Quantum chemistry in solution by combining 3D integral equation theory with a cluster embedding approach

Journal of Physical Chemistry B

Volumn 112, Issue 14, 2008, Pages 4337-4343

  Kloss, Thomas ^a   Heil, Jochen ^a   Kast, Stefan M ^a  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; BLOOD VESSEL PROSTHESES; CHARGE DISTRIBUTION; CHEMICAL REACTIONS; ELECTRIC CONDUCTIVITY MEASUREMENT; ELECTRONIC STRUCTURE; FEES AND CHARGES; FINANCE; FLUIDS; FREE ENERGY; GRAFTING (CHEMICAL); HAMILTONIANS; MODAL ANALYSIS; QUANTUM CHEMISTRY; SOLVENTS; STANDARDS; SYNTHESIS (CHEMICAL); THREE DIMENSIONAL;

(SKEW) FREE ENERGY; BENCHMARK SYSTEMS; DICHLOROETHANE (DCE); EMBEDDED CLUSTERS; EMPIRICAL PARAMETERS; INTEGRAL-EQUATION THEORY; MOLECULAR HAMILTONIAN; POINT CHARGES; QUANTUM CHEMICAL (QC) CALCULATIONS; REACTION FREE ENERGY; REFERENCE INTERACTION SITE MODEL (RISM); SOLVENT STRUCTURES;

INTEGRAL EQUATIONS;

EID: 46949085262     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp710680m     Document Type: Article

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