Perspective on the reactions between F- and CH 3CH2F: The free energy landscape of the E2 and S N2 reaction channels

Proceedings of the National Academy of Sciences of the United States of America

Volumn 102, Issue 19, 2005, Pages 6755-6759

  Ensing, Bernd ^a   Klein, Michael L ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

Elimination reaction; Metadynamics; Molecular dynamics; Substitution reaction; Umbrella sampling

Indexed keywords

CARBON; FLUORIDE ION; HYDROGEN;

ARTICLE; CHEMICAL REACTION; ENERGY TRANSFER; ENTROPY; MOLECULAR DYNAMICS; MOLECULAR STABILITY; PRIORITY JOURNAL; REACTION ANALYSIS; SIMULATION;

ALGORITHMS; CATALYSIS; CHEMISTRY, PHYSICAL; ENTROPY; FLUORIDES; FLUORINE; IONS; KINETICS; MODELS, CHEMICAL; MOLECULAR CONFORMATION; NORMAL DISTRIBUTION; SOFTWARE; TEMPERATURE; THERMODYNAMICS; TIME FACTORS;

EID: 18744378307     PISSN: 00278424     EISSN: None     Source Type: Journal    
DOI: 10.1073/pnas.0408094102     Document Type: Article

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