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ETS-NOCV decomposition of the reaction force for double-proton transfer in formamide-derived systems
The analysis of the electronic-structure changes along IRC paths for double-proton-transfer reactions in the formamide dimer (R1), formamide–thioformamide system (R2), and the thioformamide dimer (R3) was performed based on the extended-transition-state natural orbitals for chemical valence (ETS-NOC...
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| Publicado no: | J Mol Model |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer Berlin Heidelberg
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5741796/ https://ncbi.nlm.nih.gov/pubmed/29273840 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s00894-017-3564-9 |
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