Structure-mining: screening structure models by automated fitting to the atomic pair distribution function over large numbers of models.

Yang, Long; Juhás, Pavol; Terban, Maxwell W; Tucker, Matthew G; Billinge, Simon J L

Yang, Long; Juhás, Pavol; Terban, Maxwell W; Tucker, Matthew G; Billinge, Simon J L.

Afiliación

Yang L; Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY 10027, USA.
Juhás P; Computational Science Initiative, Brookhaven National Laboratory, Upton, NY 11973, USA.
Terban MW; Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart, Germany.
Tucker MG; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37830, USA.
Billinge SJL; Department of Applied Physics and Applied Mathematics, Columbia University, New York, NY 10027, USA.

Acta Crystallogr A Found Adv ; 76(Pt 3): 395-409, 2020 May 01.

Article en En | MEDLINE | ID: mdl-32356790

Palabras clave

PDF; atomic structure; automated fitting; pair distribution function; structure discovery

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Diagnostic_studies / Prognostic_studies / Screening_studies Idioma: En Revista: Acta Crystallogr A Found Adv Año: 2020 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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