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Quantum Calculations of VX Ammonolysis and Hydrolysis Pathways via Hydrated Lithium Nitride

Recently, lithium nitride (Li(3)N) has been proposed as a chemical warfare agent (CWA) neutralization reagent for its ability to produce nucleophilic ammonia molecules and hydroxide ions in aqueous solution. Quantum chemical calculations can provide insight into the Li(3)N neutralization process tha...

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Detalles Bibliográficos
Autores principales:	Leverant, Calen J., Priest, Chad W., Greathouse, Jeffery A., Kinnan, Mark K., Rempe, Susan B.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8395404/ https://www.ncbi.nlm.nih.gov/pubmed/34445355 http://dx.doi.org/10.3390/ijms22168653

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