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

Structure of Stoichiometric and Oxygen-Rich Ultrathin FeO(111) Films Grown on Pd(111)

(2013) Helene Zeuthen et al.   Journal of Physical Chemistry C

Two-Dimensional Oxides: Multifunctional Materials for Advanced Technologies

(2012) Gianfranco Pacchioni   CHEMISTRY-A EUROPEAN JOURNAL

Predictions of Surface Electrochemistry of Saturated and Alkaline NH4Cl Solutions Interacting with Fe(110) from Ab Initio Calculations

(2012) C.D. Taylor   CORROSION

Mechanism of OH radical hydration: A comparative computational study of liquid and supercritical solvent

(2012) Dorota Swiatla-Wojcik 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

Li, Al, and Ni Substitutional Doping in MgO Ultrathin Films on Metals: Work Function Tuning via Charge Compensation

(2012) Stefano Prada et al.   Journal of Physical Chemistry C

Oxide Films at the Nanoscale: New Structures, New Functions, and New Materials

(2011) Livia Giordano et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

Scanning Kelvin Probe Study of (Oxyhydr)oxide Surface of Aluminum Alloy

(2011) Ö. Özkanat et al.   Journal of Physical Chemistry C

Structural, elastic, vibrational and electronic properties of amorphous Al2O3fromab initiocalculations

(2011) Sergio Davis et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Structural characterization of amorphous alumina and its polymorphs from first-principles XPS and NMR calculations

(2011) Raquel Lizárraga et al.   PHYSICAL REVIEW B

Effects of the hydrogen content on the development of anodic aluminum oxide film on pure aluminum

(2011) Teng-Shih Shih et al.   THIN SOLID FILMS

The Interplay between Structure and CO Oxidation Catalysis on Metal-Supported Ultrathin Oxide Films

(2010) Ying-Na Sun et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Insight of DFT and atomistic thermodynamics on the adsorption and insertion of halides onto the hydroxylated NiO(111) surface

(2010) A. Bouzoubaa et al.   CORROSION SCIENCE

Ab initio simulations of the Ag(111)/Al2O3 interface at intermediate oxygen partial pressures

(2010) D. Passerone et al.   JOURNAL OF MATERIALS SCIENCE

Modifications and Growth Mechanisms of Ultrathin Aluminum Oxide Films on NiAl in Water

(2010) Vincent Maurice et al.   Journal of Physical Chemistry C

Electronic properties and charge state of gold monomers and chains adsorbed on alumina thin films on NiAl(110)

(2010) N. Nilius et al.   PHYSICAL REVIEW B

Growth of thin epitaxial alumina films onto Ni(111): an electron spectroscopy and diffraction study

(2010) Slavomir Nemsak et al.   SURFACE AND INTERFACE ANALYSIS

Oxygen adsorption on Al (111) surface interstitial site calculated by density functional theory

(2010) Jian-Xin Guo et al.   SURFACE AND INTERFACE ANALYSIS

A photoelectron spectroscopy study of ultra-thin epitaxial alumina layers grown on Cu(111) surface

(2010) Slavomír Nemšák et al.   SURFACE SCIENCE

Modification of terminating species and band alignment at the interface between alumina films and metal single crystals

(2010) Michiko Yoshitake et al.   SURFACE SCIENCE

Mechanism of Charging of Au Atoms and Nanoclusters on Li Doped SiO2/Mo(112) Films

(2009) Umberto Martinez et al.   CHEMPHYSCHEM

Theoretical Investigations of the Relaxation and Reconstruction of the γ-AlO(OH) Boehmite (101) Surface and Boehmite Nanorods

(2009) Francesco Mercuri et al.   Journal of Physical Chemistry C

Atomistic Modeling of Voiding Mechanisms at Oxide/Alloy Interfaces

(2009) Mazharul M. Islam et al.   Journal of Physical Chemistry C

Ab initio study of the chemical states of water on Cr2O3(0001): From the isolated molecule to saturation coverage

(2009) Dominique Costa et al.   SURFACE SCIENCE

Properties of oxide thin films and their adsorption behavior studied by scanning tunneling microscopy and conductance spectroscopy

(2009) Niklas Nilius   SURFACE SCIENCE REPORTS

F and F+Centers on MgO/Ag(100) or MgO/Mo(100) Ultrathin Films:  Are They Stable?

(2008) Livia Giordano et al.   Journal of Physical Chemistry C

First-Principles Investigation of the Fundamental Corrosion Properties of a Model Cu[sub 38] Nanoparticle and the (111), (113) Surfaces

(2008) Christopher D. Taylor et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Work function changes induced by deposition of ultrathin dielectric films on metals: A theoretical analysis

(2008) Stefano Prada et al.   PHYSICAL REVIEW B

Activation ofAl2O3by a Long-Ranged Chemical Bond Mechanism

(2008) Anders Hellman et al.   PHYSICAL REVIEW LETTERS

Counting Electrons Transferred through a Thin Alumina Film into Au Chains

(2008) N. Nilius et al.   PHYSICAL REVIEW LETTERS

Electronic and atomic structure computation of disordered low index surfaces of -alumina

(2007) Anthony Dyan et al.   APPLIED SURFACE SCIENCE