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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...

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Bibliografiske detaljer
Udgivet i:Chem Sci
Main Authors: Liu, Jinfeng, He, Xiao, Zhang, John Z. H., Qi, Lian-Wen
Format: Artigo
Sprog:Inglês
Udgivet: Royal Society of Chemistry 2017
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5885775/
https://ncbi.nlm.nih.gov/pubmed/29675248
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7sc04205a
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