Supercell program: A combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals

Journal of Cheminformatics

Volumn 8, Issue 1, 2016, Pages

  Okhotnikov, Kirill ^a,b   Charpentier, Thibault ^a   Cadars, Sylvian ^b,c  

^a UNIVERSITÉ PARIS SACLAY   (France)

^b Centre National de la Recherche Scientifique   (France)

^c UNIVERSITÉ DE NANTES   (France)

Author keywords

Combinatorics; Disordered compounds; Quantum calculations; Substitution; Vacancies

Indexed keywords

EID: 84991817989     PISSN: None     EISSN: 17582946     Source Type: Journal    
DOI: 10.1186/s13321-016-0129-3     Document Type: Article

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