A molecular H 2 potential for heterogeneous simulations including polarization and many-body van der Waals interactions

Journal of Chemical Physics

Volumn 136, Issue 19, 2012, Pages

  McLaughlin, Keith ^a   Cioce, Christian R ^a   Belof, Jonathan L ^b   Space, Brian ^a  

^a UNIVERSITY OF SOUTH FLORIDA   (United States)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO ENERGY; ATOMIC SITES; CHARGED INTERFACES; DISPERSION PARAMETERS; ELECTRONIC STRUCTURE CALCULATIONS; ELECTROSTATIC POTENTIAL SURFACE; HETEROGENEOUS SIMULATION; HETEROGENEOUS SYSTEMS; HOMOGENEOUS SYSTEM; INTERMOLECULAR POTENTIALS; MANY-BODY; METAL SITES; METAL-ORGANIC; MIXED SIMULATION; PARTIAL CHARGES; PHYSICAL INTERACTIONS; POLARIZABILITY MODELS; POLARIZING FIELDS; POTENTIAL PARAMETERS; POTENTIAL SURFACES; QUADRUPOLE MOMENTS; SHORT-RANGE REPULSION; SORBATES; SORPTION INTERACTIONS; THERMAL DISTRIBUTIONS; VAN DER WAALS INTERACTIONS;

CALCULATIONS; COMPUTER SIMULATION; DISSOCIATION; ELECTRONIC STRUCTURE; ELECTROSTATICS; HYDROGEN; INTERFACES (MATERIALS); POLARIZATION; SORPTION; VAN DER WAALS FORCES;

DIMERS;

EID: 84861667492     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4717705     Document Type: Article

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