QM/MM simulations for Diels-Alder reactions in water: Contribution of enhanced hydrogen bonding at the transition state to the solvent effect

Journal of Physical Chemistry B

Volumn 106, Issue 33, 2002, Pages 8078-8085

  Chandrasekhar, Jayaraman ^a   Shariffskul, Shane ^a   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CATALYSIS; CHEMICAL REACTIONS; COMPUTER SIMULATION; FREE ENERGY; HYDROGEN BONDS; HYDROPHOBICITY; KETONES; MOLECULES; MONTE CARLO METHODS; PERTURBATION TECHNIQUES; QUANTUM THEORY; SUBSTRATES;

SOLVENT-ACCESSIBLE SURFACE AREA (SASA);

OLEFINS;

EID: 0037158732     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp020326p     Document Type: Article

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