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

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

(2015) Anton Kokalj   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

Anchoring and Bending of Pentacene on Aluminum (001)

(2015) Anu Baby et al.   Journal of Physical Chemistry C

Elucidating the mechanism and active site of the cyclohexanol dehydrogenation on copper-based catalysts: A density functional theory study

(2015) Ziyun Wang et al.   SURFACE SCIENCE

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

(2015) Anton Kokalj   FARADAY DISCUSSIONS

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

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

Theoretical study of the adsorption of bromobenzene and aniline on Cu2O(110):CuO and Cu2O(111):CuO surfaces

(2014) I.C. Man et al.   CHEMICAL PHYSICS LETTERS

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

Density functional theory study on the mechanism of CO sensing on Cu2O (111) surface: Influence of the pre-adsorbed oxygen atom

(2013) Yaoyao Shen et al.   APPLIED SURFACE SCIENCE

Adsorption of CO2 on Cu2O (111) oxygen-vacancy surface: First-principles study

(2013) Huanwen Wu et al.   CHEMICAL PHYSICS LETTERS

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

(2013) Nataša Kovačević et al.   CORROSION SCIENCE

CO2 Adsorption on Cu2O(111): A DFT+U and DFT-D Study

(2013) Leah Isseroff Bendavid et al.   Journal of Physical Chemistry C

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

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theory calculations of surface properties and H2 adsorption on the Cu2O (111) surface

(2011) Min Li et al.   APPLIED SURFACE 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

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

(2011) Anton Kokalj   PHYSICAL REVIEW B

Adsorption of 2-chlorophenol on Cu2O(111)–CuCUS: A first-principles density functional study

(2010) Mohammednoor Altarawneh et al.   APPLIED SURFACE SCIENCE

Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects

(2010) Katrin Tonigold et al.   JOURNAL OF CHEMICAL PHYSICS

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

Determination of the Cu[sub 2]O Thickness on BTAH-Inhibited Copper by Reconstruction of Auger Electron Spectra

(2010) Matjaž Finšgar et al.   JOURNAL OF THE ELECTROCHEMICAL 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

Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches

(2010) G. Mercurio et al.   PHYSICAL REVIEW LETTERS

Stability and electronic properties of the O-terminated Cu2O(111) surfaces: First-principles investigation

(2010) Chong Li et al.   PHYSICS LETTERS A

Films formed on copper surface in chloride media in the presence of azoles

(2009) Milan M. Antonijević et al.   CORROSION SCIENCE

Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions

(2009) Erik R. McNellis et al.   PHYSICAL REVIEW B

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases

(2008) Vincenzo Barone et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Physicochemical aspects of metal protection by azoles as corrosion inhibitors

(2008) Yu I Kuznetsov et al.   RUSSIAN CHEMICAL REVIEWS