Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations

Journal of Chemical Physics

Volumn 143, Issue 23, 2015, Pages

  Kuechler, Erich R ^a,b   Giese, Timothy J ^a   York, Darrin M ^a  

^a RUTGERS UNIVERSITY   (United States)

^b University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; CHEMICAL REACTIONS; CHLORINE; CHLORINE COMPOUNDS; DISPERSIONS; ELECTROMAGNETIC DISPERSION; ELECTRONIC STRUCTURE; ELECTROSTATICS; FREE ENERGY; MOLECULAR MODELING; QUANTUM THEORY; SOLVATION;

CONDENSED-PHASE SIMULATIONS; DISPERSION INTERACTION; HYBRID QM/MM SIMULATIONS; LOCAL ELECTRONIC STRUCTURES; MOLECULAR ENVIRONMENT; NONBONDED INTERACTION; QUANTUM MECHANICAL/MOLECULAR MECHANICAL SIMULATIONS; SOLVATION FREE ENERGIES;

ATOMS;

METHYL CHLORIDE;

CHEMISTRY; QUANTUM THEORY;

METHYL CHLORIDE; QUANTUM THEORY;

EID: 84952360171     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4937166     Document Type: Article

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