An in-silico study of solvent effects on the Kolbe-Schmitt reaction using a DFT method

Molecular Simulation

Volumn 32, Issue 3-4, 2006, Pages 279-290

  Stanescu, I ^a   Gupta, R R ^a   Achenie, L E K ^a  

^a UNIVERSITY OF CONNECTICUT   (United States)

Author keywords

Computer aided molecular design; Density functional theory; Kolbe Schmitt reaction; Solvent design

Indexed keywords

COMPUTER AIDED DESIGN; COMPUTER SIMULATION; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

COMPUTER AIDED MOLECULAR DESIGN (CAMD); DENSITY FUNCTIONAL THEORY; KOLBE-SCHMITT REACTION; SOLVENT DESIGN;

SOLVENTS;

EID: 33746648102     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020600615000     Document Type: Conference Paper

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