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Various Approaches to Studying the Phase Transition in an Octamethylcyclotetrasiloxane Crystal: From X-ray Structural Analysis to Metadynamics

The structure, thermodynamic parameters, and the character of thermal motion in octamethylcyclotetrasiloxane (D4) were investigated using the combination of experimental (single-crystal X-ray diffraction, thermochemistry) and theoretical (density functional theory calculations, ab initio molecular d...

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Detalles Bibliográficos
Autores principales:	Volodin, Alexander D., Smol’yakov, Alexander F., Korlyukov, Alexander A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9408834/ https://www.ncbi.nlm.nih.gov/pubmed/36012340 http://dx.doi.org/10.3390/ijms23169073

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