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Spin Density Topology.
Bruno G, Macetti G, Lo Presti L, Gatti C. Bruno G, et al. Among authors: gatti c. Molecules. 2020 Aug 2;25(15):3537. doi: 10.3390/molecules25153537. Molecules. 2020. PMID: 32748885 Free PMC article.
Source Function applied to experimental densities reveals subtle electron-delocalization effects and appraises their transferability properties in crystals.
Gatti C, Saleh G, Lo Presti L. Gatti C, et al. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Apr;72(Pt 2):180-93. doi: 10.1107/S2052520616003450. Epub 2016 Apr 1. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016. PMID: 27048720 Free article.
The Source Function (SF), introduced in 1998 by Richard Bader and Carlo Gatti, is succinctly reviewed and a number of paradigmatic applications to in vacuo and crystal systems are illustrated to exemplify how the SF may be used to discuss chemical bonding in both conventio …
The Source Function (SF), introduced in 1998 by Richard Bader and Carlo Gatti, is succinctly reviewed and a number of paradigmatic ap …
Factors Impacting σ- and π-Hole Regions as Revealed by the Electrostatic Potential and Its Source Function Reconstruction: The Case of 4,4'-Bipyridine Derivatives.
Gatti C, Dessì A, Dallocchio R, Mamane V, Cossu S, Weiss R, Pale P, Aubert E, Peluso P. Gatti C, et al. Molecules. 2020 Sep 25;25(19):4409. doi: 10.3390/molecules25194409. Molecules. 2020. PMID: 32992941 Free PMC article.
Further precious insights into such factors are obtained through a rigorous decomposition of the V values in atomic or atomic group contributions, a task here achieved by extending the Bader-Gatti source function (SF) for the electron density to V. In this article, this ge …
Further precious insights into such factors are obtained through a rigorous decomposition of the V values in atomic or atomic group contribu …
494 results