Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences

Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences

In the introduction to this review the complex chemistry of solid-state pharmaceutical compounds is summarized. It is also explained why the density functional theory (DFT) periodic calculations became recently so popular in studying the solid APIs (active pharmaceutical ingredients). Further, the m...

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Bibliographic Details
Main Authors:	Anna Helena Mazurek, Łukasz Szeleszczuk, Dariusz Maciej Pisklak
Format:	Article
Language:	English
Published:	MDPI AG 2020-05-01
Series:	Pharmaceutics
Subjects:	DFT periodic crystal API CASTEP
Online Access:	https://www.mdpi.com/1999-4923/12/5/415

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