A critical evaluation of different QM/MM frontier treatments with SCC-DFTB as the QM method

Journal of Physical Chemistry B

Volumn 109, Issue 18, 2005, Pages 9082-9095

  Konig P H ^a   Hoffmann, M ^a   Frauenheim, Th ^a   Cui, Q ^b  

^a UNIVERSITY OF PADERBORN   (Germany)

^b UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALCOHOLS; AMINO ACIDS; APPROXIMATION THEORY; COMPUTER SIMULATION; DNA; ELECTROSTATICS; ENZYMES; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; PROTONS;

DENSITY FUNCTIONAL THEORY (DFT); DEPROTONATION ENERGIES; DIPOLE MOMENTS; ELECTROSTATIC INTERACTIONS;

QUANTUM THEORY;

EID: 19944408652     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0442347     Document Type: Article

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