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Keywords: MD
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Journal Articles
Journal:
Anti-Corrosion Methods and Materials
Anti-Corrosion Methods and Materials 1–15.
Published: 03 March 2026
.... Design/methodology/approach Density functional theory ( DFT ) and molecular dynamics ( MD ) simulations were employed alongside complementary analyses, including non-covalent interaction ( NCI ) index, mean square displacement ( MSD ) calculations, fractional free volume ( FFV ) and radial distribution...
Includes: Supplementary data
