Coupling density functional theory to polarizable force fields for efficient and accurate Hamiltonian molecular dynamics simulations

Journal of Chemical Physics

Volumn 138, Issue 24, 2013, Pages

  Schwörer, Magnus ^a   Breitenfeld, Benedikt ^a   Tröster, Philipp ^a   Bauer, Sebastian ^a   Lorenzen, Konstantin ^a   Tavan, Paul ^a   Mathias, Gerald ^a  

^a UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL APPROACH; GRID-BASED DENSITY; HYBRID MOLECULAR DYNAMICS; MINIMUM IMAGE CONVENTION; MOLECULAR DYNAMICS SIMULATIONS; POLARIZABLE FORCE FIELD; POLARIZABLE MOLECULAR MECHANICS; SOLVENT ENVIRONMENTS;

ATOMS; DENSITY FUNCTIONAL THEORY; DIMERS; ELECTROSTATICS; MOLECULAR DYNAMICS; MOLECULES; REACTION KINETICS;

HAMILTONIANS;

MOLECULAR DYNAMICS; QUANTUM THEORY; ARTICLE;

MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY;

EID: 84879898432     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4811292     Document Type: Article

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