A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions

Journal of Physical Chemistry B

Volumn 109, Issue 14, 2005, Pages 6676-6687

  Ensing, Bernd ^a   Laio, Alessandro ^b   Parrinello, Michele ^b   Klein, Michael L ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CONCERTED REACTIONS; FREE ENERGY BARRIERS; HILLS METHOD; MINIMAL ENERGY REACTION PATHS;

ALGORITHMS; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; LAGRANGE MULTIPLIERS; MOLECULAR DYNAMICS; PHASE TRANSITIONS; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

FREE ENERGY;

EID: 17444362272     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp045571i     Document Type: Article

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