Potential Corrosion Inhibition Properties of Flavone Derivatives on the Cu(111) Surface: A Combined DFT and Monte Carlo Simulation Study

Journal of Fluorescence, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 8, 2025

Language: Английский

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Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of coumarin derivatives

Journal of Molecular Modeling, Journal Year: 2024, Volume and Issue: 30(8)

Published: July 29, 2024

Language: Английский

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A highly substituted isoquinolinethione: Synthesis, crystal structure, DFT analysis and molecular docking studies against a series of the SARS-CoV-2 proteins

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141527 - 141527

Published: Jan. 1, 2025

Language: Английский

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Combined DFT and Monte Carlo simulation studies of potential corrosion inhibition properties of heterocyclic derivatives with an extended π-System

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1240, P. 114803 - 114803

Published: Aug. 8, 2024

Language: Английский

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DFT and Monte Carlo Analysis of the Anti-corrosion Behavior of a Series of the Purine Derivatives

Journal of Fluorescence, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 20, 2025

Language: Английский

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Novel N-6-X-3-pyridinoyl-N'-4-chlorophenylthioureas (X = Cl, Me): Synthesis, characterization, computational analysis and in silico biological activity studies

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142235 - 142235

Published: March 1, 2025

Language: Английский

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Combined DFT, Monte Carlo and Molecular Docking Studies of Benzene-1,x-diol O,Oʹ-diacetates (x = 2, 3, 4)

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: unknown, P. 140457 - 140457

Published: Oct. 1, 2024

Language: Английский

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