Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences
Abstract
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 most popular programs enabling DFT periodic calculations are presented and compared. Subsequently, on the large number of examples, the applications...
Paper Details
Title
Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences
Published Date
May 1, 2020
Journal
Volume
12
Issue
5
Pages
415 - 415
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