Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple.

Monserrat, Bartomeu; Needs, Richard J; Pickard, Chris J.

Afiliação

Monserrat B; TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom.
Needs RJ; TCM Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom.
Pickard CJ; Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom.

J Chem Phys ; 141(13): 134113, 2014 Oct 07.

Article em En | MEDLINE | ID: mdl-25296790

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2014 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2014 Tipo de documento: Article