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Electrostatically Embedded Many-Body Expansion for Neutral and Charged Metalloenzyme Model Systems
The electrostatically embedded many-body (EE-MB) method has proven accurate for calculating cohesive and conformational energies in clusters, and it has recently been extended to obtain bond dissociation energies for metal–ligand bonds in positively charged inorganic coordination complexes. In the p...
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| Autori principali: | , , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2011
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3358931/ https://ncbi.nlm.nih.gov/pubmed/22639556 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct200637v |
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