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The inhibition performance of a novel benzenesulfonamide-based benzoxazine compound in the corrosion of X60 carbon steel in an acidizing environment

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Experimental and theoretical investigation on corrosion inhibitive properties of steel rebar by a newly designed environmentally friendly inhibitor formula

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Introduction of newly synthesized Schiff base molecules as efficient corrosion inhibitors for mild steel in 1 M HCl medium: an experimental, density functional theory and molecular dynamics simulation study

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The anti-corrosive behavior of benzo-fused N-heterocycles: anin silicostudy toward developing organic corrosion inhibitors

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Unveiling the future of steel corrosion inhibition: a revolutionary sustainable odyssey with a special emphasis on N+-containing ionic liquids through cutting-edge innovations

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Anticorrosion potential of domperidone on copper in different concentration of hydrochloric acid solution

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Electrochemical behavior and interfacial bonding mechanism of new synthesized carbocyclic inhibitor for exceptional corrosion resistance of steel alloy: DFTB, MD and experimental approaches

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Two nicotinic acid -amino acid derivatives as green corrosion inhibitors for Q235 steel in 1 M HCl solution

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Predicting ionic liquid efficiency as steel corrosion inhibitor under static hydrochloric acid immersion using group contribution method

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Bio-Based Corrosion Inhibition of Carbon Steel Using Ammi visnaga L. Essential Oil in Acidic Mediums: Experimental Analysis and Molecular Modeling

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Inter- and intra-molecular synergism in designing MgO-MCC composite-based coating: An efficient inhibitor for excellent anticorrosion performance

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Modelling the adsorption of natural organic matter on Ag (111) surface: Insights from dispersion corrected density functional theory calculations

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Comparison the anticorrosion behavior of three symmetrical Schiff-base ligands: experimental and theoretical studies

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Development of new polymer composites formulated by glass as a potential protective coating for 3D printed H13 steel in acidic medium: DFT, MC and MD computational

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Investigating the synergism of some hydrazinecarboxamides and iodide ions as corrosion inhibitor formulations for mild steel in hydrochloric Acid: Experimental and computational studies

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Adsorption of redox-active Schiff bases and corrosion inhibiting property for mild steel in 1 molL−1 H2SO4: Experimental analysis supported by ab initio DFT, DFTB and molecular dynamics simulation approach

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Tailoring poly(2-ethyl-2-oxazoline) towards effective mitigation of chloride-induced dissolution of S235JR steel: The synergistic contributions of potassium iodide and myristyl trimethylammonium bromide

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Insights into the uses of two azine decorated d10-MOFs for corrosion inhibition application on mild steel surface in saline medium: Experimental as well as theoretical investigation

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Electrochemical and Computational Insights on the Application of Expired Metformin Drug as a Novel Inhibitor for the Sweet Corrosion of C1018 Steel

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Exploring donor-acceptor characteristics and adsorption behavior of a naphthamide-based inhibitor for protective surfaces through a molecular modeling approach

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Stable zinc anode achieved through ultramicro long chain cationic surfactant as interface regulator in aqueous electrolyte

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Inhibition performances of imidazole derivatives with increasing fluorine atom contents in anions against carbon steel corrosion in 1 M HCl

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Effect of corrosion products on the inhibitory performance of imidazolium ionic liquid toward carbon steel in CO2-saturated NaCl brine

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Exploring zero-valent iron nanoparticles (nZVI) for Bisphenol A removal: Experimental investigations and Monte-Carlo simulation insights

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Enhanced adsorption of graphene oxide on iron surface induced by functional groups

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Molecular modeling applied to corrosion inhibition: a critical review

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Elevated-temperature corrosion inhibition of mild steel in sulfuric acid by coupled effects of imidazoline-type inhibitor and thiourea derivatives

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Molecular-level investigation of the adsorption mechanisms of thiazolidinediones on Cu2O(111) surface: a first-principles DFT study

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Adsorption behavior of some green corrosion inhibitors on Fe (110) surface: The critical role of d-π interactions in binding strength

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Experimental and first-principles DFT insights into the corrosion protection mechanism of carbon steel in an HCl medium by two thiazolidinedione compounds

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Theoretical predictions of two-dimensional covalent organic frameworks (COF) with hexagonal topologies

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Enhanced corrosion inhibition of carbon steel in HCl solution by a newly synthesized hydrazone derivative: Mechanism exploration from electrochemical, XPS, and computational studies

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Selenocyanates and selenotetrazoles derivatives: A detailed experimental and theoretical evaluation as corrosion inhibitors for mild steel in aggressive environment

Caio Machado Fernandes, Pâmella Cordeiro, Victor Menezes, Vinicius Martins, Joel S. dos Reis, Han-Seung Lee, Vanessa Nascimento, Hassane Lgaz and Eduardo A. Ponzio

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Galactomannan as a new bio-sourced corrosion inhibitor for iron in acidic media

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Synthesis, characterization and theoretical exploration of pyrene based Schiff base molecules as corrosion inhibitor

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Borophene as an anode material for Zn-ion batteries: a first-principles investigation

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Imidazole derivatives as corrosion inhibitors for copper: A DFT and reactive force field study

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Excellent performance of amoxicillin and potassium iodide as hybrid corrosion inhibitor for mild steel in HCl environment: Adsorption characteristics and mechanism insight

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Effect of p-toluenesulfonyl hydrazide on copper corrosion in hydrochloric acid solution

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Effect of stereochemical conformation into the corrosion inhibitive behaviour of double azomethine based Schiff bases on mild steel surface in 1 mol L−1 HCl medium: An experimental, density functional theory and molecular dynamics simulation study

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Experimental, Monte Carlo and Molecular Dynamic Study on Corrosion Inhibition of Mild Steel by Pyridine Derivatives in Aqueous Perchloric Acid

Avni Berisha

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Investigation of a novel hexafunctional epoxy resin as an anti-corrosion agent for carbon steel in an HCl environment

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Comparative Computational Study of L-Amino Acids as Green Corrosion Inhibitors for Mild Steel

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Computation, 2020, 9, 1
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Computational Exploration of Phenolic Compounds in Corrosion Inhibition: A Case Study of Hydroxytyrosol and Tyrosol

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Preparation, characterization, and evaluation of corrosion inhibition efficiency of sodium lauryl sulfate modified chitosan for mild steel in the acid pickling process

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Quinoline derivatives as corrosion inhibitors for mild steel in acid medium: Deeper insights from experimental, ab initio density functional theory modeling, and in silico ecotoxicity investigations

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Experimental and theoretical approach elucidating adsorption and anti-corrosion property of bis-Schiff bases on mild steel in aqueous HCl: effect of extended conjugation

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Surface interaction and inhibition mechanisms of hydrazide derivatives on N80 steel in acidizing media: A comprehensive analysis through experimental and theoretical methods

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Adsorption Mechanism of Eco-Friendly Corrosion Inhibitors for Exceptional Corrosion Protection of Carbon Steel: Electrochemical and First-Principles DFT Evaluations

Abdelkarim Chaouiki, Maryam Chafiq, Young Ko, Aisha Al-Moubaraki, Fatima Thari, Rachid Salghi, Khalid Karrouchi, Khalid Bougrin, Ismat Ali and Hassane Lgaz

Metals, 2022, 12, 1598
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Coordination bonding and corrosion inhibition characteristics of chalcone compounds for metals: An inclusive review based on experimental as well as theoretical perspectives

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Ab initio informed machine learning potential for tribochemistry and mechanochemistry: Application for eco–friendly gallate lubricant additive

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Investigation of the Adsorption Characteristics of Theobroma cacao Peels Biomass Inhibitors on Mild Steel Surfaces by EIS, SEM-EDX, XPS, and Chemical Studies in Acidic Media

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Adsorption and inhibition mechanism of (Z)-4-((4-methoxybenzylidene)amino)-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione on carbon steel corrosion in HCl: Experimental and theoretical insights

Imane Merimi, Ruby Aslam, Belkheir Hammouti, Tadeusz Szumiata, Hassane Lgaz and Ill-Min Chung

Journal of Molecular Structure, 2021, 1231, 129901
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Assessment of the inhibitive performance of a hydrazone derivative for steel rebar in a simulated concrete medium: Establishing the inhibition mechanism at an experimental and theoretical level

Karthick Subbiah, Han-Seung Lee, Mustafa R. Al-Hadeethi, Taejoon Park and Hassane Lgaz

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Understanding Steel Corrosion: Surface Chemistry and Defects Explored Through DFT Modelling—A Review

Heshani Balasooriya, Chunqing Li and Feng Wang

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Machine Learning and Density Functional Theory Investigation of Corrosion Inhibition Capability of Ionic Liquid

Aprilyani Nur Safitri, Muhamad Akrom, Harun Al Azies, Ayu Pertiwi, Achmad Wahid Kurniawan, Wise Herowati and Supriadi Rustad

International Journal of Advances in Data and Information Systems, 2025, 6, 165
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Performance evaluation and assessment of the corrosion inhibition mechanism of carbon steel in HCl medium by a new hydrazone compound: Insights from experimental, DFT and first-principles DFT simulations

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Adsorption and corrosion inhibition behaviour of new theophylline–triazole-based derivatives for steel in acidic medium

Araceli Espinoza-Vázquez, Francisco Javier Rodríguez-Gómez, Ivonne Karina Martínez-Cruz, Deyanira Ángeles-Beltrán, Guillermo E. Negrón-Silva, Manuel Palomar-Pardavé, Leticia Lomas Romero, Diego Pérez-Martínez and Alejandra M. Navarrete-López

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Assessment of Hydrazone Derivatives for Enhanced Steel Corrosion Resistance in 15 wt.% HCl Environments: A Dual Experimental and Theoretical Perspective

Abdelilah El-khlifi, Fatima Zahrae Zouhair, Mustafa R. Al-Hadeethi, Hassane Lgaz, Han-seung Lee, Rachid Salghi, Belkheir Hammouti and Hamid Erramli

Molecules, 2024, 29, 985
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Diving deep into the superior lubrication efficiency: A dynamic approach incorporating covalent organic polymer as strengthening booster in paraffin oil through a holistic blend of experimental and computational approaches

Sukdeb Mandal, Debanjan Dey and Priyabrata Banerjee

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Atomic-Level Insights into the Adsorption of Methyl-Substituted Quinoxalinones on Fe(110): A Dispersion-Corrected DFT Analysis

Hassane Lgaz, Ali Aldalbahi and Han-Seung Lee

Molecules, 2024, 29, 5123
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Performance and interaction mechanism of a new highly efficient benzimidazole-based epoxy resin for corrosion inhibition of carbon steel in HCl: A study based on experimental and first-principles DFTB simulations

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Journal of Molecular Structure, 2023, 1273, 134232
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Competitive corrosion inhibition performance of alkyl/acyl substituted 2-(2-hydroxybenzylideneamino)phenol protecting mild steel used in adverse acidic medium: A dual approach analysis using FMOs/molecular dynamics simulation corroborated experimental findings

Sirsendu Sengupta, Manilal Murmu, Sukdeb Mandal, Harish Hirani and Priyabrata Banerjee

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Molecular modeling of organic corrosion inhibitors: Calculations, pitfalls, and conceptualization of molecule–surface bonding

Anton Kokalj

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Diphenyl disulfide derivatives as high-efficiency corrosion inhibitors for copper in sulfuric acid: Experimental and theoretical studies

Tong Zhao, Lian Zhou, Zhefeng Li, Zhiyong Wang and Bo Shang

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2025, 705, 135751
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Exploring the feasibility of new eco-friendly heterocyclic compounds for establishing efficient corrosion protection for N80 steel in a simulated oil well acidizing environment: From molecular-level prediction to experimental validation

Badr El-Haitout, Ilhem Selatnia, Hassane Lgaz, Mustafa R. Al-Hadeethi, Han-Seung Lee, Abdelkarim Chaouiki, Young Gun Ko, Ismat H. Ali and Rachid Salghi

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2023, 656, 130372
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Bis-benzothiazoles as efficient corrosion inhibitors for mild steel in aqueous HCl: Molecular structure-reactivity correlation study

Aditya Suhasaria, Manilal Murmu, Sanjoy Satpati, Priyabrata Banerjee and Dipankar Sukul

Journal of Molecular Liquids, 2020, 313, 113537
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Intrinsic electronic property and adsorption of organic molecules on specific iron surface: an ab initio DFT and DFTB study

Manilal Murmu, Sourav Kr. Saha, Lei Guo, Naresh Chandra Murmu and Priyabrata Banerjee

Journal of Adhesion Science and Technology, 2023, 37, 1837
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Electrochemical Corrosion Performance of N80 steel in Acidized 10% HCl medium using 4-methyl-1-Phenyl-3-(p-tolyldiazenyl) −2,3-dihydro-1H-pyrrol-2-ol

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Dispersive adsorption and anticorrosion properties of natural capsaicin on Q235 steel in mixed H2SO4 and NaCl environment: Characterization, experimental and theoretical studies

Wilfred Emori, Hitler Louis, Paul C. Okonkwo, Demian I. Njoku, Henry O. Edet, Peter C. Okafor and Chun-Ru Cheng

Sustainable Chemistry and Pharmacy, 2023, 32, 101042
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