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A flexible-molecule force field to model and study hexanitrohexaazaisowurtzitane (CL-20) – polymorphism under extreme conditions

The quantum-chemistry based force field (FF) developed for HMX by Smith and Bharadwaj (SB) [G. D. Smith and R. K. Bharadwaj, J. Phys. Chem. B, 1999, 103(18), 3570–3575] is transferred to another nitramine of different stoichiometry: hexanitrohexaazaisowurtzitane (CL-20 or HNIW). The modification of...

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Detalles Bibliográficos
Autores principales:	Bidault, X., Chaudhuri, S.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2019
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9429022/ https://www.ncbi.nlm.nih.gov/pubmed/36105179 http://dx.doi.org/10.1039/c9ra07645j

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