System-dependent dispersion coefficients for the DFT-D3 treatment of adsorption processes on ionic surfaces

ChemPhysChem

Volumn 12, Issue 17, 2011, Pages 3414-3420

  Ehrlich, Stephan ^a   Moellmann, Jonas ^a   Reckien, Werner ^b   Bredow, Thomas ^b   Grimme, Stefan ^b  

^a UNIVERSITY OF MÜNSTER   (Germany)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

adsorption; computational chemistry; density functional calculations; dispersion energy; ionic surfaces

Indexed keywords

ADSORPTION; COMPUTATION THEORY; COMPUTATIONAL CHEMISTRY; DISPERSIONS; LATTICE CONSTANTS; MAGNESIA; MOLECULES; POTENTIAL ENERGY; SODIUM CHLORIDE;

DIPOLE POLARIZABILITIES; DISPERSION COEFFICIENT; DISPERSION ENERGIES; DISPERSION-CORRECTED DENSITY FUNCTIONAL; IONIC SURFACES; LOCAL DENSITY FUNCTIONAL; NON-COVALENT INTERACTION; PERIODIC DFT CALCULATION;

DENSITY FUNCTIONAL THEORY;

EID: 82955173082     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201100521     Document Type: Article

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