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Mechanochemical synthesis of glycine oligomers in a virtual rotational diamond anvil cell
Mechanochemistry of glycine under compression and shear at room temperature is predicted using quantum-based molecular dynamics (QMD) and a simulation design based on rotational diamond anvil cell (RDAC) experiments. Ensembles of high throughput semiempirical density functional tight binding (DFTB)...
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| Publicado no: | Chem Sci |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
The Royal Society of Chemistry
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8163322/ https://ncbi.nlm.nih.gov/pubmed/34123069 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/d0sc00755b |
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