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

Study Of Mercaptobenzimidazoles As Inhibitors For Copper Corrosion: Down to the Molecular Scale

(2021) Shova Neupane et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Model Study of Penetration of Cl− Ions from Solution into Organic Self-Assembled-Monolayer on Metal Substrate: Trends and Modeling Aspects

(2021) Anton Kokalj et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

DFT study of aqueous-phase adsorption of cysteine and penicillamine on Fe(110): role of bond-breaking upon adsorption

(2020) Anton Kokalj et al.   APPLIED SURFACE SCIENCE

Disintegration of Surfactant Micelles at Metal–Water Interfaces Promotes Their Strong Adsorption

(2020) Himanshu Singh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Elucidating Structure–Property Relationships in Aluminum Alloy Corrosion Inhibitors by Machine Learning

(2020) Tiago L. P. Galvão et al.   Journal of Physical Chemistry C

Electrolyte Reactivity in the Double Layer in Mg Batteries: An Interface Potential-Dependent DFT Study

(2020) Anja Kopač Lautar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adsorption and thermal stability of 2-mercaptobenzothiazole corrosion inhibitor on metallic and pre-oxidized Cu(1 1 1) model surfaces

(2020) Xiaocui Wu et al.   APPLIED SURFACE SCIENCE

Experimental and computational study of penicillamine drug and cysteine as water-soluble green corrosion inhibitors of mild steel

(2020) Razieh Farahati et al.   PROGRESS IN ORGANIC COATINGS

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

(2020) Dharmendr Kumar et al.   APPLIED SURFACE SCIENCE

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

(2020) Dharmendr Kumar et al.   CORROSION SCIENCE

Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist?

(2020) Anton Kokalj et al.   CORROSION SCIENCE

A Quantitatively Accurate Theory to Predict Adsorbed Configurations of Asymmetric Surfactant Molecules on Polar Surfaces

(2020) Xueying Ko et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

DFT studies of 2-mercaptobenzothiazole and 2-mercaptobenzimidazole as corrosion inhibitors for copper

(2020) Eléa Vernack et al.   CORROSION 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

DFT investigation of 2-mercaptobenzothiazole adsorption on model oxidized copper surfaces and relationship with corrosion inhibition

(2020) Fatah Chiter et al.   APPLIED SURFACE SCIENCE

Synergistic effect of 2-mercaptobenzimidazole and octylphosphonic acid as corrosion inhibitors for copper and aluminium – An electrochemical, XPS, FTIR and DFT study

(2020) Dževad K. Kozlica et al.   CORROSION SCIENCE

New insights into adsorption bonding of imidazole: a viable C2–H bond cleavage on copper surfaces

(2019) Anton Kokalj et al.   APPLIED SURFACE SCIENCE

Adsorption Behavior of Organic Molecules: A Study of Benzotriazole on Cu(111) with Spectroscopic and Theoretical Methods

(2019) Chiara Gattinoni et al.   LANGMUIR

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

(2019) Matic Poberžnik et al.   APPLIED SURFACE SCIENCE

Density Functional Theory: An Essential Partner in the Integrated Computational Materials Engineering Approach to Corrosion

(2019) Huibin Ke et al.   CORROSION

On derivatives of the energy with respect to total electron number and orbital occupation numbers. A critique of Janak's theorem

(2019) E. J. Baerends   MOLECULAR PHYSICS

Data Science Based Mg Corrosion Engineering

(2019) Tim Würger et al.   Frontiers in Materials

Simulating Surfactant–Iron Oxide Interfaces: From Density Functional Theory to Molecular Dynamics

(2019) Carlos Ayestarán Latorre et al.   JOURNAL OF PHYSICAL CHEMISTRY B

In silico Screening of Modulators of Magnesium Dissolution

(2019) Christian Feiler et al.   CORROSION SCIENCE

A Quantitatively Accurate Theory To Predict Adsorbed Configurations of Linear Surfactants on Polar Surfaces

(2019) Sumit Sharma et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Machine Learning-Based QSAR Model for Benzimidazole Derivatives as Corrosion Inhibitors by Incorporating Comprehensive Feature Selection

(2019) Youquan Liu et al.   Interdisciplinary Sciences-Computational Life Sciences

DFT study of imidazoles adsorption on the grain boundary of Cu (100) surface

(2018) Hongbo Wang et al.   CORROSION SCIENCE

Adsorption Free Energies of Imidazolinium-Type Surfactants in Infinite Dilution and in Micellar State on Gold Surface

(2018) Yathish Kurapati et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces

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

Definition of the mole (IUPAC Recommendation 2017)

(2018) Roberto Marquardt et al.   PURE AND APPLIED CHEMISTRY

DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: II. Lateral Interactions and Thermodynamic Stability

(2018) Dunja Gustinčič et al.   Metals

DFT Study of Azole Corrosion Inhibitors on Cu2O Model of Oxidized Copper Surfaces: I. Molecule–Surface and Cl–Surface Bonding

(2018) Dunja Gustinčič et al.   Metals

Adsorption Behavior of Organic Corrosion Inhibitors on Metal Surfaces—Some New Insights from Molecular Simulations

(2018) Sumit Sharma et al.   CORROSION

Adsorption and Self-Assembly of Surfactants on Metal–Water Interfaces

(2017) Xueying Ko et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Corrosion inhibition of copper in aqueous chloride solution by 1H-1,2,3-triazole and 1,2,4-triazole and their combinations: electrochemical, Raman and theoretical studies

(2017) Stanley Udochukwu Ofoegbu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Toward understanding the adsorption mechanism of large size organic corrosion inhibitors on an Fe(110) surface using the DFTB method

(2017) Lei Guo et al.   RSC Advances

Predicting the Performance of Organic Corrosion Inhibitors

(2017) David Winkler   Metals

Using high throughput experimental data and in silico models to discover alternatives to toxic chromate corrosion inhibitors

(2016) D.A. Winkler et al.   CORROSION SCIENCE

Quantitative structure-activity relationship model for prediction study of corrosion inhibition efficiency using two-stage sparse multiple linear regression

(2016) Abdo Mohammed Al-Fakih et al.   JOURNAL OF CHEMOMETRICS

DFT Modeling of Corrosion Inhibition by Organic Molecules: Carboxylates as Inhibitors of Aluminum Corrosion

(2016) D. Costa et al.   Journal of Physical Chemistry C

Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study

(2016) Savaş Kaya et al.   Journal of the Taiwan Institute of Chemical Engineers

Experimental and theoretical investigation on corrosion inhibition of AA5052 aluminium alloy by l-cysteine in alkaline solution

(2016) Dapeng Wang et al.   MATERIALS CHEMISTRY AND PHYSICS

Synergistic inhibition of carbon steel corrosion in 0.5 M HCl solution by indigo carmine and some cationic organic compounds: experimental and theoretical studies

(2016) Z. Zhang et al.   RSC Advances

A Mechanistic Explanation of the Peculiar Amphiphobic Properties of Hybrid Organic–Inorganic Coatings by Combining XPS Characterization and DFT Modeling

(2015) Alessandro Motta et al.   ACS Applied Materials & Interfaces

Synergistic inhibition behavior between indigo carmine and cetyl trimethyl ammonium bromide on carbon steel corroded in a 0.5 M HCl solution

(2015) Zhe Zhang et al.   APPLIED SURFACE SCIENCE

Electrochemical and DFT studies of quinoline derivatives on corrosion inhibition of AA5052 aluminium alloy in NaCl solution

(2015) Dapeng Wang et al.   APPLIED SURFACE SCIENCE

Too many digits: the presentation of numerical data: Table 1

(2015) T J Cole   ARCHIVES OF DISEASE IN CHILDHOOD

The discussion of descriptors for the QSAR model and molecular dynamics simulation of benzimidazole derivatives as corrosion inhibitors

(2015) Lu Li et al.   CORROSION SCIENCE

Self-assembled monolayers formed by ammonium pyrrolidine dithiocarbamate on copper surfaces in sodium chloride solution

(2015) X.H. Zhang et al.   CORROSION SCIENCE

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

The roles of mercapto, benzene, and methyl groups in the corrosion inhibition of imidazoles on copper: II. Inhibitor–copper bonding

(2015) Nataša Kovačević et al.   CORROSION SCIENCE

Inhibition of the corrosion of carbon steel in HCl solution by methionine and its derivatives

(2015) Zhe Zhang et al.   CORROSION SCIENCE

Ab initio modeling of the bonding of benzotriazole corrosion inhibitor to reduced and oxidized copper surfaces

(2015) Anton Kokalj   FARADAY DISCUSSIONS

Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole

(2015) Chiara Gattinoni et al.   FARADAY DISCUSSIONS

Multiphysics modelling, quantum chemistry and risk analysis for corrosion inhibitor design and lifetime prediction

(2015) C. D. Taylor et al.   FARADAY DISCUSSIONS

Density Functional Theory Study of Adsorption of Benzotriazole on Cu2O Surfaces

(2015) Anton Kokalj et al.   Journal of Physical Chemistry C

Molecular Dynamics Simulations of Adsorption of Amino Acid Side Chain Analogues and a Titanium Binding Peptide on the TiO2 (100) Surface

(2015) Erik G. Brandt et al.   Journal of Physical Chemistry C

Experimental Investigation and Modeling of the Performance of Pure and Mixed Surfactant Inhibitors: Aggregation, Adsorption, and Corrosion Inhibition on Steel Pipe in Aqueous Phase

(2015) Yakun Zhu et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

DFT studies of the bonding mechanism of 8-hydroxyquinoline and derivatives on the (111) aluminum surface

(2015) Fatah Chiter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A DFT study of adsorption of imidazole, triazole, and tetrazole on oxidized copper surfaces: Cu2O(111) and Cu2O(111)-w/o-CuCUS

(2015) Dunja Gustinčič et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Far infrared spectra of solid state l-serine, l-threonine, l-cysteine, and l-methionine in different protonation states

(2015) Thomas Gaillard et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Towards first principles modeling of electrochemical electrode–electrolyte interfaces

(2015) Malte Nielsen et al.   SURFACE SCIENCE

Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity

(2015) Dominique Costa et al.   SURFACE SCIENCE REPORTS

Ab initio modeling of the bonding of benzotriazole corrosion inhibitor to reduced and oxidized copper surfaces

(2015) Anton Kokalj   FARADAY DISCUSSIONS

Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole

(2015) Chiara Gattinoni et al.   FARADAY DISCUSSIONS

Multiphysics modelling, quantum chemistry and risk analysis for corrosion inhibitor design and lifetime prediction

(2015) C. D. Taylor et al.   FARADAY DISCUSSIONS

Novel benzimidazole derivatives as corrosion inhibitors of mild steel in the acidic media. Part II: Theoretical studies

(2014) Ziyi Cao et al.   CORROSION SCIENCE

Quantitative structure–activity relationship model for amino acids as corrosion inhibitors based on the support vector machine and molecular design

(2014) Hongxia Zhao et al.   CORROSION SCIENCE

Theoretical studies of three triazole derivatives as corrosion inhibitors for mild steel in acidic medium

(2014) Lei Guo et al.   CORROSION SCIENCE

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

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

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

Conceptual Surface Electrochemistry and New Redox Descriptors

(2014) J.-S. Filhol et al.   Journal of Physical Chemistry C

How Organophosphonic Acid Promotes Silane Deposition onto Aluminum Surface: A Detailed Investigation on Adsorption Mechanism

(2014) Juan Torras et al.   Journal of Physical Chemistry C

Passivation of Copper: Benzotriazole Films on Cu(111)

(2014) Federico Grillo et al.   Journal of Physical Chemistry C

The Identification and Characterization of Organic Corrosion Inhibitors: Correlation of a Computational Model with Experimental Results

(2014) S. K. Mondal et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Electrostatics of solvated systems in periodic boundary conditions

(2014) Oliviero Andreussi et al.   PHYSICAL REVIEW B

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

Theoretical challenges in understanding the inhibition mechanism of copper corrosion in acid media in the presence of three triazole derivatives

(2014) Lei Guo et al.   RSC Advances

Atomistic Modeling of Corrosion Resistance: A First Principles Study of O2Reduction on the Al(111) Surface Covered with a Thin Hydroxylated Alumina Film

(2014) Dominique Costa et al.   Advanced Materials Interfaces

The relation between adsorption bonding and corrosion inhibition of azole molecules on copper

(2013) Nataša Kovačević et al.   CORROSION SCIENCE

Experimental and theoretical studies for mild steel corrosion inhibition in 1M HCl by two new benzothiazine derivatives

(2013) T. Ghailane et al.   CORROSION SCIENCE

Hydroxymethyl urea and 1,3-bis(hydroxymethyl) urea as corrosion inhibitors for steel in HCl solution

(2013) Shuduan Deng et al.   CORROSION SCIENCE

Insights into surface–adsorbate interactions in corrosion inhibition processes at the molecular level

(2013) Muzaffer Özcan et al.   CORROSION SCIENCE

DFT study of the adsorption of the corrosion inhibitor 2-mercaptoimidazole onto Fe(100) surface

(2013) Juan Radilla et al.   ELECTROCHIMICA ACTA

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

Experimental and Quantum Chemical Studies on the Corrosion Inhibition Performance of Benzimidazole Derivatives for Mild Steel in HCl

(2013) Mahendra Yadav et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Grand challenges in quantum-classical modeling of molecule-surface interactions

(2013) Claudia R. Herbers et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The Effect of Surface Geometry of Copper on Dehydrogenation of Benzotriazole. Part II

(2013) Anton Kokalj et al.   Journal of Physical Chemistry C

The Effect of Surface Geometry of Copper on Adsorption of Benzotriazole and Cl. Part I

(2013) Sebastijan Peljhan et al.   Journal of Physical Chemistry C

Amino acids as corrosion inhibitors for copper in acidic medium: Experimental and theoretical study

(2013) Ingrid Milosev et al.   JOURNAL OF THE SERBIAN CHEMICAL SOCIETY

Initial stages of benzotriazole adsorption on the Cu(111) surface

(2013) Federico Grillo et al.   Nanoscale

Improved modeling of electrified interfaces using the effective screening medium method

(2013) Ikutaro Hamada et al.   PHYSICAL REVIEW B

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

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

Performance and theoretical study on corrosion inhibition of 2-(4-pyridyl)-benzimidazole for mild steel in hydrochloric acid

(2012) Fan Zhang et al.   CORROSION SCIENCE

A new cluster model based descriptor for structure-inhibition relationships: A study of the effects of benzimidazole, aniline and their derivatives on iron corrosion

(2012) Mehdi Mousavi et al.   CORROSION SCIENCE

Density functional theory study of imidazole, benzimidazole and 2-mercaptobenzimidazole adsorption onto clean Cu(111) surface

(2012) Shuangqing Sun et al.   CORROSION SCIENCE

Insights into the nature of the coupling interactions between uracil corrosion inhibitors and copper: A DFT and molecular dynamics study

(2012) Weihua Wang et al.   CORROSION SCIENCE

Inhibition of mild steel corrosion by Rabeprazole sulfide

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

DFT theoretical study of 7-R-3methylquinoxalin-2(1H)-thiones (RH; CH3; Cl) as corrosion inhibitors in hydrochloric acid

(2012) Z. El Adnani et al.   CORROSION SCIENCE

Formation and structure of inhibitive molecular film of imidazole on iron surface

(2012) Anton Kokalj   CORROSION SCIENCE

Molecular-Level Understanding of the Inhibition Efficiency of Some Inhibitors of Zinc Corrosion by Quantum Chemical Approach

(2012) Gökhan Gece et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

Natural Products for Materials Protection: Mechanism of Corrosion Inhibition of Mild Steel by Acid Extracts of Piper guineense

(2012) Emeka E. Oguzie et al.   Journal of Physical Chemistry C

Divide and Protect: Passivating Cu(111) by Cu-(benzotriazole)2

(2012) Xi Chen et al.   Journal of Physical Chemistry C

Iron Corrosion Inhibition by Imidazoles in 3.5% NaCl Medium: Experimental and Theoretical Results

(2012) M. C. S. S. Macedo et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

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

Quantum chemical study of some triazoles as inhibitors of corrosion of copper in acid media

(2012) A. Zarrouk et al.   RESEARCH ON CHEMICAL INTERMEDIATES

Experimental and theoretical investigations of adsorption characteristics of itraconazole as green corrosion inhibitor at a mild steel/hydrochloric acid interface

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

Synergy between iono-covalent bonds and van der Waals interactions in SAMs formation: A first-principles study of adsorption of carboxylic acids on the Zn–ZnO(0001) surface

(2011) M.M. Islam et al.   CATALYSIS TODAY

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

(2011) Anton Kokalj   CHEMICAL PHYSICS

On the consistent use of electrophilicity index and HSAB-based electron transfer and its associated change of energy parameters

(2011) Anton Kokalj et al.   CHEMICAL PHYSICS LETTERS

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

(2011) Anton Kokalj et al.   CHEMPHYSCHEM

Modeling corrosion inhibition of iron in acid medium by genetic function approximation method: A QSAR model

(2011) K.F. Khaled   CORROSION SCIENCE

On the nature of inhibition performance of imidazole on iron surface

(2011) Juliana O. Mendes et al.   CORROSION SCIENCE

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

Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory

(2011) Carlos Cárdenas et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Avoiding unbound anions in density functional calculations

(2011) Min-Cheol Kim et al.   JOURNAL OF CHEMICAL PHYSICS

Broad spectrum corrosion inhibition: corrosion and microbial (SRB) growth inhibiting effects of Piper guineense extract

(2011) E. E. Oguzie et al.   JOURNAL OF MATERIALS SCIENCE

Computational and electrochemical studies on the inhibition of corrosion of mild steel by l-Cysteine and its derivatives

(2011) Jia-jun Fu et al.   JOURNAL OF MATERIALS SCIENCE

Quantitative structure activity relationships of some pyridine derivatives as corrosion inhibitors of steel in acidic medium

(2011) El Sayed H. El Ashry et al.   JOURNAL OF MOLECULAR MODELING

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

Electrochemical, quantum chemical, and molecular dynamics studies on the interaction of 4-amino-4H,3,5-di(methoxy)-1,2,4-triazole (ATD), BATD, and DBATD on copper metal in 1N H2SO4

(2011) S. John et al.   MATERIALS AND CORROSION-WERKSTOFFE UND KORROSION

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

Electrostatic model for treating long-range lateral interactions between polar molecules adsorbed on metal surfaces

(2011) Anton Kokalj   PHYSICAL REVIEW B

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Understanding corrosion inhibition mechanisms—experimental and theoretical approach

(2011) Emeka E. Oguzie et al.   RSC Advances

Challenges in the first-principles description of reactions in electrocatalysis

(2010) Sebastian Schnur et al.   CATALYSIS TODAY

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

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

(2010) Ishtiaque Ahamad et al.   CORROSION SCIENCE

A theoretical study of some hydroxamic acids as corrosion inhibitors for carbon steel

(2010) Gökhan Gece 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

Electrochemical investigation and modeling of corrosion inhibition of aluminum in molar nitric acid using some sulphur-containing amines

(2010) K.F. Khaled   CORROSION SCIENCE

Corrosion control of copper in nitric acid solutions using some amino acids – A combined experimental and theoretical study

(2010) K.F. Khaled   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

Analysis of molecular electronic structure of imidazole- and benzimidazole-based inhibitors: A simple recipe for qualitative estimation of chemical hardness

(2010) Nataša Kovačević et al.   CORROSION SCIENCE

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

(2010) Jun Zhang et al.   CORROSION SCIENCE

Is the analysis of molecular electronic structure of corrosion inhibitors sufficient to predict the trend of their inhibition performance

(2010) Anton Kokalj   ELECTROCHIMICA ACTA

Describing Anions by Density Functional Theory: Fractional Electron Affinity

(2010) Frank Jensen   Journal of Chemical Theory and Computation

Computational and electrochemical studies of some amino acid compounds as corrosion inhibitors for mild steel in hydrochloric acid solution

(2010) Jia-jun Fu et al.   JOURNAL OF MATERIALS SCIENCE

QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl

(2010) Nnabuk O. Eddy et al.   JOURNAL OF MOLECULAR MODELING

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

A spin polarized He metastable beam investigation of the adsorption of l-cysteine on magnetic surfaces

(2010) L. Lavagnino et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS

Corrosion inhibition of copper in chloride media by 2-mercapto-4-(p-methoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile: Electrochemical and theoretical study

(2010) N.A. Al-Mobarak et al.   Arabian Journal of Chemistry

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

Xanthione: A new and effective corrosion inhibitor for mild steel in sulphuric acid solution

(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

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

Theoretical study of benzimidazole and its derivatives and their potential activity as corrosion inhibitors

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

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

(2009) Eno E. Ebenso et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

DFT periodic study of adsorption of glycine on the (0001) surface of zinc terminated ZnO

(2009) S. Irrera et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Monte Carlo simulations of corrosion inhibition of mild steel in 0.5 M sulphuric acid by some green corrosion inhibitors

(2009) K. F. Khaled   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Quantum chemical studies of some amino acids on the corrosion of cobalt in sulfuric acid solution

(2009) G. Gece et al.   MATERIALS AND CORROSION-WERKSTOFFE UND KORROSION

Some benzotriazole derivatives as corrosion inhibitors for copper in acidic medium: Experimental and quantum chemical molecular dynamics approach

(2009) K.F. Khaled et al.   MATERIALS CHEMISTRY AND PHYSICS

Properties of metal–water interfaces studied from first principles

(2009) Sebastian Schnur et al.   NEW JOURNAL OF PHYSICS

Organic surfaces exposed by self-assembled organothiol monolayers: Preparation, characterization, and application

(2009) Martin Kind et al.   PROGRESS IN SURFACE SCIENCE

Molecular structure and reactivity of antituberculosis drug molecules isoniazid, pyrazinamide, and 2-methylheptylisonicotinate: a density functional approach

(2009) Kalyan K. Hazarika et al.   STRUCTURAL CHEMISTRY

Molecular modelling by DFT of 1,2-diaminoethane adsorbed on the Zn-terminated and O-terminated, anhydrous and hydroxylated ZnO (0001) surface

(2009) S. Irrera et al.   SUPERLATTICES AND MICROSTRUCTURES

Quantum chemical studies on the inhibition of corrosion of copper surface by substituted uracils

(2008) Raafat M. Issa et al.   APPLIED SURFACE SCIENCE

Adsorption and inhibitive properties of a new synthesized guanidine derivative on corrosion of copper in 0.5M H2SO4

(2008) K.F. Khaled   APPLIED SURFACE SCIENCE

Calculation of adsorption free energy for solute-surface interactions using biased replica-exchange molecular dynamics

(2008) Feng Wang et al.   Biointerphases

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

Molecular dynamics and density functional theory study on relationship between structure of imidazoline derivatives and inhibition performance

(2008) Shuwei Xia et al.   CORROSION SCIENCE

The use of quantum chemical methods in corrosion inhibitor studies

(2008) Gökhan Gece   CORROSION SCIENCE

Self-assembly of organic molecules at metal surfaces

(2008) Angelika Kühnle   CURRENT OPINION IN COLLOID & INTERFACE SCIENCE

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

Electrochemical and quantum chemical study of purines as corrosion inhibitors for mild steel in 1M HCl solution

(2008) Ying Yan et al.   ELECTROCHIMICA ACTA

A comparative electrochemical and quantum chemical calculation study of BTAH and BTAOH as copper corrosion inhibitors in near neutral chloride solution

(2008) Matjaž Finšgar et al.   ELECTROCHIMICA ACTA

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

Experimental and theoretical study of the effect of some heterocyclic compounds on the corrosion of low carbon steel in 3.5% NaCl medium

(2008) M. Şahin et al.   JOURNAL OF APPLIED ELECTROCHEMISTRY

Adsorption of phosphonic and ethylphosphonic acid on aluminum oxide surfaces

(2008) Regina Luschtinetz et al.   SURFACE SCIENCE

Aminic nitrogen-bearing polydentate Schiff base compounds as corrosion inhibitors for iron in acidic media: A quantum chemical calculation

(2007) Hong Ju et al.   CORROSION SCIENCE