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

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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Bibliographic Details
Main Authors: Alexander D. Volodin, Alexander F. Smol’yakov, Alexander A. Korlyukov
Format: Article
Language:English
Published: MDPI AG 2022-08-01
Series:International Journal of Molecular Sciences
Subjects:
in situ cryo-crystallization
X-ray structure determination
periodic DFT calculations
quantum chemical calculations
Born–Oppenheimer molecular dynamics
metadynamics
Online Access:https://www.mdpi.com/1422-0067/23/16/9073

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https://www.mdpi.com/1422-0067/23/16/9073

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