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Rock climbing: A local-global algorithm to compute minimum energy and minimum free energy pathways

The calculation of minimum energy or minimum free energy paths is an important step in the quantitative and qualitative studies of chemical and physical processes. The computations of these coordinates present a significant challenge and have attracted considerable theoretical and computational inte...

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Detalhes bibliográficos
Publicado no:J Chem Phys
Main Authors: Templeton, Clark, Chen, Szu-Hua, Fathizadeh, Arman, Elber, Ron
Formato: Artigo
Idioma:Inglês
Publicado em: AIP Publishing LLC 2017
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5565490/
https://ncbi.nlm.nih.gov/pubmed/29055297
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4986298
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