NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations.

de Wijs, G A; Laskowski, R; Blaha, P; Havenith, R W A; Kresse, G; Marsman, M

de Wijs, G A; Laskowski, R; Blaha, P; Havenith, R W A; Kresse, G; Marsman, M.

Affiliation

de Wijs GA; Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, NL-6525 AJ Nijmegen, The Netherlands.
Laskowski R; Institute of High Performance Computing, A∗STAR, 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632.
Blaha P; Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria.
Havenith RW; Zernike Institute for Advanced Materials, Stratingh Institute for Chemistry, University of Groningen, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands.
Kresse G; University of Vienna, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria.
Marsman M; University of Vienna, Faculty of Physics and Center for Computational Materials Science, Sensengasse 8/12, A-1090 Vienna, Austria.

J Chem Phys ; 146(6): 064115, 2017 Feb 14.

Article de En | MEDLINE | ID: mdl-28201885

Texte intégral

Ajouter à My VHL

Imprimer

XML

PubMed Links

Recherche sur Google

Texte intégral: 1 Collection: 01-internacional Base de données: MEDLINE Langue: En Journal: J Chem Phys Année: 2017 Type de document: Article Pays d'affiliation: Pays-Bas

Texte intégral

Ajouter à My VHL

Imprimer

XML

PubMed Links

Recherche sur Google