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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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Dades bibliogràfiques
Publicat a:J Chem Phys
Autors principals: McGibbon, Robert T., Husic, Brooke E., Pande, Vijay S.
Format: Artigo
Idioma:Inglês
Publicat: AIP Publishing LLC 2017
Matèries:
Accés en línia: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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