FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2912491659> ?p ?o ?g. }

• W2912491659 abstract "An overview is given of our recent work on the linear response function (LRF) χrr′ and its congener, the softness kernel srr′, the second functional derivatives of the energy E and the grand potential Ω with respect to the external potential at constant N and μ, respectively. In a first section on new insights into the LRF in the context of conceptual DFT, the mathematical and physical properties of these kernels are scrutinized through the concavity of the E=ENv and Ω=Ωμv functionals in vr resulting, for example, in the negative semidefiniteness of χ. As an example of the analogy between the CDFT functionals and thermodynamic state functions, the analogy between the stability conditions of the macroscopic Gibbs free energy function and the concavity conditions for Ω is established, yielding a relationship between the global and local softness and the softness kernel. The role of LRF and especially the softness kernel in Kohn’s nearsightedness of electronic matter (NEM) principle is highlighted. The first numerical results on the softness kernel for molecules are reported and scrutinized for their nearsightedness, reconciling the physicists’ NEM view and the chemists’ transferability paradigm. The extension of LRF in the context of spin polarized conceptual DFT is presented. Finally, two sections are devoted to ‘new horizons’ for the LRF. The role of LRF in (evaluating) alchemical derivatives is stressed, the latter playing a promising role in exploring the chemical compound space. Examples for the transmutation of N2 and the CC→BN substitution pattern in 2D and 3D carbocyclic systems illustrate the computational efficiency of the use of alchemical derivatives in exploring nearest neighbours in the chemical compound space. As a second perspective, the role of LRF in evaluating and interpreting molecular conductivity is described. Returning to its forerunner, Coulson’s atom-atom polarizability, it is shown how in conjugated π systems (and within certain approximations) a remarkable integral-integrand relationship between the atom-atom polarizability and the transmission probability between the atoms/contacts exists, leading to similar trends in both properties. A simple selection rule for transmission probability in alternating hydrocarbons is derived based on the sign of the atom-atom polarizability." @default.
• W2912491659 created "2019-02-21" @default.
• W2912491659 creator A5020496021 @default.
• W2912491659 creator A5026472823 @default.
• W2912491659 creator A5032670273 @default.
• W2912491659 creator A5039531593 @default.
• W2912491659 creator A5084269658 @default.
• W2912491659 date "2019-01-30" @default.
• W2912491659 modified "2023-09-27" @default.
• W2912491659 title "New Insights and Horizons from the Linear Response Function in Conceptual DFT" @default.
• W2912491659 cites W1497069881 @default.
• W2912491659 cites W1535983242 @default.
• W2912491659 cites W1968511284 @default.
• W2912491659 cites W1968621955 @default.
• W2912491659 cites W1976377055 @default.
• W2912491659 cites W1979417190 @default.
• W2912491659 cites W1981541921 @default.
• W2912491659 cites W1989018077 @default.
• W2912491659 cites W1991803932 @default.
• W2912491659 cites W1997506257 @default.
• W2912491659 cites W2005877813 @default.
• W2912491659 cites W2006006349 @default.
• W2912491659 cites W2008708918 @default.
• W2912491659 cites W2009458392 @default.
• W2912491659 cites W2012456082 @default.
• W2912491659 cites W2014240382 @default.
• W2912491659 cites W2018446304 @default.
• W2912491659 cites W2019827480 @default.
• W2912491659 cites W2021694444 @default.
• W2912491659 cites W2022080248 @default.
• W2912491659 cites W2023088022 @default.
• W2912491659 cites W2026275262 @default.
• W2912491659 cites W2028459232 @default.
• W2912491659 cites W2030082437 @default.
• W2912491659 cites W2030976617 @default.
• W2912491659 cites W2035753075 @default.
• W2912491659 cites W2039789659 @default.
• W2912491659 cites W2040828088 @default.
• W2912491659 cites W2041670477 @default.
• W2912491659 cites W2044202126 @default.
• W2912491659 cites W2045555620 @default.
• W2912491659 cites W2058398316 @default.
• W2912491659 cites W2063152281 @default.
• W2912491659 cites W2064254493 @default.
• W2912491659 cites W2065319467 @default.
• W2912491659 cites W2072029850 @default.
• W2912491659 cites W2072565812 @default.
• W2912491659 cites W2075930604 @default.
• W2912491659 cites W2076196807 @default.
• W2912491659 cites W2079159262 @default.
• W2912491659 cites W2086458318 @default.
• W2912491659 cites W2087236956 @default.
• W2912491659 cites W2089487032 @default.
• W2912491659 cites W2095038962 @default.
• W2912491659 cites W2095090586 @default.
• W2912491659 cites W2095238076 @default.
• W2912491659 cites W2101958915 @default.
• W2912491659 cites W2106589640 @default.
• W2912491659 cites W2123969193 @default.
• W2912491659 cites W2142501550 @default.
• W2912491659 cites W2144189083 @default.
• W2912491659 cites W2144821086 @default.
• W2912491659 cites W2215330127 @default.
• W2912491659 cites W2229300225 @default.
• W2912491659 cites W2267887234 @default.
• W2912491659 cites W2323802013 @default.
• W2912491659 cites W2324913148 @default.
• W2912491659 cites W2332684007 @default.
• W2912491659 cites W2461011492 @default.
• W2912491659 cites W2501886121 @default.
• W2912491659 cites W2505463589 @default.
• W2912491659 cites W2766857509 @default.
• W2912491659 cites W2782457736 @default.
• W2912491659 cites W2808489603 @default.
• W2912491659 cites W3081595573 @default.
• W2912491659 cites W3211637202 @default.
• W2912491659 cites W4207049491 @default.
• W2912491659 cites W4214847503 @default.
• W2912491659 cites W4242320552 @default.
• W2912491659 cites W4254640185 @default.
• W2912491659 doi "https://doi.org/10.5772/intechopen.80280" @default.
• W2912491659 hasPublicationYear "2019" @default.
• W2912491659 type Work @default.
• W2912491659 sameAs 2912491659 @default.
• W2912491659 citedByCount "2" @default.
• W2912491659 countsByYear W29124916592022 @default.
• W2912491659 crossrefType "book-chapter" @default.
• W2912491659 hasAuthorship W2912491659A5020496021 @default.
• W2912491659 hasAuthorship W2912491659A5026472823 @default.
• W2912491659 hasAuthorship W2912491659A5032670273 @default.
• W2912491659 hasAuthorship W2912491659A5039531593 @default.
• W2912491659 hasAuthorship W2912491659A5084269658 @default.
• W2912491659 hasBestOaLocation W29124916591 @default.
• W2912491659 hasConcept C105795698 @default.
• W2912491659 hasConcept C111472728 @default.
• W2912491659 hasConcept C121332964 @default.
• W2912491659 hasConcept C121864883 @default.
• W2912491659 hasConcept C138885662 @default.
• W2912491659 hasConcept C140331021 @default.
• W2912491659 hasConcept C14036430 @default.

• next