Matches in SemOpenAlex for { <https://semopenalex.org/work/W2091221599> ?p ?o ?g. }
- W2091221599 endingPage "2225" @default.
- W2091221599 startingPage "2221" @default.
- W2091221599 abstract "For the development of ab initio derived force fields, atomic charges must be computed from electronic structure computations, such that (i) they accurately describe the molecular electrostatic potential (ESP) and (ii) they are transferable to the force-field application of interest. The Iterative Hirshfeld (Hirshfeld-I or HI) scheme meets both requirements for organic molecules. For inorganic oxide clusters, however, Hirshfeld-I becomes ambiguous because electron densities of nonexistent isolated anions are needed as input. Herein, we propose a simple Extended Hirshfeld (Hirshfeld-E or HE) scheme to overcome this limitation. The performance of the new HE scheme is compared to four popular atoms-in-molecules schemes, using two tests involving a set of 248 silica clusters. These tests show that the new HE scheme provides an improved trade-off between the ESP accuracy and the transferability of the charges. The new scheme is a generalization of the Hirshfeld-I scheme, and it is expected that its improvements are to a large extent applicable to molecular systems containing elements from the entire periodic table." @default.
- W2091221599 created "2016-06-24" @default.
- W2091221599 creator A5023886720 @default.
- W2091221599 creator A5032670273 @default.
- W2091221599 creator A5071451863 @default.
- W2091221599 creator A5091268772 @default.
- W2091221599 date "2013-04-05" @default.
- W2091221599 modified "2023-09-28" @default.
- W2091221599 title "Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics" @default.
- W2091221599 cites W1917347435 @default.
- W2091221599 cites W1968707287 @default.
- W2091221599 cites W1971275758 @default.
- W2091221599 cites W1971362390 @default.
- W2091221599 cites W1976161355 @default.
- W2091221599 cites W1978928961 @default.
- W2091221599 cites W1979907385 @default.
- W2091221599 cites W1980075189 @default.
- W2091221599 cites W1980231128 @default.
- W2091221599 cites W1981068170 @default.
- W2091221599 cites W1981264765 @default.
- W2091221599 cites W1984845825 @default.
- W2091221599 cites W1989018077 @default.
- W2091221599 cites W1989270132 @default.
- W2091221599 cites W1990623237 @default.
- W2091221599 cites W1991074394 @default.
- W2091221599 cites W1994151328 @default.
- W2091221599 cites W2001637870 @default.
- W2091221599 cites W2008423326 @default.
- W2091221599 cites W2008978792 @default.
- W2091221599 cites W2009458392 @default.
- W2091221599 cites W2009496113 @default.
- W2091221599 cites W2011314414 @default.
- W2091221599 cites W2015688756 @default.
- W2091221599 cites W2018156867 @default.
- W2091221599 cites W2027249322 @default.
- W2091221599 cites W2028117546 @default.
- W2091221599 cites W2037218340 @default.
- W2091221599 cites W2046156520 @default.
- W2091221599 cites W2048902575 @default.
- W2091221599 cites W2049996223 @default.
- W2091221599 cites W2051469879 @default.
- W2091221599 cites W2051622977 @default.
- W2091221599 cites W2055306924 @default.
- W2091221599 cites W2059885388 @default.
- W2091221599 cites W2066893644 @default.
- W2091221599 cites W2071955309 @default.
- W2091221599 cites W2074001047 @default.
- W2091221599 cites W2075642270 @default.
- W2091221599 cites W2077796804 @default.
- W2091221599 cites W2081923577 @default.
- W2091221599 cites W2083189156 @default.
- W2091221599 cites W2086458318 @default.
- W2091221599 cites W2093880244 @default.
- W2091221599 cites W2094089454 @default.
- W2091221599 cites W2101958915 @default.
- W2091221599 cites W2122439753 @default.
- W2091221599 cites W2148376611 @default.
- W2091221599 cites W2160559516 @default.
- W2091221599 cites W2313809507 @default.
- W2091221599 cites W2317969405 @default.
- W2091221599 cites W28460625 @default.
- W2091221599 cites W3101405892 @default.
- W2091221599 doi "https://doi.org/10.1021/ct4000923" @default.
- W2091221599 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26583716" @default.
- W2091221599 hasPublicationYear "2013" @default.
- W2091221599 type Work @default.
- W2091221599 sameAs 2091221599 @default.
- W2091221599 citedByCount "78" @default.
- W2091221599 countsByYear W20912215992013 @default.
- W2091221599 countsByYear W20912215992014 @default.
- W2091221599 countsByYear W20912215992015 @default.
- W2091221599 countsByYear W20912215992016 @default.
- W2091221599 countsByYear W20912215992017 @default.
- W2091221599 countsByYear W20912215992018 @default.
- W2091221599 countsByYear W20912215992019 @default.
- W2091221599 countsByYear W20912215992020 @default.
- W2091221599 countsByYear W20912215992021 @default.
- W2091221599 countsByYear W20912215992022 @default.
- W2091221599 countsByYear W20912215992023 @default.
- W2091221599 crossrefType "journal-article" @default.
- W2091221599 hasAuthorship W2091221599A5023886720 @default.
- W2091221599 hasAuthorship W2091221599A5032670273 @default.
- W2091221599 hasAuthorship W2091221599A5071451863 @default.
- W2091221599 hasAuthorship W2091221599A5091268772 @default.
- W2091221599 hasConcept C104317684 @default.
- W2091221599 hasConcept C10803110 @default.
- W2091221599 hasConcept C11413529 @default.
- W2091221599 hasConcept C117626034 @default.
- W2091221599 hasConcept C119857082 @default.
- W2091221599 hasConcept C121332964 @default.
- W2091221599 hasConcept C134306372 @default.
- W2091221599 hasConcept C140331021 @default.
- W2091221599 hasConcept C147597530 @default.
- W2091221599 hasConcept C147789679 @default.
- W2091221599 hasConcept C154945302 @default.
- W2091221599 hasConcept C159467904 @default.
- W2091221599 hasConcept C177148314 @default.
- W2091221599 hasConcept C185592680 @default.