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

Longan seed and peel as environmentally friendly corrosion inhibitor for mild steel in acid solution: Experimental and theoretical studies

(2017) Liu Li Liao et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

Carbon steel corrosion: a review of key surface properties and characterization methods

(2017) Deepak Dwivedi et al.   RSC Advances

Effect of Interfacial Bonding on Interphase Properties in SiO2/Epoxy Nanocomposite: A Molecular Dynamics Simulation Study

(2016) Zhikun Wang et al.   ACS Applied Materials & Interfaces

Electrochemical, Theoretical, and Surface Morphological Studies of Corrosion Inhibition Effect of Green Naphthyridine Derivatives on Mild Steel in Hydrochloric Acid

(2016) Priyanka Singh et al.   Journal of Physical Chemistry C

Theoretical studies on the corrosion inhibition performance of three amine derivatives on carbon steel: Molecular dynamics simulation and density functional theory approaches

(2016) Mehdi Shahraki et al.   Journal of the Taiwan Institute of Chemical Engineers

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

A benchmark for materials simulation

(2016) C.-K. Skylaris   SCIENCE

Infrared vibrational nanocrystallography and nanoimaging

(2016) E. A. Muller et al.   Science Advances

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

Correlating electronic structure with corrosion inhibition potentiality of some bis-benzimidazole derivatives for mild steel in hydrochloric acid: Combined experimental and theoretical studies

(2015) Alokdut Dutta 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

Synthesis of New Benzotriazole Derivatives Containing Carbon Chains as the Corrosion Inhibitors for Copper in Sodium Chloride Solution

(2015) Yulong Gong et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Effect of halide ions on the corrosion inhibition efficiency of different organic species – A review

(2015) S.A. Umoren et al.   JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY

Materials science: Share corrosion data

(2015) Xiaogang Li et al.   NATURE

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

(2015) Anton Kokalj   FARADAY DISCUSSIONS

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

(2014) Lei Guo 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

Corrosion Inhibition of Q235 Mild Steel in 0.5 M H2SO4 Solution by Phytic Acid and Synergistic Iodide Additives

(2014) Maduabuchi A. Chidiebere et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

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

Investigation of 1-butyl-3-methyl-1H-benzimidazolium iodide as inhibitor for mild steel in sulfuric acid solution

(2013) Xingwen Zheng et al.   CORROSION SCIENCE

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

(2013) Muzaffer Özcan et al.   CORROSION SCIENCE

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

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

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

On the nature of inhibition performance of imidazole on iron surface

(2011) Juliana O. Mendes 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

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

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

(2010) Anton Kokalj   ELECTROCHIMICA ACTA

Monitoring the interaction of adsorbates on metal surfaces by surface site engineering: the case of ethoxy on Cu, Pd, Ag and Au regular and stepped surfaces

(2010) Juan Radilla et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Role of molecular orientation in vibration, hopping, and electronic properties of single pyridine molecules adsorbed on Ag(110) surface: A combined STM and DFT study

(2009) Jae Ryang Hahn et al.   SURFACE SCIENCE

Molecular Single-Bond Covalent Radii for Elements 1-118

(2008) Pekka Pyykkö et al.   CHEMISTRY-A EUROPEAN JOURNAL

The use of quantum chemical methods in corrosion inhibitor studies

(2008) Gökhan Gece   CORROSION SCIENCE

Investigation of adsorption and inhibitive effect of 2-mercaptothiazoline on corrosion of mild steel in hydrochloric acid media

(2008) R. Solmaz et al.   ELECTROCHIMICA ACTA

Nature of Cl Bonding on the Au(111) Surface:  Evidence of a Mainly Covalent Interaction

(2008) Thomas A. Baker et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY