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Accelerating chemical reactions: Exploring reactive free-energy surfaces using accelerated ab initio molecular dynamics
A biased potential molecular dynamics simulation approach, accelerated molecular dynamics (AMD), has been implemented in the framework of ab initio molecular dynamics for the study of chemical reactions. Using two examples, the double proton transfer reaction in formic acid dimer and the hypothetica...
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| Auteurs principaux: | , , , |
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| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
American Institute of Physics
2011
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3104043/ https://ncbi.nlm.nih.gov/pubmed/21548673 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3581093 |
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