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Fast exploration of an optimal path on the multidimensional free energy surface
In a reaction, determination of an optimal path with a high reaction rate (or a low free energy barrier) is important for the study of the reaction mechanism. This is a complicated problem that involves lots of degrees of freedom. For simple models, one can build an initial path in the collective va...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Public Library of Science
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5436793/ https://www.ncbi.nlm.nih.gov/pubmed/28542475 http://dx.doi.org/10.1371/journal.pone.0177740 |