Density-functional calculations of NMR shielding constants using the localized Hartree-Fock method (Articolo in rivista)

Type

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

Label

• Density-functional calculations of NMR shielding constants using the localized Hartree-Fock method (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.cplett.2003.10.139 (literal)

Alternative label

• W. Hieringer; F. Della Sala; A. Görling (2004)
  Density-functional calculations of NMR shielding constants using the localized Hartree-Fock method
  in Chemical physics letters (Print); Elsevier BV, Amsterdam (Paesi Bassi)
  (literal)

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

• W. Hieringer; F. Della Sala; A. Görling (literal)

Pagina inizio

• 115 (literal)

Pagina fine

• 121 (literal)

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

• http://www.sciencedirect.com/science/article/pii/S000926140301933X (literal)

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

• 383 (literal)

Rivista

• Chemical physics letters (Rivista)

Note

• ISI Web of Science (WOS) (literal)

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

• a Lehrstuhl für Theoretische Chemie, Technische Universität München, Lichtenbergstraße 4, 85747 Garching b. München, Germany b National Nanotechnology Laboratories of INFM, Università di Lecce, Via Arnesano, 73100 Lecce, Italy (literal)

Titolo

• Density-functional calculations of NMR shielding constants using the localized Hartree-Fock method (literal)

Abstract

• Density-functional calculations of NMRshieldingconstants using the localizedHartree-Fockmethod and a local version of the B3LYP functional, LB3LYP, are presented and compared with traditional density-functional and wavefunction-based methods, as well as to experiment. The localizedHartree-Fock potential, being free of unphysical self-interactions and empirical parameters, shows a significantly better performance than traditional schemes based on generalized gradient approximations and hybrid functionals. The localized B3LYP functional improves on the parent B3LYP and BLYP functionals, and is suitable for combined thermochemical and spectroscopic investigations (literal)

Editore

• Elsevier BV (Editore)

Prodotto di

• Nanotecnologie molecolari (MD.P06.007.001) (Modulo)

Autore CNR

• FABIO DELLA SALA (Unità di personale interno)

Incoming links:

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

• Chemical physics letters (Rivista)

Autore CNR di

• FABIO DELLA SALA (Unità di personale interno)

Prodotto

• Nanotecnologie molecolari (MD.P06.007.001) (Modulo)

Editore di

• Elsevier BV (Editore)