A new insight into corrosion inhibition mechanism of the corrosion inhibitors: review on DFT and MD simulation

Corrosion inhibition abilities of phytochemicals: a combined computational studies

(2022) Rajesh Haldhar et al.   JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY

Pistacia lentiscus extract as a green inhibitor for copper corrosion in 0.5 M of H2SO4: electrochemical characterization and theoretical investigations

(2022) K. Dahmani et al.   JOURNAL OF APPLIED ELECTROCHEMISTRY

Corrosion inhibition performance of 2-ethyl phenyl-2, 5-dithiohydrazodicarbonamide on Fe (110)/Cu (111) in acidic/alkaline solutions: Synthesis, experimental, theoretical, and molecular dynamic studies

(2022) Mothana Ghazi Kadhim AlFalah et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

Theoretical evaluation of spirocyclic compounds as green corrosion inhibitors for carbon steel

(2022) Parviz Nourpour et al.   THIN SOLID FILMS

S-Thiazine as effective inhibitor of mild steel corrosion in HCl solution: Synthesis, experimental, theoretical and surface assessment

(2021) M. Galai et al.   COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS

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

(2021) Anton Kokalj   CORROSION SCIENCE

Electropolymerized durable coatings deposited onto Pt-electrode as corrosion inhibitor for mild steel

(2021) Ghada M. Abd El-Hafeez et al.   JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY

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

(2021) Dakeshwar Kumar Verma et al.   JOURNAL OF MOLECULAR STRUCTURE

Computational Tribochemistry: A Review from Classical and Quantum Mechanics Studies

(2021) Huong T. T. Ta et al.   Journal of Physical Chemistry C

Capturing the synergistic effects between corrosion inhibitor molecules using density functional theory and ReaxFF simulations - A case for benzyl azide and butyn-1-ol on Cu surface

(2021) Dharmendr Kumar et al.   CORROSION SCIENCE

Corrosion inhibition of copper in sulfuric acid via environmentally friendly inhibitor (Myrtus Communis): Combining experimental and theoretical methods

(2021) K. Dahmani et al.   JOURNAL OF MOLECULAR LIQUIDS

Corrosion inhibitors: physisorbed or chemisorbed?

(2021) Anton Kokalj   CORROSION SCIENCE

A Comparative Study of Green Inhibitors for Galvanized Steel in Aqueous Solutions

(2020) Vesna Alar et al.   Metals

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

(2020) Dharmendr Kumar et al.   CORROSION SCIENCE

Investigation on the interfacial behavior of polyorganic inhibitors on a metal surface by DFT study and MD simulation

(2020) Anmin Liu et al.   APPLIED SURFACE SCIENCE

Synthesis and anticorrosive properties of epoxy polymer for CS in [1 M] HCl solution: Electrochemical, AFM, DFT and MD simulations

(2020) Rachid Hsissou et al.   CONSTRUCTION AND BUILDING MATERIALS

Determining Gibbs energies of adsorption from corrosion inhibition efficiencies: Is it a reliable approach?

(2019) Monika S. Walczak et al.   CORROSION SCIENCE

A critical review on the recent studies on plant biomaterials as corrosion inhibitors for industrial metals

(2019) Saviour A. Umoren et al.   JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY

Synthesis and construction of a highly potent hybrid organic/inorganic anti-corrosive pigment for effective corrosion control of mild steel in simulated seawater

(2019) Sadegh Ralkhal et al.   CONSTRUCTION AND BUILDING MATERIALS

Synthesis of impregnated Na+-montmorillonite as an eco-friendly inhibitive carrier and its subsequent protective effect on silane coated mild steel

(2019) Mazdak Izadi et al.   PROGRESS IN ORGANIC COATINGS

DFT computations and molecular dynamics investigations on conformers of some pyrazinamide derivatives as corrosion inhibitors for aluminum

(2019) Nesrine Ammouchi et al.   JOURNAL OF MOLECULAR LIQUIDS

Recent developments in the volatile corrosion inhibitor (VCI) coatings for metal: a review

(2018) Sukanya Gangopadhyay et al.   Journal of Coatings Technology and Research

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

Computational, Monte Carlo simulation and experimental studies of some arylazotriazoles (AATR) and their copper complexes in corrosion inhibition process

(2018) Loutfy H. Madkour 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

Evaluation of protective coatings for offshore applications. Corrosion and tribocorrosion behavior in synthetic seawater

(2018) A. López-Ortega et al.   SURFACE & COATINGS TECHNOLOGY

Effect of Electron Donating Functional Groups on Corrosion Inhibition of J55 Steel in a Sweet Corrosive Environment: Experimental, Density Functional Theory, and Molecular Dynamic Simulation

(2018) Ambrish Singh et al.   Materials

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

Aminoazobenzene and diaminoazobenzene functionalized graphene oxides as novel class of corrosion inhibitors for mild steel: Experimental and DFT studies

(2017) Rajeev Kumar Gupta et al.   MATERIALS CHEMISTRY AND PHYSICS

Fundamentals and advances in magnesium alloy corrosion

(2017) M. Esmaily et al.   PROGRESS IN MATERIALS SCIENCE

Corrosion inhibition, adsorption and thermodynamic properties of poly(vinyl alcohol-cysteine) in molar HCl

(2017) Ali Fathima Sabirneeza Abdul Rahiman et al.   Arabian Journal of Chemistry

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

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

A comparative density functional theory and molecular dynamics simulation studies of the corrosion inhibitory action of two novel N-heterocyclic organic compounds along with a few others over steel surface

(2016) Sourav Kr. Saha et al.   JOURNAL OF MOLECULAR LIQUIDS

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

Theoretical evaluation of some benzotriazole and phospono derivatives as aluminum corrosion inhibitors: DFT and molecular dynamics simulation approaches

(2016) Savaş Kaya et al.   RSC Advances

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations

(2015) Changming Fang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrochemical and quantum chemical studies of 2-amino-4-methyl-thiazole as corrosion inhibitor for mild steel in HCl solution

(2014) Ayşe Ongun Yüce et al.   CORROSION SCIENCE

Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives

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

Experimental, thermodynamic and quantum chemical studies on adsorption and corrosion inhibition performance of synthesized pyridine derivatives on N80 steel in HCl solution

(2014) Mahendra Yadav et al.   SURFACE AND INTERFACE ANALYSIS

Corrosion inhibition of carbon steel immersed in a 1M HCl solution using benzothiazole derivatives

(2014) Hojat Jafari et al.   Arabian Journal of Chemistry

Reactive Dynamics Simulation of Monolayer and Multilayer Adsorption of Glycine on Cu(110)

(2013) Susanna Monti et al.   Journal of Physical Chemistry C

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

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

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

(2011) Mehdi Mousavi et al.   CORROSION SCIENCE

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

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

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

(2010) Gökhan Gece et al.   CORROSION SCIENCE

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

(2010) Jun Zhang 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

Computational and electrochemical investigation for corrosion inhibition of nickel in molar nitric acid by piperidines

(2008) K. F. Khaled et al.   JOURNAL OF APPLIED ELECTROCHEMISTRY