Theoretical prediction of corrosion inhibition by ionic liquid derivatives: a DFT and molecular dynamics approach

Aymane Omari Alaoui, Walid Elfalleh, Belkheir Hammouti, Abderrahim Titi, Mouslim Messali, Savas Kaya, Brahim EL IBrahimi and Fadoua El-Hajjaji

RSC Adv., 2025, 15, 12645
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Efficient corrosion inhibition by sugarcane purple rind extract for carbon steel in HCl solution: mechanism analyses by experimental and in silico insights

Siguang Meng, Zining Liu, Xiaoqi Zhao, Baomin Fan, Hao Liu, Mao Guo and Hua Hao

RSC Adv., 2021, 11, 31693
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A combination of experimental and theoretical methods in evaluating triazole derivatives' mild steel corrosion inhibition ability in an acidic solution

Ngo Hong Cat Van, Nguyen Quang Trung, Pham Dinh Tu Tai, Pham Cam Nam and Dinh Quy Huong

Phys. Chem. Chem. Phys., 2024, 26, 28459
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A reusable polymer supported catalyst for copper-azide–alkyne cycloaddition (CuAAC) under ambient conditions

Suku Arya, Abdul Shiyas Asiya and Saithalavi Anas

New J. Chem., 2024, 48, 17385
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Insight into the time-dependent corrosion protection of mild steel by green ionic liquids: a combined electrochemical, surface, and computational study

M. Alharbi, Ruby Aslam, Ajahar Khan, Khalid A. Alamry, Yas Al-Hadeethi, Elena Bekyarova, S. Alqahtani and Mahmoud A. Hussein

RSC Adv., 2025, 15, 8088
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Functionalized and Biomimicked Carbon-Based Materials and Their Impact for Improving Surface Coatings for Protection and Functionality: Insights and Technological Trends

Aniket Kumar, Bapun Barik, Piotr G. Jablonski, Sanjiv Sonkaria and Varsha Khare

Coatings, 2022, 12, 1674
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Corrosion inhibition performance and adsorption mechanism of new synthesized symmetrical diarylidenacetone-based inhibitor on C38 steel in 15 % HCl medium: Theoretical insight and experimental validation

Elhachmia Ech-chihbi, Bouchra Es-Sounni, Chaimae Kerdoune, Ayoub Mouhib, Mohamed Bakhouch, Rajae Salim, Rachid Salghi, Belkheir Hammouti, Noureddine Mazoir, Maryam Chafiq, Abdelkarim Chaouiki and Young Gun Ko

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2024, 702, 135073
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An investigation on the synthesis, characterization and anti-corrosion properties of choline based ionic liquids as novel and environmentally friendly inhibitors for mild steel corrosion in 5% HCl

Mohammad Mobin, Ruby Aslam, Rajae Salim and Savaş Kaya

Journal of Colloid and Interface Science, 2022, 620, 293
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Novel synthesized triazole derivatives as effective corrosion inhibitors for carbon steel in 1M HCl solution: experimental and computational studies

Kamelia Belal, A. H. El-Askalany, Eslam A. Ghaith and Ahmed Fathi Salem Molouk

Sci Rep, 2023, 13
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A Novel Approach for Tailoring of a Corrosion Inhibitor for Mild Steel in 1 M Hydrochloric Acid Medium: Combined Advanced Computational and Experimental Studies for Developing a Novel Quinoline Based Corrosion Inhibitor

Pallav Mondal, Shipra Mukhopadhyay, Subarna Samanta, Sutapa Adhikari Mazumder, Dipankar Sukul and Utpal Adhikari

J Bio Tribo Corros, 2024, 10
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Experimental and Quantum Studies of Dysphania ambrosioïdes (L.) as Ecological Corrosion Inhibitor for Mild Steel in Hydrochloric Acid Environment

Ouassima Riffi, Rajae Salim, Elhachmia Ech-chihbi, Mustapha Taleb, Jamila Fliou, Mohammed Elhourri and Ali Amechrouq

J Bio Tribo Corros, 2022, 8
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Quantum Chemical Studies and Electrochemical Investigations of Polymerized Brilliant Blue-Modified Carbon Paste Electrode for In Vitro Sensing of Pharmaceutical Samples

Pattan-Siddappa Ganesh, Sang-Youn Kim, Savas Kaya, Rajae Salim, Ganesh Shimoga and Seok-Han Lee

Chemosensors, 2021, 9, 135
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Theoretical, electrochemical and computational inspection for anti-corrosion activity of triazepine derivatives on mild steel in HCl medium

Priya Kumari Paul, Raj Kumar Mehta, Mahendra Yadav and I.B. Obot

Journal of Molecular Liquids, 2022, 348, 118075
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Emerging Approaches for Synthesis of 1,2,3-Triazole Derivatives. A Review

Shivangi Jaiswal, Meenu Devi, Neha Sharma, Komal Rathi, Jaya Dwivedi and Swapnil Sharma

Organic Preparations and Procedures International, 2022, 54, 387
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Regio- and chemoselective synthesis of new isoxazolyl-linked benzimidazolones via 1,3-dipolar cycloaddition: Characterization, corrosion studies, density functional theory, and Monte Carlo simulations

Walid Ettahiri, Mohamed Adardour, Elhachmia Ech-chihbi, Samira Dalbouha, Belkheir Hammouti, Zakia Rais, Abdesselam Baouid and Mustapha Taleb

Fuel, 2024, 371, 132058
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Anticorrosion activities of Cysteine on Iron, Aluminium and Copper using Density Functional theory (DFT)

Abdullahi Muhammad Ayuba, Fater Iorhuna, Thomas Aondofa Nyijim, Mu’azu Ibrahim, Hussein Muhammadjamiu, Solomon Msughter Terna and Teslim Olabanji Bello

Jabirian J. Biointerface Res. Pharmaceut. Appl. Chem., 2024, 1, 13
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Experimental and theoretical study of xanthene derivatives as corrosion inhibitor for mild steel in hydrochloric acid solution

N. Arrousse, R. Salim, F. Z. Bousraf, E. Ech-chihbi, B. Hammouti, A. Abdellaoui, F. El Hajjaji and M.Taleb

J Appl Electrochem, 2022, 52, 1275
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Corrosion inhibition and ecotoxicological assessment of 1,2,3-triazolic alcohols

Caio Machado Fernandes, Marcos V. Palmeira-Mello, Mylena C. Leite, Joanna A. Macena Oliveira, Iago I. Martins, Rebeca G. de Sá, Lethicia A. de Almeida, Alessandra M.T. Souza, Vinicius R. Campos and Eduardo Ariel Ponzio

Materials Chemistry and Physics, 2022, 290, 126508
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Insights of Corrosion Inhibitor Based in Pyridinium Ionic Liquids

Fadoua El-Hajjaji, Rajae Salim, Mouslim Messali, M. Valle Martínez de Yuso, Enrique Rodríguez-Castellón, Saud M. Almutairi, Mustapha Taleb, Shehdeh Jodeh and Manuel Algarra

Arab J Sci Eng, 2023, 48, 7755
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An experimental and theoretical approach to electrochemical sensing of environmentally hazardous dihydroxy benzene isomers at polysorbate modified carbon paste electrode

Pattan-Siddappa Ganesh, Sang-Youn Kim, Savas Kaya and Rajae Salim

Sci Rep, 2022, 12
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Synthesis of Phthalazinones with Amino or Hydrazide Moiety as Corrosion Inhibitors of Low Carbon Steel in 0.5 M H2SO4

Rokaia Safwat Abdullah, Ahmed El Nemr, Sahar S. A. El‐Sakka, Maher A. El‐Hashash and Mohamed H. Soliman

ChemistrySelect, 2021, 6, 10637
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Enhanced Protection of Carbon Steel Against Acid Corrosion: Synergistic Effect of s‐Triazine‐Anilino‐Morpholino‐Pyrazolyl Hybrids Through Electrochemical and Computational Insights

Ihab Shawish, Hassan H. Hammud, Waleed A. Aljamhi, Hany M. Abd El‐Lateef, Nur Hazimah B. Z. Arfan, Malai Haniti S. A. Hamid, Nadeem S. Sheikh, Samha Alayoubi, Mohamed Bououdina, Assem Barakat and Ayman El‐Faham

ChemElectroChem, 2025, 12
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Evaluation of structure-reactivity correlation of efficient corrosion inhibitor ionic liquids for mild steel in acidic medium

Ashish Rathore, Shobhana Sharma, Ankit Sharma and Sushil Kumar Sharma

Journal of Dispersion Science and Technology, 2024, 45, 1107
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Electrochemical and surface investigations of N, S codoped carbon dots as effective corrosion inhibitor for mild steel in acidic solution

Lei Guo, Lei Zhu, Savaş Kaya, Rui Sun, Alessandra Gilda Ritacca, Kai Wang and Jun Chang

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2024, 702, 135062
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Experimental and theoretical study on the corrosion inhibition of mild steel by nonanedioic acid derivative in hydrochloric acid solution

Ahmed A. Al-Amiery, Abu Bakar Mohamad, Abdul Amir H. Kadhum, Lina M. Shaker, Wan Nor Roslam Wan Isahak and Mohd S. Takriff

Sci Rep, 2022, 12
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Synthesis and characterization of pyrazole-acetamide schiff bases as highly effective inhibitors for mild steel in 1 M HCl

W. Ettahiri, G. Al Ati, R. Salim, K. Chkirate, B. Hammouti, R. Achour, Z. Rais, A. Baouid, E.M. Essassi and M. Taleb

Journal of Industrial and Engineering Chemistry, 2024, 140, 545
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Bioinspired Heterocyclic Compounds as Corrosion Inhibitors: A Comprehensive Review

Lipiar K. M. O. Goni, Mohammad A. Jafar Mazumder, M. A. Quraishi and Mohammad Mizanur Rahman

Chemistry An Asian Journal, 2021, 16, 1324
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Computational and experimental studies of the inhibitory effect of imidazole derivatives for the corrosion of copper in an acid medium

Abdallah El Asri, Aaziz Jmiai, Moutie Mohamed Rguiti, Rachid Oukhrib, Khalid Abbiche, Hanane Zejli, Mustapha Hilali, Hassan Bourzi, Lahcen Bazzi and Souad El Issami

Journal of Molecular Liquids, 2022, 345, 117813
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In Silico Approaches for Some Sulfa Drugs as Eco-Friendly Corrosion Inhibitors of Iron in Aqueous Medium

Soukaina Alaoui Mrani, Nadia Arrousse, Rajesh Haldhar, Abdellatif Ait Lahcen, Aziz Amine, Taoufiq Saffaj, Seong-Cheol Kim and Mustapha Taleb

Lubricants, 2022, 10, 43
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Emerging Aspects of Triazole in Organic Synthesis: Exploring its Potential as a Gelator

Rabecca Jenifer Vasanthan, Sheersha Pradhan and Mohan Das Thangamuthu

COS, 2024, 21, 456
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Facile synthesis, corrosion inhibition, adsorption and DFT studies of 2-(4-(methylsulfanyl) phenyl) −4, 5-diphenyl-1H-imidazole for mild steel in acidic environment

Loganathan K T and Natarajan R.

Journal of the Indian Chemical Society, 2024, 101, 101243
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Electrochemical evaluation of Trasar trac 102 as a corrosion inhibitor on API 5L X65 steel and theoretical study

A. Espinoza-Vázquez, L.J. Santiago Cárdenas, R. Galván-Martínez, A. Miralrio, M. Castro, A. Carmona Hernández and R. Orozco-Cruz

Journal of Electroanalytical Chemistry, 2023, 943, 117599
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DFT theoretical analysis and experimental approach combination to understand the toxic dye's adsorption mechanism on the corncob-activated carbon surface

Youssef Miyah, Salma Ssouni, Mohammed Benjelloun, Fatiha Mejbar, Mohamed El-Habacha, Soulaiman Iaich, El Hanafi Arjdal, Anissa Lahrichi and Farid Zerrouq

Journal of Molecular Structure, 2023, 1288, 135742
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Experimental and theoretical investigation of corrosion inhibition effect of two 8-hydroxyquinoline carbonitrile derivatives on mild steel in 1 M HCl solution

M. Oubaaqa, M. Ouakki, M. Rbaa, F. Benhiba, M. Galai, R. Idouhli, M. Maatallah, A. Jarid, I. Warad, B. Lakhrissi, A. Zarrouk and M. Ebn Touhami

Journal of Physics and Chemistry of Solids, 2022, 169, 110866
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Experimental and quantum investigations of novel corrosion inhibitors based triazene derivatives for mild steel

M. H. Mahross, Mahmoud A. Taher, M. A. Mostfa, Kwok Feng Chong and Gomaa A. M. Ali

Journal of Molecular Structure, 2021, 1242, 130831
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Combined electrochemical, DFT/MD-simulation and hybrid machine learning based on ANN-ANFIS models for prediction of doxorubicin drug as corrosion inhibitor for mild steel in 0.5 M H2SO4 solution

Fidelis Ebunta Abeng and Valentine Chikaodili Anadebe

Computational and Theoretical Chemistry, 2023, 1229, 114334
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Synergetic Anticorrosion Mechanism of Main Constituents in Chinese Yam Peel for Copper in Artificial Seawater

Dejin Li, Xiaoqi Zhao, Zining Liu, Hao Liu, Baomin Fan, Biao Yang, Xingwen Zheng, Wenzhuo Li and Huijian Zou

ACS Omega, 2021, 6, 29965
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The investigation of surface corrosion of Fe3C in H2SO4 solution and the role of thiophene as an inhibitor by ReaxFF molecular dynamics

Nahid Farzi, Mohammad-Hosein Hydarifar and Mohammad Ebrahim Izadi

Materials Chemistry and Physics, 2022, 283, 125984
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Gravimetric, electrochemical and theoretical study, and surface analysis of novel epoxy resin as corrosion inhibitor of carbon steel in 0.5 M H2SO4 solution

Said Abbout, Rachid Hsissou, Hamid Erramli, Driss Chebabe, Rajae Salim, Savas Kaya and Najat Hajjaji

Journal of Molecular Structure, 2021, 1245, 131014
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Synthesis, Characterization, Antibacterial, Antifungal and Anticorrosion Activities of 1,2,4-Triazolo[1,5-a]quinazolinone

Walid Ettahiri, Rajae Salim, Mohamed Adardour, Elhachmia Ech-chihbi, Ismaeel Yunusa, Mohammed M. Alanazi, Sanae Lahmidi, Azeddin El Barnossi, Oussama Merzouki, Abdelilah Iraqi Housseini, Zakia Rais, Abdesselam Baouid and Mustapha Taleb

Molecules, 2023, 28, 5340
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Synthesis, characterization, theoretical, and evaluation of eco-friendly phenytoin-based corrosion inhibitors for mild steel

Walid Ettahiri, Abderrazzak El Moutaouakil Ala Allah, Jamila Lazrak, El-Houssaine Safir, Krishna Kumar Yadav, Lamjed Mansour, Jameel H. Al-Tamimi, Zakia Rais, Youssef Ramli and Mustapha Taleb

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2025, 707, 135816
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Amino acid imidazole ionic liquids as green corrosion inhibitors for mild steel in neutral media: Synthesis, electrochemistry, surface analysis and theoretical calculations

Entian Li, Songling Liu, Fang Luo and Pei Yao

Journal of Electroanalytical Chemistry, 2023, 944, 117650
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Excellent corrosion inhibition and lubrication performance of MMT based ionic liquids as ester oil additives

Pengjiao Zu, Yisheng Zhang, Songwei Zhang, Yi Li and Litian Hu

Tribology International, 2024, 194, 109473
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Insights into Corrosion Inhibition Behavior of a 5-Mercapto-1, 2, 4-triazole Derivative for Mild Steel in Hydrochloric Acid Solution: Experimental and DFT Studies

Israa Abd Alkadir Aziz, Iman Adnan Annon, Makarim H. Abdulkareem, Mahdi M. Hanoon, Mohammed H. Alkaabi, Lina M. Shaker, Ahmed A. Alamiery, Wan Nor Roslam Wan Isahak and Mohd S. Takriff

Lubricants, 2021, 9, 122
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1,2,3-triazolyl-linked benzimidazolone derivatives as new eco-friendly corrosion inhibitors for mild steel in 1 M HCl solution: Experimental and computational studies

Walid Ettahiri, Mohamed Adardour, Elhachmia Ech-chihbi, Mohammad Azam, Rajae Salim, Samira Dalbouha, Kim Min, Zakia Rais, Abdesselem Baouid and Mustapha Taleb

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2024, 681, 132727
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Corrosion mitigation of carbon steel using triazole Mannich base derivatives: Correlation of electrochemical studies with quantum chemical calculations

N. Phadke Swathi, Seranthimata Samshuddin, Talal A. Aljohani, Kedila Rasheeda, Vijaya D. P. Alva, Irshad Baig, Marwah Aljohani and Aeshah Hassan Alamri

Arab Journal of Basic and Applied Sciences, 2023, 30, 496
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Isatin Schiff base is an effective corrosion inhibitor for mild steel in hydrochloric acid solution: gravimetrical, electrochemical, and computational investigation

Ahmed A. Al-Amiery, Waleed Khalid Al-Azzawi and Wan Nor Roslam Wan Isahak

Sci Rep, 2022, 12
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Experimental and theoretical examinations of triazole linked saccharin derivatives as organic corrosion inhibitors for mild steel in hydrochloric acid

Tarek A. Yousef, Abdulrahman G. Alhamzani, Mortaga M. Abou-Krisha, C.B. Pradeep Kumar, M.S. Raghu, K. Yogesh Kumar, M.K. Prashanth and Byong-Hun Jeon

Journal of Molecular Structure, 2023, 1275, 134603
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Complex Inhibitor Protection of Some Steels in Hydrochloric Acid Solutions by 1,2,4-Triazole Derivatives

Yaroslav G. Avdeev, Tatyana A. Nenasheva, Andrey Y. Luchkin, Andrey I. Marshakov and Yurii I. Kuznetsov

Materials, 2025, 18, 464
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An effective and smart corrosion inhibitor in acidic environment: Experimental & theoretical studies

Asmae Bouoidina, Rajesh Haldhar, Rajae Salim, Elhachmia Ech-chihbi, Hamza Ichou, Fadoua El-Hajjaji, Seong-Cheol Kim, Brahim El Ibrahimi, Savas Kaya and Mustapha Taleb

Korean J. Chem. Eng., 2023, 40, 235
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Aluminium alloy corrosion prevention in 1M HCl via novel 1,2,3-triazole-aromatic acetamide molecular conjugates: Effect of the substituent and DFT study

Nadjet Rezki, Jiyaul Haque, Ateyatallah Aljuhani, Wan Mohd Norsani Wan Nik, WMKWM Ikhmal, Mumtaz A. Quraishi and Mohamed R Aouad

Journal of Molecular Structure, 2025, 1338, 142168
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Advancement of corrosion inhibitor system through N-heterocyclic compounds: a review

Sheetal, Rashika Batra, Ashish Kumar Singh, Manjeet Singh, Sanjeeve Thakur, Balaram Pani and Savas Kaya

Corrosion Engineering, Science and Technology, 2023, 58, 73
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BMPD-Assisted Enhancement of Corrosion Resistance of Carbon Steel: Experimental and First-Principle DFTB Insights

Omar Id El Mouden, Aisha H. Al-Moubaraki, Maryam Chafiq, Mohamed Bakhouch, Ahmed Batah, Lahcen Bammou, M’hammed Belkhaouda, Abdelkarim Chaouiki and Young Gun Ko

Metals, 2024, 14, 69
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Understanding of remarkable corrosion combating action of N-(benzo[d]thiazol-2-yl)-1-(2-substituted phenyl) methanimines: Electrochemical, surface and computational approach

Sheetal, Ashish Kumar Singh, Manjeet Singh, Sanjeeve Thakur, Balaram Pani, Jyoti Singh, Sanjukta Zamindar and Priyabrata Banerjee

Inorganic Chemistry Communications, 2024, 159, 111736
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Electrochemical and computational investigation of adsorption and corrosion inhibition behaviour of 2-aminobenzohydrazide derivatives at mild steel surface in 15% HCl

Raj Kumar Mehta, Mahendra Yadav and I.B. Obot

Materials Chemistry and Physics, 2022, 290, 126666
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Experimental and DFT theoretical study for understanding the adsorption mechanism of toxic dye onto innovative material Fb-HAp based on fishbone powder

Youssef Miyah, Mohammed Benjelloun, Rajae Salim, Loubna Nahali, Fatiha Mejbar, Anissa Lahrichi, Soulaiman Iaich and Farid Zerrouq

Journal of Molecular Liquids, 2022, 362, 119739
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Electrochemical and theoretical investigations to comprehend the adsorption of new pyrazole derivative on mild steel in 1 M HCl

Rajae Salim, Sara Hajib, Rajesh Haldhar, Nadia Arrousse, Seong-Cheol Kim, Elhachmia Ech-chihbi, Abeer A. AlObaid, Anouar Alami and Mustapha Taleb

Journal of Molecular Structure, 2024, 1299, 137209
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New imidazolium ionic liquids as ecofriendly corrosion inhibitors for mild steel in hydrochloric acid (1 M): Experimental and theoretical approach

Fadoua EL Hajjaji, Rajae Salim, Elhachmia Ech-chihbi, Abderrahim Titi, Mousslim Messali, Savas Kaya, Brahim El Ibrahimi and Mustapha Taleb

Journal of the Taiwan Institute of Chemical Engineers, 2021, 123, 346
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