Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations

Journal of Chemical Physics

Volumn 134, Issue 13, 2011, Pages

  Ma, Jie ^a,b   Michaelides, Angelos ^b   Alfè, Dario ^b  

^a INSTITUTE OF PHYSICS   (China)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; BENCHMARK DATA; CCSD CALCULATIONS; CORONENE; COUPLED CLUSTERS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIFFUSION MONTE CARLO METHOD; EXCHANGE-CORRELATION FUNCTIONALS; FUNCTIONALS; PHYSISORBED; QUANTUM MONTE CARLO CALCULATIONS; SECOND ORDER PERTURBATION THEORY; THREE SYSTEMS; VAN DER WAALS;

ADSORPTION; BENZENE; DENSITY FUNCTIONAL THEORY; GRAPHENE; HYDROGEN; MONTE CARLO METHODS; NUCLEAR ENERGY; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; VAN DER WAALS FORCES;

BINDING ENERGY;

EID: 79954458848     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3569134     Document Type: Article

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