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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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Detalhes bibliográficos
Publicado no:Chem Sci
Main Authors: Steele, Brad A., Goldman, Nir, Kuo, I-Feng W., Kroonblawd, Matthew P.
Formato: Artigo
Idioma:Inglês
Publicado em: The Royal Society of Chemistry 2020
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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