QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input

Journal of Computational Chemistry

Volumn 36, Issue 13, 2015, Pages 1015-1027

  Vanduyfhuys, Louis ^a   Vandenbrande, Steven ^a   Verstraelen, Toon ^a   Schmid, Rochus ^b   Waroquier, Michel ^a   Van Speybroeck, Veronique ^a  

^a GHENT UNIVERSITY   (Belgium)

^b RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

automated software; force field development; metal organic frameworks; molecular simulation; QuickFF

Indexed keywords

COMPUTER SOFTWARE; CRYSTALLINE MATERIALS; METALS; ORGANOMETALLICS;

COMPLEX MOLECULAR SYSTEMS; EQUILIBRIUM STRUCTURES; FORCE FIELD DEVELOPMENT; MATHEMATICAL EXPRESSIONS; METAL ORGANIC FRAMEWORK; METALORGANIC FRAMEWORKS (MOFS); MOLECULAR SIMULATIONS; QUICKFF;

CALCULATIONS;

EID: 84928474598     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23877     Document Type: Article

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