Corrosion inhibitors: physisorbed or chemisorbed?

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

(2021) Anton Kokalj   CORROSION SCIENCE

DFT study of n-alkyl carboxylic acids on oxidized aluminum surfaces: From standalone molecules to self-assembled-monolayers

(2020) Matic Poberžnik et al.   APPLIED SURFACE SCIENCE

On the alleged importance of the molecular electron-donating ability and the HOMO–LUMO gap in corrosion inhibition studies

(2020) Anton Kokalj   CORROSION SCIENCE

Implausibility of bidentate bonding of the silanol headgroup to oxidized aluminum surfaces

(2019) Matic Poberžnik et al.   APPLIED SURFACE SCIENCE

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

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

MUSIC Speciation of γ-Al2O3 at the Solid Liquid Interface: How DFT Calculations Can Help with Amorphous and Poorly Crystalline Materials

(2019) Manuel Corral Valero et al.   LANGMUIR

Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces

(2018) Matic Poberžnik et al.   Journal of Physical Chemistry C

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

(2017) Giuseppe Fisicaro et al.   Journal of Chemical Theory and Computation

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

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

Experimental and Quantum Chemical Studies on Corrosion Inhibition Effect of Synthesized Organic Compounds on N80 Steel in Hydrochloric Acid

(2013) Sumit Kumar et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Inhibition of mild steel corrosion by Rabeprazole sulfide

(2012) M.K. Pavithra et al.   CORROSION SCIENCE

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Molecular Dynamics Study of the AlOOH Boehmite/Water Interface: Role of Steps in Interfacial Grotthus Proton Transfers

(2012) A. Motta et al.   Journal of Physical Chemistry C

Correlation between the molecular structure and the inhibiting effect of some benzimidazole derivatives

(2012) P.M. Niamien et al.   MATERIALS CHEMISTRY AND PHYSICS

Chemistry of the interaction between azole type corrosion inhibitor molecules and metal surfaces

(2012) Nataša Kovačević et al.   MATERIALS CHEMISTRY AND PHYSICS

On the HSAB based estimate of charge transfer between adsorbates and metal surfaces

(2011) Anton Kokalj   CHEMICAL PHYSICS

Triazole, Benzotriazole, and Naphthotriazole as Copper Corrosion Inhibitors: I. Molecular Electronic and Adsorption Properties

(2011) Anton Kokalj et al.   CHEMPHYSCHEM

Inhibition effect of some benzylidenes on mild steel in 1 M HCl: An experimental and theoretical correlation

(2011) Dileep Kumar Yadav et al.   CORROSION SCIENCE

An investigation of three novel nonionic surfactants as corrosion inhibitor for carbon steel in 0.5M H2SO4

(2011) M.A. Hegazy et al.   CORROSION SCIENCE

Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1M HCl

(2011) Ahmed Y. Musa et al.   CORROSION SCIENCE

Anticorrosion Potential of 2-Mesityl-1H-imidazo[4,5-f][1,10]phenanthroline on Mild Steel in Sulfuric Acid Solution: Experimental and Theoretical Study

(2011) I. B. Obot et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

(2011) Raphael F. Ribeiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

DFT study of gas-phase adsorption of benzotriazole on Cu(111), Cu(100), Cu(110), and low coordinated defects thereon

(2011) Sebastijan Peljhan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Inhibition of mild steel corrosion in acid solution by Pheniramine drug: Experimental and theoretical study

(2010) Ishtiaque Ahamad et al.   CORROSION SCIENCE

Experimental and theoretical study on the inhibition performance of triazole compounds for mild steel corrosion

(2010) Ahmed Y. Musa et al.   CORROSION SCIENCE

Interaction of 12-aminododecanoic acid with a carbon steel surface: Towards the development of ‘green’ corrosion inhibitors

(2010) Saad Ghareba et al.   CORROSION SCIENCE

Complex Molecules on a Flat Metal Surface: Large Distortions Induced by Chemisorption Can Make Physisorption Energetically More Favorable

(2010) Xingqiang Shi et al.   Journal of Physical Chemistry Letters

What Determines the Inhibition Effectiveness of ATA, BTAH, and BTAOH Corrosion Inhibitors on Copper?

(2010) Anton Kokalj et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density Functional Theory Study of ATA, BTAH, and BTAOH as Copper Corrosion Inhibitors: Adsorption onto Cu(111) from Gas Phase

(2010) Anton Kokalj et al.   LANGMUIR

Experimental and quantum chemical characterization of the adsorption of some Schiff base compounds of phthaloyl thiocarbohydrazide on the mild steel in acid solutions

(2010) I. Ahamad et al.   MATERIALS CHEMISTRY AND PHYSICS

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

Spondias mombin L. as a green corrosion inhibitor for aluminium in sulphuric acid: Correlation between inhibitive effect and electronic properties of extracts major constituents using density functional theory

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

Enhanced corrosion resistance of carbon steel in normal sulfuric acid medium by some macrocyclic polyether compounds containing a 1,3,4-thiadiazole moiety: AC impedance and computational studies

(2009) F. Bentiss et al.   CORROSION SCIENCE

Quantum chemical studies on corrosion inhibition of some lactones on mild steel in acid media

(2009) E. Jamalizadeh et al.   CORROSION SCIENCE

Adsorption properties and inhibition of mild steel corrosion in sulphuric acid solution by ketoconazole: Experimental and theoretical investigation

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

Experimental and theoretical calculations on corrosion inhibition of steel in 1M H2SO4 by crown type polyethers

(2009) Rovshan Hasanov et al.   CORROSION SCIENCE

Adsorption of Chlorine on Cu(111): A Density-Functional Theory Study

(2009) Sebastijan Peljhan et al.   Journal of Physical Chemistry C

Localized corrosion (pitting): A model of passivity breakdown including the role of the oxide layer nanostructure

(2008) P. Marcus et al.   CORROSION SCIENCE

Covalent radii revisited

(2008) Beatriz Cordero et al.   DALTON TRANSACTIONS

Molecular simulation, quantum chemical calculations and electrochemical studies for inhibition of mild steel by triazoles

(2008) K.F. Khaled   ELECTROCHIMICA ACTA

Corrosion inhibition of carbon steel in hydrochloric acid by furan derivatives

(2008) E. Machnikova et al.   ELECTROCHIMICA ACTA

Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

(2008) Vyacheslav S. Bryantsev et al.   JOURNAL OF PHYSICAL CHEMISTRY B