Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding

Journal of Chemical Physics

Volumn 141, Issue 18, 2014, Pages

  Al Hamdani, Yasmine S ^a,b   Alfè, Dario ^a,b   Von Lilienfeld, O Anatole ^c,d   Michaelides, Angelos ^a,b  

^a LONDON CENTRE FOR NANOTECHNOLOGY   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

^c UNIVERSITY OF BASEL   (Switzerland)

^d ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; BINDING ENERGY; DESIGN FOR TESTABILITY; DISPERSIONS; DOPING (ADDITIVES); ELECTRONIC STRUCTURE; GRAPHENE; MONTE CARLO METHODS; QUANTUM CHEMISTRY; VAN DER WAALS FORCES;

ACCURATE PREDICTION; BENZENE DERIVATIVES; BINDING CONFORMATIONS; COMPLEX ORGANIC MOLECULES; DIFFUSION QUANTUM MONTE CARLO; EXCHANGE-CORRELATION FUNCTIONALS; INTERACTION ENERGIES; QUANTUM-CHEMICAL METHODS;

DENSITY FUNCTIONAL THEORY;

BENZENE; BORAZINE; BORON DERIVATIVE; WATER;

CHEMISTRY; CONFORMATION; QUANTUM THEORY;

BENZENE; BORON COMPOUNDS; MOLECULAR CONFORMATION; QUANTUM THEORY; WATER;

EID: 84908291984     PISSN: 00219606     EISSN: 10897690     Source Type: Journal    
DOI: 10.1063/1.4898356     Document Type: Article

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