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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)


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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

Profili:

Avatar Url Berislav Perić (autor)

Citiraj ovu publikaciju

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)
Saouli, I., Landron, S., Perić, B., Boutarfaia, A., Kouvatas, C., Le Pollès, L., Cuny, J. & Gautier, R. (2019) Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters. Journal of structural chemistry, 60 (3), 412-419 doi:10.1134/s0022476619030090.
@article{article, year = {2019}, pages = {412-419}, DOI = {10.1134/s0022476619030090}, keywords = {NMR, DFT, niobates, chemical shift, quadrupolar interaction}, journal = {Journal of structural chemistry}, doi = {10.1134/s0022476619030090}, volume = {60}, number = {3}, issn = {0022-4766}, title = {Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters}, keyword = {NMR, DFT, niobates, chemical shift, quadrupolar interaction} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


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