http://www.cnr.it/ontology/cnr/individuo/prodotto/ID272504
NCImilano: an electron density-based code for the study of non-covalent interactions (Articolo in rivista)
- Type
- Label
- NCImilano: an electron density-based code for the study of non-covalent interactions (Articolo in rivista) (literal)
- Anno
- 2013-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1107/S0021889813020098 (literal)
- Alternative label
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- G. Saleh
L. Lo Presti
C. Gatti
D. Ceresoli (literal)
- Pagina inizio
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- Department of Chemistry, University of Milan, Milan, Italy and Center for Materials Crystallography, Aarhus University, Aarhus, Denmark
Department of Chemistry, University of Milan, Milan, Italy and Center for Materials Crystallography, Aarhus University, Aarhus, Denmark
CNR-ISTM, Milan, Italy and Center for Materials Crystallography, Aarhus University, Aarhus, Denmark
CNR-ISTM, Milan, Italy and Center for Materials Crystallography, Aarhus University, Aarhus, Denmark (literal)
- Titolo
- NCImilano: an electron density-based code for the study of non-covalent interactions (literal)
- Abstract
- NCImilano, a Fortran90 code for applying the reduced density gradient (RDG) descriptor to a real-space study of noncovalent interactions, is presented. This code has been specifically designed for the X-ray charge density community, as it can deal with both gas-phase and solid-state electron densities as evaluated by popular multipolar (XD2006) and Gaussian-based quantum mechanical (Gaussian03/09, CRYSTAL) computational platforms. Moreover, it implements for the first time the possibility of plotting energy densities over RDG isosurfaces. (literal)
- Prodotto di
- Autore CNR
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- Prodotto
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