FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2323098947> ?p ?o ?g. }

• W2323098947 endingPage "810" @default.
• W2323098947 startingPage "804" @default.
• W2323098947 abstract "In the present work, we investigate different possibilities for the nonempirical localization of nonatomic centers within the context of the design of new generation polarizable force fields. To do so, the positions of electron localization function (ELF) and electron pair localization function (EPLF) attractors and of Boys orbital centroids are determined for a set of thirteen saturated and conjugated biologically relevant molecules. We consider the similarities and differences in the representations of localized lone pairs and π delocalized systems by these approaches, as well as the effects of the basis sets and of the level of quantum chemistry (QC). All three methods give consistent results upon dealing with the localized lone pairs. Concerning aromatic systems, whereas ELF and EPLF methods give mutually consistent results, the Boys scheme breaks the symmetry by alternating the electron distributions along the C–C bonds providing a different distribution of off-centered points. We then investigate the influence of lone pair localization in the water model of the Gaussian electrostatic model/sum of interactions between fragments ab initio computed (GEM/SIBFA) polarizable force field, which embodies an explicit representation of the lone pairs. This is done, in a series of mono- and poly-hydrated Zn(II) complexes, by comparing the overlap-dependent repulsion (E rep ) and charge-transfer (E ct ) contributions to their QC counterparts. We resort to either the current GEM/SIBFA water lone pair internal coordinates or to the ones derived from the previously mentioned localization procedures. The latter enables closer reproductions by E rep and E ct (GEM/SIBFA) of their exchange repulsion (E exch ) and E ct QC counterparts. The present preliminary results show that QC localization procedures can be used to derive accurate, nonempirical positions for off-centered points intervening in the formulation of the overlap-dependent contributions of next-generation polarizable force fields." @default.
• W2323098947 created "2016-06-24" @default.
• W2323098947 creator A5014253065 @default.
• W2323098947 creator A5036142396 @default.
• W2323098947 creator A5048229424 @default.
• W2323098947 creator A5079049821 @default.
• W2323098947 creator A5086592608 @default.
• W2323098947 date "2013-09-01" @default.
• W2323098947 modified "2023-10-17" @default.
• W2323098947 title "Further refinements of next-generation force fields — Nonempirical localization of off-centered points in molecules" @default.
• W2323098947 cites W1506021899 @default.
• W2323098947 cites W1963483960 @default.
• W2323098947 cites W1969207031 @default.
• W2323098947 cites W1970148666 @default.
• W2323098947 cites W1971275758 @default.
• W2323098947 cites W1974356160 @default.
• W2323098947 cites W1976499671 @default.
• W2323098947 cites W1978934537 @default.
• W2323098947 cites W1981573604 @default.
• W2323098947 cites W1984007046 @default.
• W2323098947 cites W1988811740 @default.
• W2323098947 cites W1991941813 @default.
• W2323098947 cites W1995176305 @default.
• W2323098947 cites W1996036703 @default.
• W2323098947 cites W2001289126 @default.
• W2323098947 cites W2006787354 @default.
• W2323098947 cites W2015115007 @default.
• W2323098947 cites W2023271753 @default.
• W2323098947 cites W2027391527 @default.
• W2323098947 cites W2038583777 @default.
• W2323098947 cites W2039786868 @default.
• W2323098947 cites W2049079467 @default.
• W2323098947 cites W2061476715 @default.
• W2323098947 cites W2087596773 @default.
• W2323098947 cites W2092532828 @default.
• W2323098947 cites W2093914988 @default.
• W2323098947 cites W2094461460 @default.
• W2323098947 cites W2104142297 @default.
• W2323098947 cites W2104650602 @default.
• W2323098947 cites W2109138892 @default.
• W2323098947 cites W2118233996 @default.
• W2323098947 cites W2127522551 @default.
• W2323098947 cites W2132262459 @default.
• W2323098947 cites W2143981217 @default.
• W2323098947 cites W2149105617 @default.
• W2323098947 cites W2317057295 @default.
• W2323098947 cites W2325686876 @default.
• W2323098947 doi "https://doi.org/10.1139/cjc-2012-0547" @default.
• W2323098947 hasPublicationYear "2013" @default.
• W2323098947 type Work @default.
• W2323098947 sameAs 2323098947 @default.
• W2323098947 citedByCount "11" @default.
• W2323098947 countsByYear W23230989472013 @default.
• W2323098947 countsByYear W23230989472014 @default.
• W2323098947 countsByYear W23230989472015 @default.
• W2323098947 countsByYear W23230989472016 @default.
• W2323098947 countsByYear W23230989472017 @default.
• W2323098947 countsByYear W23230989472018 @default.
• W2323098947 crossrefType "journal-article" @default.
• W2323098947 hasAuthorship W2323098947A5014253065 @default.
• W2323098947 hasAuthorship W2323098947A5036142396 @default.
• W2323098947 hasAuthorship W2323098947A5048229424 @default.
• W2323098947 hasAuthorship W2323098947A5079049821 @default.
• W2323098947 hasAuthorship W2323098947A5086592608 @default.
• W2323098947 hasBestOaLocation W23230989472 @default.
• W2323098947 hasConcept C121332964 @default.
• W2323098947 hasConcept C139287275 @default.
• W2323098947 hasConcept C147120987 @default.
• W2323098947 hasConcept C147597530 @default.
• W2323098947 hasConcept C151730666 @default.
• W2323098947 hasConcept C159467904 @default.
• W2323098947 hasConcept C178790620 @default.
• W2323098947 hasConcept C185592680 @default.
• W2323098947 hasConcept C196609583 @default.
• W2323098947 hasConcept C198179714 @default.
• W2323098947 hasConcept C2779343474 @default.
• W2323098947 hasConcept C2781442258 @default.
• W2323098947 hasConcept C32909587 @default.
• W2323098947 hasConcept C41999313 @default.
• W2323098947 hasConcept C46000676 @default.
• W2323098947 hasConcept C62520636 @default.
• W2323098947 hasConcept C70050531 @default.
• W2323098947 hasConcept C86803240 @default.
• W2323098947 hasConceptScore W2323098947C121332964 @default.
• W2323098947 hasConceptScore W2323098947C139287275 @default.
• W2323098947 hasConceptScore W2323098947C147120987 @default.
• W2323098947 hasConceptScore W2323098947C147597530 @default.
• W2323098947 hasConceptScore W2323098947C151730666 @default.
• W2323098947 hasConceptScore W2323098947C159467904 @default.
• W2323098947 hasConceptScore W2323098947C178790620 @default.
• W2323098947 hasConceptScore W2323098947C185592680 @default.
• W2323098947 hasConceptScore W2323098947C196609583 @default.
• W2323098947 hasConceptScore W2323098947C198179714 @default.
• W2323098947 hasConceptScore W2323098947C2779343474 @default.
• W2323098947 hasConceptScore W2323098947C2781442258 @default.
• W2323098947 hasConceptScore W2323098947C32909587 @default.
• W2323098947 hasConceptScore W2323098947C41999313 @default.
• W2323098947 hasConceptScore W2323098947C46000676 @default.

• next