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Hassane LGAZ · Associate Professor at Hanyang University, South Korea

First‐principles based theoretical investigation of the adsorption of alkanethiols on the iron surface: A DFT-D3 study

Publication · August 20, 2025

Hassane LGAZ · Associate Professor at Hanyang University, South Korea

Interactions and mechanisms of sulfonium salts with metal interfaces: An in-depth computational exploration of COSMO-RS profiles, quantum chemistry and molecular dynamics on iron, copper, and aluminum

Publication · August 20, 2025

Hassane LGAZ · Associate Professor at Hanyang University, South Korea

Unraveling Bonding Mechanisms and Electronic Structure of Pyridine Oximes on Fe(110) Surface: Deeper Insights from DFT, Molecular Dynamics and SCC-DFT Tight Binding Simulations

Publication · August 20, 2025

Hassane LGAZ · Associate Professor at Hanyang University, South Korea

Computational Exploration of Phenolic Compounds in Corrosion Inhibition: A Case Study of Hydroxytyrosol and Tyrosol

Publication · August 20, 2025

Hassane LGAZ · Associate Professor at Hanyang University, South Korea

Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation

Publication · August 20, 2025

Hassane LGAZ · Associate Professor at Hanyang University, South Korea

Comprehensive analysis of the structural, elastic, electronic, optical, and mechanical properties of orthorhombic CS(NH2)2 under pressure: A first-principles approach

Publication · August 20, 2025

Hassane LGAZ · Associate Professor at Hanyang University, South Korea

Computational insights into the adsorption mechanisms of anionic dyes on the rutile TiO2 (1 1 0) surface: Combining SCC-DFT tight binding with quantum chemical and molecular dynamics simulations

Publication · August 20, 2025

Hassane LGAZ · Associate Professor at Hanyang University, South Korea

Multiscale computational modeling of phytochemicals for iron corrosion inhibition: Bridging DFT, SCC-DFTB, and molecular dynamics for eco-friendly solutions

Publication · August 20, 2025

Hassane LGAZ · Associate Professor at Hanyang University, South Korea

Comprehensive structural characterization and Quantum mechanical exploration of o-phenylenediamine Dihydrogenphosphate: An integrated theoretical and experimental approach

Publication · August 20, 2025

Hassane LGAZ · Associate Professor at Hanyang University, South Korea

How does the integration of amino acids enhance the bonding ability of triazine-based inhibitors with iron surfaces: Insights from SCC-DFTB, COSMO-RS and molecular dynamics simulations

Publication · August 20, 2025

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