Chemical insight from electron density and wavefunctions: software developments and applications to crystals, molecular complexes and materials science (Articolo in rivista)

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  • Chemical insight from electron density and wavefunctions: software developments and applications to crystals, molecular complexes and materials science (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1007/s00214-006-0208-z (literal)
Alternative label
  • Bertini L.; Cargnoni F.; Gatti C. (2007)
    Chemical insight from electron density and wavefunctions: software developments and applications to crystals, molecular complexes and materials science
    in Theoretical Chemistry accounts (Print); Springer-Verlag, Berlin (Germania)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Bertini L.; Cargnoni F.; Gatti C. (literal)
Pagina inizio
  • 847 (literal)
Pagina fine
  • 884 (literal)
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  • 117 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
  • 2006 ISI Impact Factor: 2.446 (literal)
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  • 38 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 5-6 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • L. Bertini, Dipartimento di Biotecnologie e Bioscienze, Universit√† di Milano-Bicocca, Piazza della Scienza 2, 20126 Milan, Italy F. Cargnoni ¬∑ C. Gatti (*) CNR-ISTM, Istituto di Scienze e Tecnologie Molecolari, c/o Dip. Chimica Fisica ed Elettrochimica, via Golgi 19, 20133 Milan, Italy (literal)
Titolo
  • Chemical insight from electron density and wavefunctions: software developments and applications to crystals, molecular complexes and materials science (literal)
Abstract
  • Abstract This paper overviews the work made by our group during the past 10-15 years on crystalline systems, semiconductor surfaces, molecular complexes and on materials of interest for technological applications, such as the defective silicon or the novel generation thermoelectric materials. Our main aim of extracting chemical insight into the analysis of electron densities and computed wave functions is illustrated through a number of examples. The recently proposed Source Function analysis is reviewed and a few of its more interesting applications are summarized. Software package developments, motivated by the need of a direct comparison with experiment or by the help these packages can provide for interpreting complex experimental outcomes, are described and future directions outlined. A particular emphasis is given to the TOPOND and TOPXD programs, which enable one to analyze theoretical and experimental crystalline densities using the rigorous framework of the Quantum Theory of Atoms in Molecules, due to Bader. (literal)
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