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...
| Published in: | Chemical Papers |
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| Main Author: | |
| Format: | Review |
| Language: | English |
| Published: |
Springer Science and Business Media Deutschland GmbH
2024
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| Online Access: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85174692531&doi=10.1007%2fs11696-023-03148-w&partnerID=40&md5=4cdeddb3356bdc1571b1ff9443a07057 |