A density-functional theory-based neural network potential for water clusters including van der waals corrections

Journal of Physical Chemistry A

Volumn 117, Issue 32, 2013, Pages 7356-7366

  Morawietz, Tobias ^a   Behler, Jörg ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EMPIRICAL FORCE FIELDS; EXCHANGE-CORRELATION FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; LARGE-SCALE MOLECULAR DYNAMICS; MOLECULAR DISSOCIATION; QUANTUM-CHEMICAL METHODS; VAN DER WAALS CORRECTION; VAN DER WAALS INTERACTIONS;

BINDING ENERGY; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; NEURAL NETWORKS; QUANTUM CHEMISTRY;

VAN DER WAALS FORCES;

EID: 84882446377     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp401225b     Document Type: Article

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