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Hirshfeld partitioning from non-extensive entropies.

• Authors : Heidar-Zadeh, Farnaz ; Vinogradov, Ivan¹; Ayers, Paul¹

• Source: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Apr2017, Vol. 136 Issue 4, p1-9. 9p.

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Generalized Hirshfeld Partitioning with Oriented and Promoted Proatoms

• Authors : W Ayers Paul; Heidar-Zadeh Farnaz

Subjects: Physics; 010304 chemical physics; 0103 physical sciences

• Source: Acta Physico-Chimica Sinica. 34:514-518

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Geometry optimisations with a nonlocal density-functional theory method based on a double Hirshfeld partitioning

• Authors : Heßelmann, Andreas; Deutsche Forschungsgemeinschaft

• Source: The Journal of Chemical Physics ; volume 149, issue 4 ; ISSN 0021-9606 1089-7690

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How pervasive is the Hirshfeld partitioning?

• Authors : Heidar-Zadeh, Farnaz; Ayers, Paul W.; Natural Sciences and Engineering Research Council of Canada (Conseil de Recherches en Sciences Naturelles et en Génie du Canada)

• Source: The Journal of Chemical Physics ; volume 142, issue 4, page 044107 ; ISSN 0021-9606 1089-7690

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Deriving the Hirshfeld partitioning using distance metrics

• Authors : Patrick Bultinck; Farnaz Heidar-Zadeh; Paul W. Ayers

Subjects: FUNCTIONAL THEORY; General Physics and Astronomy; ATOMS

• Source: JOURNAL OF CHEMICAL PHYSICS

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Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

• Authors : Bučko, Tomáš; Lebègue, Sébastien; Ángyán, János G.

• Source: The Journal of Chemical Physics ; volume 141, issue 3 ; ISSN 0021-9606 1089-7690

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Van der Waals interactions in ionic and semiconductor solids

• Authors : Zhang, G.-X.; Tkatchenko, Alexandre; Paier, J.

Subjects: Clausius-Mossotti equation; Cohesive property; Dielectric functions

• Source: Physical Review Letters, 107 (24) (2011)

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Role of Non-Covalent Interactions in Carbonic Anhydrase I—Topiramate Complex Based on QM/MM Approach.

• Authors : Wojtkowiak, Kamil¹ (AUTHOR) ; Jezierska, Aneta¹ (AUTHOR)

• Source: Pharmaceuticals (14248247). Apr2023, Vol. 16 Issue 4, p479. 18p.

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Entropy/information indices of the ?stockholder? atoms-in-molecules

• Authors : Roman F. Nalewajski; Elzbieta Broniatowska

Subjects: Conditional entropy; Electron density; information distances of molecular systems

• Source: International Journal of Quantum Chemistry. 101:349-362

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Van der Waals interactions in ionic and semiconductor solids

• Authors : Joachim Paier; Alexandre Tkatchenko; Guo-Xu Zhang

Subjects: Cohesive property; Semiconducting silicon compounds; Materials science

• Source: Physical Review Letters, 107(24). (2011).Physical Review Letters

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