Kinetic isotope effects calculated with the instanton method

Journal of Computational Chemistry

Volumn 32, Issue 16, 2011, Pages 3456-3463

  Meisner, Jan ^a   Rommel, Judith B ^a   Kästner, Johannes ^a  

^a UNIVERSITY OF STUTTGART   (Germany)

Author keywords

coupled cluster; DFT; instanton theory; kinetic isotope effect; tautomerism; tunneling

Indexed keywords

COUPLED CLUSTERS; DFT; INSTANTON THEORY; KINETIC ISOTOPE EFFECT; TAUTOMERISM;

CARRIER MOBILITY; DENSITY FUNCTIONAL THEORY; ISOTOPES; NUMERICAL METHODS;

KINETICS;

CYCLOPROPANE DERIVATIVE; FREE RADICAL; ISOTOPE; PROTON;

ARTICLE; CHEMISTRY; KINETICS; QUANTUM THEORY; TEMPERATURE;

CYCLOPROPANES; FREE RADICALS; ISOTOPES; KINETICS; PROTONS; QUANTUM THEORY; TEMPERATURE;

EID: 80054695243     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21930     Document Type: Article

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