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Mapping saddles and minima on free energy surfaces using multiple climbing strings

Locating saddle points on free energy surfaces is key in characterizing multistate transition events in complicated molecular-scale systems. Because these saddle points represent transition states, determining minimum free energy pathways to these saddles and measuring their free energies relative t...

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Detalhes bibliográficos
Publicado no:J Chem Phys
Main Authors: Shrivastav, Gourav, Vanden-Eijnden, Eric, Abrams, Cameron F.
Formato: Artigo
Idioma:Inglês
Publicado em: AIP Publishing LLC 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7043847/
https://ncbi.nlm.nih.gov/pubmed/31575198
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5120372
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