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Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory
An accurate and efficient ab initio molecular dynamics (AIMD) simulation of liquid water was made possible using the fragment-based approach (J. F. Liu, X. He and J. Z. H. Zhang, Phys. Chem. Chem. Phys., 2017, 19, 11931–11936). In this study, we advance the AIMD simulations using the fragment-based...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5885775/ https://www.ncbi.nlm.nih.gov/pubmed/29675248 http://dx.doi.org/10.1039/c7sc04205a |