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Computationally Efficient Multiconfigurational Reactive Molecular Dynamics
It is a computationally demanding task to explicitly simulate the electronic degrees of freedom in a system to observe the chemical transformations of interest, while at the same time sampling the time and length scales required to converge statistical properties and thus reduce artifacts due to ini...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4120847/ https://ncbi.nlm.nih.gov/pubmed/25100924 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct3006437 |
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