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.

Afiliação

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 em En | MEDLINE | ID: mdl-28201885

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2017 Tipo de documento: Article País de afiliação: Holanda

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