DFT, Fukui indices, and molecular dynamic simulation studies on corrosion inhibition characteristics...
DFT, Fukui indices, and molecular dynamic simulation studies on corrosion inhibition characteristics: a review
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Cham: Springer International Publishing
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Language
English
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Cham: Springer International Publishing
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Contents
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 orbital theory (also known as the Fukui theory of r...
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Full title
DFT, Fukui indices, and molecular dynamic simulation studies on corrosion inhibition characteristics: a review
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TN_cdi_proquest_journals_3254356093
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_journals_3254356093
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ISSN
0366-6352
E-ISSN
2585-7290,1336-9075
DOI
10.1007/s11696-023-03148-w
