Computational Modeling: Theoretical Predictive Tools for Designing of Potential Organic Corrosion Inhibitors

Trifunctional epoxy polymer as corrosion inhibition material for carbon steel in 1.0 M HCl: MD simulations, DFT and complexation computations

(2020) Rachid Hsissou et al.   INORGANIC CHEMISTRY COMMUNICATIONS

Evaluation of corrosion inhibition performance of phosphorus polymer for carbon steel in [1 M] HCl: Computational studies (DFT, MC and MD simulations)

(2020) Rachid Hsissou et al.   Journal of Materials Research and Technology-JMR&T

Inhibitory effect of 2-Nitroacridone on corrosion of low carbon steel in 1 M HCl solution: An experimental and theoretical approach

(2020) Jeenat Aslam et al.   Journal of Materials Research and Technology-JMR&T

Furfural Analogs as Sustainable Corrosion Inhibitors—Predictive Efficiency Using DFT and Monte Carlo Simulations on the Cu(111), Fe(110), Al(111) and Sn(111) Surfaces in Acid Media

(2020) Hassan Bourzi et al.   Sustainability

Amino acids as copper corrosion inhibitors: A density functional theory approach

(2020) Dharmendr Kumar et al.   APPLIED SURFACE SCIENCE

Development and potential performance of prepolymer in corrosion inhibition for carbon steel in 1.0 M HCl: Outlooks from experimental and computational investigations

(2020) Rachid Hsissou et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Anti-corrosion performance of 8-hydroxyquinoline derivatives for mild steel in acidic medium: Gravimetric, electrochemical, DFT and molecular dynamics simulation investigations

(2020) Dhaybia Douche et al.   JOURNAL OF MOLECULAR LIQUIDS

Syntheses of novel 1, 5‐Benzodiazepine derivatives: crystal structures, spectroscopic characterizations, Hirshfeld surface analyses, molecular docking studies, DFT calculations, corrosion inhibition anticipation and antibacterial activities

(2020) Lhoussaine El Ghayati et al.   JOURNAL OF HETEROCYCLIC CHEMISTRY

Investigation on corrosion protection behavior and adsorption of carbohydrazide-pyrazole compounds on mild steel in 15% HCl solution: Electrochemical and computational approach

(2020) Priya Kumari Paul et al.   JOURNAL OF MOLECULAR LIQUIDS

Syntheses, crystal structures, spectroscopic characterizations, DFT calculations, hirshfeld surface analyses and monte carlo simulations of novel long-chain alkyl-substituted 1,4-benzothiazine derivatives

(2020) Brahim Hni et al.   JOURNAL OF MOLECULAR STRUCTURE

Computational simulation and statistical analysis on the relationship between corrosion inhibition efficiency and molecular structure of some hydrazine derivatives in phosphoric acid on mild steel surface

(2019) M.E. Belghiti et al.   APPLIED SURFACE SCIENCE

Novel derivative epoxy resin TGETET as a corrosion inhibition of E24 carbon steel in 1.0 M HCl solution. Experimental and computational (DFT and MD simulations) methods

(2019) Rachid Hsissou et al.   JOURNAL OF MOLECULAR LIQUIDS

Synthetic, spectroscopic characterization, empirical and theoretical investigations on the corrosion inhibition characteristics of mild steel in molar hydrochloric acid by three novel 8-hydroxyquinoline derivatives

(2019) M. Rbaa et al.   IONICS

Anticorrosive property of heterocyclic based epoxy resins on carbon steel corrosion in acidic medium: Electrochemical, surface morphology, DFT and Monte Carlo simulation studies

(2019) O. Dagdag et al.   JOURNAL OF MOLECULAR LIQUIDS

Exploring the potential role of pyrazoline derivatives in corrosion inhibition of mild steel in hydrochloric acid solution: Insights from experimental and computational studies

(2019) Hassane Lgaz et al.   CONSTRUCTION AND BUILDING MATERIALS

Molecular dynamics and Monte Carlo simulations as powerful tools for study of interfacial adsorption behavior of corrosion inhibitors in aqueous phase: A review

(2018) Chandrabhan Verma et al.   JOURNAL OF MOLECULAR LIQUIDS

Substituents effect on corrosion inhibition performance of organic compounds in aggressive ionic solutions: A review

(2018) Chandrabhan Verma et al.   JOURNAL OF MOLECULAR LIQUIDS

Organic corrosion inhibitors for industrial cleaning of ferrous and non-ferrous metals in acidic solutions: A review

(2018) Madhusudan Goyal et al.   JOURNAL OF MOLECULAR LIQUIDS

Pyridazinium-based ionic liquids as novel and green corrosion inhibitors of carbon steel in acid medium: Electrochemical and molecular dynamics simulation studies

(2018) F. El-Hajjaji et al.   JOURNAL OF MOLECULAR LIQUIDS

An overview on plant extracts as environmental sustainable and green corrosion inhibitors for metals and alloys in aggressive corrosive media

(2018) Chandrabhan Verma et al.   JOURNAL OF MOLECULAR LIQUIDS

Experimental, DFT and molecular dynamics simulation on the inhibition performance of the DGDCBA epoxy polymer against the corrosion of the E24 carbon steel in 1.0 M HCl solution

(2018) Rachid Hsissou et al.   JOURNAL OF MOLECULAR STRUCTURE

Aqueous phase environmental friendly organic corrosion inhibitors derived from one step multicomponent reactions: A review

(2018) Chandrabhan Verma et al.   JOURNAL OF MOLECULAR LIQUIDS

Investigation and comparative study of the quantum molecular descriptors derived from the theoretical modeling and Monte Carlo simulation of two new macromolecular polyepoxide architectures TGEEBA and HGEMDA

(2018) R. Hsissou et al.   JOURNAL OF KING SAUD UNIVERSITY SCIENCE

Toward understanding the anticorrosive mechanism of some thiourea derivatives for carbon steel corrosion: A combined DFT and molecular dynamics investigation

(2017) Lei Guo et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Corrosion inhibitors for ferrous and non-ferrous metals and alloys in ionic sodium chloride solutions: A review

(2017) Chandrabhan Verma et al.   JOURNAL OF MOLECULAR LIQUIDS

Ionic liquids as green and sustainable corrosion inhibitors for metals and alloys: An overview

(2017) Chandrabhan Verma et al.   JOURNAL OF MOLECULAR LIQUIDS

Correlated experimental and theoretical study on inhibition behavior of novel quinoline derivatives for the corrosion of mild steel in hydrochloric acid solution

(2017) Hassane Lgaz et al.   JOURNAL OF MOLECULAR LIQUIDS

A review of surfactants as corrosion inhibitors and associated modeling

(2017) Yakun Zhu et al.   PROGRESS IN MATERIALS SCIENCE

Corrosion inhibition of mild steel in 1M HCl by D-glucose derivatives of dihydropyrido [2,3-d:6,5-d′] dipyrimidine-2, 4, 6, 8(1H,3H, 5H,7H)-tetraone

(2017) Chandrabhan Verma et al.   Scientific Reports

Application of carbohydrate polymers as corrosion inhibitors for metal substrates in different media: A review

(2016) Saviour A. Umoren et al.   CARBOHYDRATE POLYMERS

Plant extracts as “green” corrosion inhibitors for steel in sulphuric acid

(2016) Shi Mo et al.   CHEMICAL PAPERS

The inhibition performance of long-chain alkyl-substituted benzimidazole derivatives for corrosion of mild steel in HCl

(2016) Dongqin Zhang et al.   CORROSION SCIENCE

Adsorption Behavior of Glucosamine-Based, Pyrimidine-Fused Heterocycles as Green Corrosion Inhibitors for Mild Steel: Experimental and Theoretical Studies

(2016) Chandrabhan Verma et al.   Journal of Physical Chemistry C

Density Functional Theory (DFT) modeling and Monte Carlo simulation assessment of inhibition performance of some carbohydrazide Schiff bases for steel corrosion

(2016) I.B. Obot et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Novel Schiff-base molecules as efficient corrosion inhibitors for mild steel surface in 1 M HCl medium: experimental and theoretical approach

(2016) Sourav Kr. Saha et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Experimental and theoretical studies on inhibition of mild steel corrosion by some synthesized polyurethane tri-block co-polymers

(2016) Sudershan Kumar et al.   Scientific Reports

Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview

(2015) I.B. Obot et al.   CORROSION SCIENCE

Corrosion inhibition of mild steel by two new S-heterocyclic compounds in 1 M HCl: Experimental and computational study

(2015) Djamel Daoud et al.   CORROSION SCIENCE

Synthesis and application of new acetohydrazide derivatives as a corrosion inhibition of mild steel in acidic medium: Insight from electrochemical and theoretical studies

(2015) M. Yadav et al.   JOURNAL OF MOLECULAR LIQUIDS

2-Amino-5-nitro-4,6-diarylcyclohex-1-ene-1,3,3-tricarbonitriles as new and effective corrosion inhibitors for mild steel in 1M HCl: Experimental and theoretical studies

(2015) Chandrabhan Verma et al.   JOURNAL OF MOLECULAR LIQUIDS

Adsorption and corrosion inhibition effect of Schiff base molecules on the mild steel surface in 1 M HCl medium: a combined experimental and theoretical approach

(2015) Sourav Kr. Saha et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polymeric Corrosion Inhibitors for Iron and Its Alloys: A Review

(2014) A. Ali Fathima Sabirneeza et al.   CHEMICAL ENGINEERING COMMUNICATIONS

Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives

(2014) I.B. Obot et al.   CORROSION SCIENCE

Application of corrosion inhibitors for steels in acidic media for the oil and gas industry: A review

(2014) Matjaž Finšgar et al.   CORROSION SCIENCE

Towards chromate-free corrosion inhibitors: structure–property models for organic alternatives

(2014) D. A. Winkler et al.   GREEN CHEMISTRY

Comparative theoretical study on the corrosion inhibition properties of benzoxazole and benzothiazole

(2013) L. Guo et al.   RESEARCH ON CHEMICAL INTERMEDIATES

Experimental, quantum chemical calculations, and molecular dynamic simulations insight into the corrosion inhibition properties of 2-(6-methylpyridin-2-yl)oxazolo[5,4-f][1,10]phenanthroline on mild steel

(2012) I. B. Obot et al.   RESEARCH ON CHEMICAL INTERMEDIATES

Monitoring corrosion and corrosion control of iron in HCl by non-ionic surfactants of the TRITON-X series – Part III. Immersion time effects and theoretical studies

(2011) Mohammed A. Amin et al.   CORROSION SCIENCE

Theoretical investigation of corrosion inhibition effect of imidazole and its derivatives on mild steel using cluster model

(2011) Mehdi Mousavi et al.   CORROSION SCIENCE

Inhibition of the corrosion of steel in hydrochloric acid solution by some organic molecules containing the methylthiophenyl moiety

(2011) S.E. Nataraja et al.   CORROSION SCIENCE

Drugs: A review of promising novel corrosion inhibitors

(2011) Gökhan Gece   CORROSION SCIENCE

Experimental and theoretical studies for corrosion inhibition of carbon steel by imidazoline derivative in 5% NaCl saturated Ca(OH)2 solution

(2011) Lijuan Feng et al.   ELECTROCHIMICA ACTA

DFT Study of Interaction of Azoles with Cu(111) and Al(111) Surfaces: Role of Azole Nitrogen Atoms and Dipole–Dipole Interactions

(2011) Nataša Kovačević et al.   Journal of Physical Chemistry C

Molecular dynamics and quantum chemical calculation studies on 4,4-dimethyl-3-thiosemicarbazide as corrosion inhibitor in 2.5M H2SO4

(2011) Ahmed Y. Musa et al.   MATERIALS CHEMISTRY AND PHYSICS

A theoretical study on the inhibition efficiencies of some quinoxalines as corrosion inhibitors of copper in nitric acid

(2011) Abdelkader Zarrouk et al.   Journal of Saudi Chemical Society

Solving corrosion problems in biofuels industry

(2010) E. Torsner   CORROSION ENGINEERING SCIENCE AND TECHNOLOGY

The role of structural chemistry in the inhibitive performance of some aminopyrimidines on the corrosion of steel

(2010) M.S. Masoud et al.   CORROSION SCIENCE

A theoretical study on the inhibition efficiencies of some amino acids as corrosion inhibitors of nickel

(2010) Gökhan Gece et al.   CORROSION SCIENCE

Adsorption and inhibitive properties of some new Mannich bases of Isatin derivatives on corrosion of mild steel in acidic media

(2010) Ishtiaque Ahamad et al.   CORROSION SCIENCE

QSAR of lauric hydrazide and its salts as corrosion inhibitors by using the quantum chemical and topological descriptors

(2010) El Sayed H. El Ashry et al.   CORROSION SCIENCE

Theoretical evaluation of corrosion inhibition performance of imidazoline compounds with different hydrophilic groups

(2010) Jun Zhang et al.   CORROSION SCIENCE

Corrosion and corrosion control of mild steel in concentrated H2SO4 solutions by a newly synthesized glycine derivative

(2010) Mohammed A. Amin et al.   CORROSION SCIENCE

An investigation of benzimidazole derivative as corrosion inhibitor for mild steel in different concentration HCl solutions

(2010) Xiumei Wang et al.   CORROSION SCIENCE

Studies of iron corrosion inhibition using chemical, electrochemical and computer simulation techniques

(2010) K.F. Khaled   ELECTROCHIMICA ACTA

Adsorption and Quantum Chemical Studies on the Inhibition Potentials of Some Thiosemicarbazides for the Corrosion of Mild Steel in Acidic Medium

(2010) Eno E. Ebenso et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Electrochemical and quantum chemical calculations on 4,4-dimethyloxazolidine-2-thione as inhibitor for mild steel corrosion in hydrochloric acid

(2010) Ahmed Y. Musa et al.   JOURNAL OF MOLECULAR STRUCTURE

Adsorption behavior and corrosion inhibitive potential of xanthene on mild steel/sulphuric acid interface

(2010) N.O. Obi-Egbedi et al.   Arabian Journal of Chemistry

Experimental, Monte Carlo and molecular dynamics simulations to investigate corrosion inhibition of mild steel in hydrochloric acid solutions

(2010) K.F. Khaled et al.   Arabian Journal of Chemistry

Density functional study of the corrosion inhibition properties of 1,2,4-triazole and its amino derivatives

(2009) A. Lesar et al.   CHEMICAL PHYSICS LETTERS

Quantum chemical study of some cyclic nitrogen compounds as corrosion inhibitors of steel in NaCl media

(2009) Gökhan Gece et al.   CORROSION SCIENCE

2,3-Diphenylbenzoquinoxaline: A new corrosion inhibitor for mild steel in sulphuric acid

(2009) I.B. Obot et al.   CORROSION SCIENCE

Adsorption and inhibition effect of 6-benzylaminopurine on cold rolled steel in 1.0M HCl

(2009) Xianghong Li et al.   ELECTROCHIMICA ACTA