A quantum chemical approach to the free energy calculations in condensed systems: The QM/MM method combined with the theory of energy representation

Journal of Chemical Physics

Volumn 121, Issue 9, 2004, Pages 3989-3999

  Takahashi, Hideaki ^a   Matubayasi, Nobuyuki ^b   Nakahara, Masaru ^b   Nitta, Tomoshige ^a  

^a OSAKA UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARRIER CONCENTRATION; COMPUTER SIMULATION; DEGREES OF FREEDOM (MECHANICS); EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; FREE ENERGY; HAMILTONIANS; HYDROGEN BONDS; INTEGRAL EQUATIONS; PERTURBATION TECHNIQUES;

POLARIZABLE CONTINUUM MODEL (PCM); QUANTUM MECHANICAL AND MOLECULAR MECHANICAL (QM/MM); REFERENCE INTERACTION SITE MODEL (RISM); SELF-CONSISTENT FIELD (SCF);

QUANTUM THEORY;

EID: 4644343956     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1774981     Document Type: Article

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