226343820 hasConcept C149635348 @default.
• W4226343820 hasConcept C151730666 @default.
• W4226343820 hasConcept C152365726 @default.
• W4226343820 hasConcept C161790260 @default.
• W4226343820 hasConcept C174256460 @default.
• W4226343820 hasConcept C17744445 @default.
• W4226343820 hasConcept C185592680 @default.
• W4226343820 hasConcept C192386470 @default.
• W4226343820 hasConcept C199539241 @default.
• W4226343820 hasConcept C2776359362 @default.
• W4226343820 hasConcept C2776959261 @default.
• W4226343820 hasConcept C2779343474 @default.
• W4226343820 hasConcept C32909587 @default.
• W4226343820 hasConcept C41008148 @default.
• W4226343820 hasConcept C50027330 @default.
• W4226343820 hasConcept C55493867 @default.
• W4226343820 hasConcept C58312451 @default.
• W4226343820 hasConcept C62520636 @default.
• W4226343820 hasConcept C70050531 @default.
• W4226343820 hasConcept C78458016 @default.
• W4226343820 hasConcept C86803240 @default.
• W4226343820 hasConcept C94625758 @default.
• W4226343820 hasConceptScore W4226343820C113603373 @default.
• W4226343820 hasConceptScore W4226343820C121332964 @default.

• next