Evaluating electronic structure of quinazolinone and pyrimidinone molecules for its corrosion inhibition effectiveness on target specific mild steel in the acidic medium: A combined DFT and MD simulation study

Published 2016 View Full Article

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Title
Evaluating electronic structure of quinazolinone and pyrimidinone molecules for its corrosion inhibition effectiveness on target specific mild steel in the acidic medium: A combined DFT and MD simulation study
Authors
Keywords
Mild steel, Acid inhibition, DFT study, MD simulation
Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 224, Issue -, Pages 629-638
Publisher
Elsevier BV
Online
2016-10-02
DOI
10.1016/j.molliq.2016.09.110

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