Kinetic isotope effects (KIE) and density functional theory (DFT): A match made in heaven?

Synlett

Volumn 26, Issue 4, 2015, Pages 508-513

  Christensen, Niels Johan ^a   Fristrup, Peter ^a  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

catalysis; competition experiments; density functional calculations; kinetic isotope effect

Indexed keywords

ACCURACY; ALGORITHM; ALLYLATION; ARTICLE; BIOCHEMISTRY; CALCULATION; CARBOHYDRATE ANALYSIS; CATALYSIS; CHEMICAL REACTION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENZYME MECHANISM; HYDROGENATION; KINETIC ISOTOPE EFFECT; MATHEMATICAL MODEL; MOLECULAR MECHANICS; STOICHIOMETRY; SUBSTITUTION REACTION;

EID: 84923342846     PISSN: 09365214     EISSN: 14372096     Source Type: Journal    
DOI: 10.1055/s-0034-1380097     Document Type: Article

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