Matches in SemOpenAlex for { <https://semopenalex.org/work/W3142440943> ?p ?o ?g. }
- W3142440943 endingPage "7970" @default.
- W3142440943 startingPage "7959" @default.
- W3142440943 abstract "The crystal orbital bond index (COBI) is a new and intuitive method for quantifying covalent bonding in solid-state materials. COBI is based on the bond index by Wiberg and Mayer and extends their ideas to the case of translationally invariant objects, that is, crystalline matter. COBI’s qualitative interpretation resembles the well-established crystal orbital overlap population and crystal orbital Hamilton population methods but should be more familiar to chemists since it directly relates to the classical bond order. In contrast to the aforementioned descriptors, COBI also allows for examining multicenter interactions within a local-orbital framework. As an additional bonding indicator, we refer to the Ewald sum for electrostatic lattice potentials, thereby enabling the calculation of electrostatic lattice energies as well as site potentials from quantum-mechanical charges as directly derived from the wave function, not from the density." @default.
- W3142440943 created "2021-04-13" @default.
- W3142440943 creator A5007090269 @default.
- W3142440943 creator A5018878464 @default.
- W3142440943 creator A5066444330 @default.
- W3142440943 creator A5084164146 @default.
- W3142440943 date "2021-04-07" @default.
- W3142440943 modified "2023-10-16" @default.
- W3142440943 title "Crystal Orbital Bond Index: Covalent Bond Orders in Solids" @default.
- W3142440943 cites W1024027452 @default.
- W3142440943 cites W1650728208 @default.
- W3142440943 cites W1966572062 @default.
- W3142440943 cites W1967309600 @default.
- W3142440943 cites W1967824245 @default.
- W3142440943 cites W1968392598 @default.
- W3142440943 cites W1976215981 @default.
- W3142440943 cites W1979544533 @default.
- W3142440943 cites W1980753286 @default.
- W3142440943 cites W1981368803 @default.
- W3142440943 cites W1982885455 @default.
- W3142440943 cites W1985279141 @default.
- W3142440943 cites W1985548668 @default.
- W3142440943 cites W1985740490 @default.
- W3142440943 cites W1988762313 @default.
- W3142440943 cites W1990005356 @default.
- W3142440943 cites W1993077801 @default.
- W3142440943 cites W1996215153 @default.
- W3142440943 cites W1997741250 @default.
- W3142440943 cites W1998488872 @default.
- W3142440943 cites W2000872531 @default.
- W3142440943 cites W2001676859 @default.
- W3142440943 cites W2004161503 @default.
- W3142440943 cites W2004395113 @default.
- W3142440943 cites W2004933104 @default.
- W3142440943 cites W2007395042 @default.
- W3142440943 cites W2008708918 @default.
- W3142440943 cites W2010861052 @default.
- W3142440943 cites W2011079470 @default.
- W3142440943 cites W2012710097 @default.
- W3142440943 cites W2016110574 @default.
- W3142440943 cites W2025411484 @default.
- W3142440943 cites W2030565167 @default.
- W3142440943 cites W2031856796 @default.
- W3142440943 cites W2032381493 @default.
- W3142440943 cites W2038065512 @default.
- W3142440943 cites W2042944554 @default.
- W3142440943 cites W2045912147 @default.
- W3142440943 cites W2054687057 @default.
- W3142440943 cites W2058629584 @default.
- W3142440943 cites W2070524007 @default.
- W3142440943 cites W2071411122 @default.
- W3142440943 cites W2078409902 @default.
- W3142440943 cites W2079105963 @default.
- W3142440943 cites W2081523956 @default.
- W3142440943 cites W2082309611 @default.
- W3142440943 cites W2083222334 @default.
- W3142440943 cites W2088043604 @default.
- W3142440943 cites W2090135568 @default.
- W3142440943 cites W2105564187 @default.
- W3142440943 cites W2111639451 @default.
- W3142440943 cites W2144348002 @default.
- W3142440943 cites W2149777051 @default.
- W3142440943 cites W2151693506 @default.
- W3142440943 cites W2154222939 @default.
- W3142440943 cites W2160923526 @default.
- W3142440943 cites W2167828200 @default.
- W3142440943 cites W2170560995 @default.
- W3142440943 cites W2313819180 @default.
- W3142440943 cites W2322232911 @default.
- W3142440943 cites W2323511279 @default.
- W3142440943 cites W2480835333 @default.
- W3142440943 cites W2489313534 @default.
- W3142440943 cites W2498209278 @default.
- W3142440943 cites W2506279536 @default.
- W3142440943 cites W2804585152 @default.
- W3142440943 cites W2902350857 @default.
- W3142440943 cites W2910617610 @default.
- W3142440943 cites W2917197726 @default.
- W3142440943 cites W2965305148 @default.
- W3142440943 cites W2973592970 @default.
- W3142440943 cites W3034412283 @default.
- W3142440943 cites W3075723235 @default.
- W3142440943 cites W3090071506 @default.
- W3142440943 cites W3102110067 @default.
- W3142440943 cites W4211062718 @default.
- W3142440943 cites W4233998925 @default.
- W3142440943 cites W4235606776 @default.
- W3142440943 cites W4243094954 @default.
- W3142440943 doi "https://doi.org/10.1021/acs.jpcc.1c00718" @default.
- W3142440943 hasPublicationYear "2021" @default.
- W3142440943 type Work @default.
- W3142440943 sameAs 3142440943 @default.
- W3142440943 citedByCount "69" @default.
- W3142440943 countsByYear W31424409432021 @default.
- W3142440943 countsByYear W31424409432022 @default.
- W3142440943 countsByYear W31424409432023 @default.
- W3142440943 crossrefType "journal-article" @default.
- W3142440943 hasAuthorship W3142440943A5007090269 @default.