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Molecular orbital analysis of the hydrogen bonded water dimer
As an essential interaction in nature, hydrogen bonding plays a crucial role in many material formations and biological processes, requiring deeper understanding. Here, using density functional theory and post-Hartree-Fock methods, we reveal two hydrogen bonding molecular orbitals crossing the hydro...
Autores principales: | Wang, Bo, Jiang, Wanrun, Dai, Xin, Gao, Yang, Wang, Zhigang, Zhang, Rui-Qin |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group
2016
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4764947/ https://www.ncbi.nlm.nih.gov/pubmed/26905305 http://dx.doi.org/10.1038/srep22099 |
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