DFT, Fukui indices, and molecular dynamic simulation studies on corrosion inhibition characteristics: a review

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DFT, Fukui indices, and molecular dynamic simulation studies on corrosion inhibition characteristics: a review

The density functional theory (DFT), a well-known tool, can be employed to predict the high electron density position and HOMO–LOMO difference in energy in the inhibitor structure which has a high probability of donating electrons to the metal surface. Fukui functions are connected to the Frontier o...

书目详细资料
发表在:	Chemical Papers
主要作者:	Razali N.Z.K.; Wan Hassan W.N.S.; Sheikh Mohd Ghazali S.A.I.; Mohd Shotor S.N.; Dzulkifli N.N.
格式:	Review
语言:	English
出版:	Springer Science and Business Media Deutschland GmbH 2024
在线阅读:	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85174692531&doi=10.1007%2fs11696-023-03148-w&partnerID=40&md5=4cdeddb3356bdc1571b1ff9443a07057

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