Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method: Applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution

Journal of Chemical Physics

Volumn 126, Issue 14, 2007, Pages

  Higashi, Masahiro ^a   Hayashi, Shigehiko ^a   Kato, Shigeki ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; FREE ENERGY; MOLECULAR MECHANICS; OPTIMIZATION; PERTURBATION TECHNIQUES; REACTION KINETICS;

CLAISEN REARRANGEMENT; GEOMETRY OPTIMIZATION; LINEAR RESPONSE THEORY; MOLECULAR MECHANICAL METHOD;

QUANTUM THEORY;

AMMONIA; METHYL CHLORIDE; WATER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DRUG MIXTURE; ENERGY TRANSFER; QUANTUM THEORY; SOLUTION AND SOLUBILITY; STATISTICAL MODEL;

AMMONIA; COMPLEX MIXTURES; COMPUTER SIMULATION; ENERGY TRANSFER; LINEAR MODELS; METHYL CHLORIDE; MODELS, CHEMICAL; MODELS, MOLECULAR; QUANTUM THEORY; SOLUTIONS; WATER;

EID: 34247275288     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2715941     Document Type: Article

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