Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models.

Sugden, Isaac; Adjiman, Claire S; Pantelides, Constantinos C

Sugden, Isaac; Adjiman, Claire S; Pantelides, Constantinos C.

Afiliación

Sugden I; Molecular Systems Engineering Group Centre for Process Systems Engineering Department of Chemical Engineering, Imperial College London, London SW7 2AZ, England.
Adjiman CS; Molecular Systems Engineering Group Centre for Process Systems Engineering Department of Chemical Engineering, Imperial College London, London SW7 2AZ, England.
Pantelides CC; Molecular Systems Engineering Group Centre for Process Systems Engineering Department of Chemical Engineering, Imperial College London, London SW7 2AZ, England.

Acta Crystallogr B Struct Sci Cryst Eng Mater ; 72(Pt 6): 864-874, 2016 Dec 01.

Article en En | MEDLINE | ID: mdl-27910837

Palabras clave

crystal structure prediction; local apprioximate model; solid-state science

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies Idioma: En Revista: Acta Crystallogr B Struct Sci Cryst Eng Mater Año: 2016 Tipo del documento: Article País de afiliación: Reino Unido Pais de publicación: Reino Unido

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