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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...
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| I publikationen: | Sci Rep |
|---|---|
| Huvudupphovsmän: | , , , , , |
| Materialtyp: | Artigo |
| Språk: | Inglês |
| Publicerad: |
Nature Publishing Group
2016
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| Ämnen: | |
| Länkar: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4764947/ https://ncbi.nlm.nih.gov/pubmed/26905305 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep22099 |
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