Napredna pretraga

Pregled bibliografske jedinice broj: 999547

Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters


Saouli, I.; Landron, S.; Perić, Berislav; Boutarfaia, A.; Kouvatas, C.; Le Pollès, L.; Cuny, J.; Gautier, R.
Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters // Journal of Structural Chemistry, 60 (2019), 3; 412-419 doi:10.1134/s0022476619030090 (međunarodna recenzija, članak, znanstveni)


Naslov
Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters

Autori
Saouli, I. ; Landron, S. ; Perić, Berislav ; Boutarfaia, A. ; Kouvatas, C. ; Le Pollès, L. ; Cuny, J. ; Gautier, R.

Izvornik
Journal of Structural Chemistry (0022-4766) 60 (2019), 3; 412-419

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
NMR ; DFT ; niobates ; chemical shift ; quadrupolar interaction

Sažetak
This work aims at studying the influence of structural parameters on computations of the 93Nb quadrupolar interaction and chemical shift parameters in various niobates using first- principles approaches. We demonstrate that some of the computed NMR parameters, especially the isotropic chemical shift and the quadrupolar coupling constant, may differ either the X-ray crystal structure or a relaxed structure used for the calculation of the spectroscopic properties.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija



POVEZANOST RADA


Ustanove
Institut "Ruđer Bošković", Zagreb

Autor s matičnim brojem:
Berislav Perić, (229653)

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
  • Scopus


Citati