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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Royal Society of Chemistry
2016
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5975916/ https://www.ncbi.nlm.nih.gov/pubmed/29910893 http://dx.doi.org/10.1039/c5sc03443d |