A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Journal of Chemical Physics

Volumn 132, Issue 15, 2010, Pages

  Grimme, Stefan ^a   Antony, Jens ^a   Ehrlich, Stephan ^a   Krieg, Helge ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AG(111) SURFACE; ATOMIC FORCE; CHEMICAL ENVIRONMENT; COORDINATION NUMBER; D TYPES; DENSITY FUNCTIONALS; DISPERSION COEFFICIENT; DISPERSION CORRECTION; DISPERSION ENERGIES; FIRST-PRINCIPLES; GENERAL TOOLS; GLOBAL PARAMETERS; GRAPHENE SHEETS; HEAVY ELEMENTS; LARGE SYSTEM; MEAN ABSOLUTE DEVIATIONS; METALLIC SYSTEMS; NEUTRAL ATOMS; NEW CONCEPT; NON-COVALENT INTERACTION; NONADDITIVITY; ORDER DISPERSIONS; PARAMETRIZATIONS; RECURSION RELATIONS; TRIPEPTIDE;

ADSORPTION; ATOMS; BENZENE; CHEMICAL ELEMENTS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; GRAPHENE; GRAPHITE; PETROLEUM REFINING; PLUTONIUM; SILVER; STANDARDS;

DISPERSIONS;

EID: 77951680464     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3382344     Document Type: Article

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