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Modeling quantum nuclei with perturbed path integral molecular dynamics
The quantum nature of nuclear motions plays a vital role in the structure, stability, and thermodynamics of molecules and materials. The standard approach to model nuclear quantum fluctuations in chemical and biological systems is to use path-integral molecular dynamics. Unfortunately, conventional...
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| 出版年: | Chem Sci |
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| 主要な著者: | , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
Royal Society of Chemistry
2016
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5975916/ https://ncbi.nlm.nih.gov/pubmed/29910893 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c5sc03443d |
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