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Reactive molecular dynamics models from ab initio molecular dynamics data using relative entropy minimization

We present two new multiscale molecular dynamics (MS-RMD) models for the hydrated excess proton in water developed directly from ab initio molecular dynamics (AIMD) simulation data of the same system. The potential of mean force along the proton transfer reaction coordinate and radial distribution f...

Täydet tiedot

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Bibliografiset tiedot
Julkaisussa:Chem Phys Lett
Päätekijät: Arntsen, Christopher, Chen, Chen, Voth, Gregory A.
Aineistotyyppi: Artigo
Kieli:Inglês
Julkaistu: 2017
Aiheet:
Linkit:https://ncbi.nlm.nih.gov/pmc/articles/PMC5568817/
https://ncbi.nlm.nih.gov/pubmed/28845049
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.cplett.2017.04.064
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