Can We Predict the Isosymmetric Phase Transition? Application of DFT Calculations to Study the Pressure Induced Transformation of Chlorothiazide

Can We Predict the Isosymmetric Phase Transition? Application of DFT Calculations to Study the Pressure Induced Transformation of Chlorothiazide

Isosymmetric structural phase transition (IPT, type 0), in which there are no changes in the occupation of Wyckoff positions, the number of atoms in the unit cell, and the space group symmetry, is relatively uncommon. Chlorothiazide, a diuretic agent with a secondary function as an antihypertensive,...

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Bibliographic Details
Main Authors: Łukasz Szeleszczuk, Anna Helena Mazurek, Katarzyna Milcarz, Ewa Napiórkowska, Dariusz Maciej Pisklak
Format: Article
Language:English
Published: MDPI AG 2021-09-01
Series:International Journal of Molecular Sciences
Subjects:
DFT
CASTEP
aiMD
ab initio molecular dynamics
phase transition
polymorphism
Online Access:https://www.mdpi.com/1422-0067/22/18/10100

Internet

https://www.mdpi.com/1422-0067/22/18/10100

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