Accuracy of topological analysis of gridded electron densities (Articolo in rivista)

Type
Label
  • Accuracy of topological analysis of gridded electron densities (Articolo in rivista) (literal)
Anno
  • 2004-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.jpcs.2004.08.006 (literal)
Alternative label
  • Rabiller P., Souhassou M., Katan C., Gatti C., Lecomte C. (2004)
    Accuracy of topological analysis of gridded electron densities
    in Journal of physics and chemistry of solids; Elsevier Science Ltd., Oxford (Regno Unito)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Rabiller P., Souhassou M., Katan C., Gatti C., Lecomte C. (literal)
Pagina inizio
  • 1951 (literal)
Pagina fine
  • 1955 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 65 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 5 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1: Groupe Matiere Condensee et Materiaux, UMR-CNRS 6626, Universite´ de Rennes 1, Campus de Beaulieu, Rennes 35042, France 2,5: Laboratoire de Cristallographie et de Modelisation des Materiaux Mineraux et Biologiques, UMR-CNRS 7036, Universite´ H. Poincare´ - Nancy 1, Vandoeuvre les Nancy 54506, France 3: Synthe`se et Electro-Synthe`se Organique, UMR-CNRS 6510, Universite´ de Rennes 1, Campus de Beaulieu, Rennes 35042, France 4: Istituto di Scienze e Tecnologie Molecolari, Milano, via Golgi 20133, Italy (literal)
Titolo
  • Accuracy of topological analysis of gridded electron densities (literal)
Abstract
  • Topological analysis of electron densities sampled on 3D grids have been performed on two different crystalline compounds--ammonium dihydrogen phosphate and urea--using the software package InteGriTy and the results are compared to that of analytical derivation from the software Newprop and TOPOND. Both critical points and integrated quantities are considered with emphasis put on bond critical points and atomic charges (literal)
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