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

Type

• Prodotto della ricerca (Classe)
• Articolo in rivista (Classe)

Label

• 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)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 117 (literal)

Rivista

• Theoretical Chemistry accounts (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note

• 2006 ISI Impact Factor: 2.446 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 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, Università 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)

Editore

• Springer-Verlag (Editore)

Prodotto di

• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)
• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)

Autore CNR

• FAUSTO CARGNONI (Persona)
• CARLO EDOARDO GATTI (Persona)

Insieme di parole chiave

• Parole chiave di "Chemical insight from electron density and wavefunctions: software developments and applications to crystals, molecular complexes and materials science" (Insieme di parole chiave)

Incoming links:

Prodotto

• Istituto di scienze e tecnologie molecolari (ISTM) (Istituto)
• Nanoingegneria chimica ab-initio: struttura, legame e proprieta' di materiali di interesse tecnologico e dinamica di nanosistemi per il controllo della loro reattivita' chimica (PM.P07.002.003) (Modulo)

Autore CNR di

• CARLO EDOARDO GATTI (Persona)
• FAUSTO CARGNONI (Persona)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Theoretical Chemistry accounts (Rivista)

Editore di

• Springer-Verlag (Editore)

Insieme di parole chiave di

• Parole chiave di "Chemical insight from electron density and wavefunctions: software developments and applications to crystals, molecular complexes and materials science" (Insieme di parole chiave)