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Fragment-Based Ab Initio Molecular Dynamics Simulation for Combustion
We develop a fragment-based ab initio molecular dynamics (FB-AIMD) method for efficient dynamics simulation of the combustion process. In this method, the intermolecular interactions are treated by a fragment-based many-body expansion in which three- or higher body interactions are neglected, while...
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| Vydáno v: | Molecules |
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| Hlavní autoři: | , , , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
MDPI
2021
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8197069/ https://ncbi.nlm.nih.gov/pubmed/34071128 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules26113120 |
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