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- aggregation classification "A1".
- aggregation creator B840298.
- aggregation creator person.
- aggregation creator person.
- aggregation creator person.
- aggregation date "2013".
- aggregation format "application/pdf".
- aggregation hasFormat 4099790.bibtex.
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- aggregation isPartOf urn:issn:1549-9618.
- aggregation language "eng".
- aggregation rights "I have transferred the copyright for this publication to the publisher".
- aggregation subject "Physics and Astronomy".
- aggregation title "Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics".
- aggregation 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.".
- aggregation authorList BK1216452.
- aggregation endPage "2225".
- aggregation issue "5".
- aggregation startPage "2221".
- aggregation volume "9".
- aggregation aggregates 4099796.
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- aggregation similarTo ct4000923.
- aggregation similarTo LU-4099790.