Quantum computations of non-steroidal anti-inflammatory drug molecules using Density Functional Theory

This paper addresses the electronic states and physicochemical properties of non-steroidal anti-inflammatory drug (NSAID) namely: Ibuprofen, Ketoprofen and Flufenamic acid. The molecular structures are quantum chemically treated and geometrically optimised using density functional theory (DFT). The...

全面介紹

書目詳細資料

Principais autores:	Prachalith NC, Vibha K, Shilpa KG, Ravikantha MN, Annoji Reddy R, Thipperudrappa J, U.V. Khadke
格式:	Artigo
語言:	Inglês
出版:	Elsevier 2023-12-01
叢編:	Chemical Physics Impact
主題:	DFT Ibuprofen Ketoprofen Flufenamic acid FMO NLO
在線閱讀:	http://www.sciencedirect.com/science/article/pii/S2667022423001561
標簽:	添加標簽 沒有標簽, 成為第一個標記此記錄!