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Identification of simple reaction coordinates from complex dynamics

Reaction coordinates are widely used throughout chemical physics to model and understand complex chemical transformations. We introduce a definition of the natural reaction coordinate, suitable for condensed phase and biomolecular systems, as a maximally predictive one-dimensional projection. We the...

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Bibliografiske detaljer
Udgivet i:J Chem Phys
Main Authors: McGibbon, Robert T., Husic, Brooke E., Pande, Vijay S.
Format: Artigo
Sprog:Inglês
Udgivet: AIP Publishing LLC 2017
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5272828/
https://ncbi.nlm.nih.gov/pubmed/28147508
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4974306
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