Incorporation of a QM/MM buffer zone in the variational double self-consistent field method

Journal of Physical Chemistry B

Volumn 112, Issue 45, 2008, Pages 14124-14131

  Xie, Wangshen ^a   Song, Lingchun ^a   Truhlar, Donald G ^a   Gao, Jiali ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIOPOLYMERS; CHARGE TRANSFER; CURRENT VOLTAGE CHARACTERISTICS; DYNAMICS; ELECTRONIC STRUCTURE; FLOW INTERACTIONS; ION EXCHANGE; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; POLARIZATION; POLYMERS; QUANTUM CHEMISTRY;

AND MODELING; BUFFER ZONES; COULOMBIC INTERACTIONS; ELECTRONIC STRUCTURE THEORIES; ENTIRE SYSTEMS; EXPLICIT POLARIZATIONS; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR MECHANICALS; MOLECULAR POLARIZATIONS; POLARIZATION FORCES; PRESENT METHODS; QM REGIONS; QUANTUM MECHANICALS; SELF-CONSISTENT FIELDS; SMOOTH TRANSITIONS; SPEED OF CONVERGENCES; TOTAL ENERGIES;

CONVERGENCE OF NUMERICAL METHODS;

EID: 57049120521     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp804512f     Document Type: Article

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