Reactive Molecular Dynamics of the Initial Oxidation Stages of Ni(111) in Pure Water: Effect of an Applied Electric Field

Omar Assowe, O. Politano, V. Vignal, +4

The Journal of Physical Chemistry A

EngineeringInitial Oxidation StagesReactive Force FieldReactive Molecular DynamicsChemistry +18

Structural, Magnetic, Electronic, Defect, and Diffusion Properties of Cr₂O₃: A DFT+<i>U</i> Study

François Lebreau, Mazharul M. Islam, Boubakar Diawara, +1

The Journal of Physical Chemistry C

EngineeringDiffusion PropertiesElectronic PropertiesDefect ToleranceElectronic Structure +16

Ab initio modelling of localized corrosion: Study of the role of surface steps in the interaction of chlorides with passivated nickel surfaces

Asmae Bouzoubaa, Boubakar Diawara, Vincent Maurice, +2

Corrosion Science

Materials ScienceCorrosion ProtectionEngineeringCorrosionSurface Science +9

Bulk and surface properties of Cu2O: A first-principles investigation

Mazharul M. Islam, Boubakar Diawara, Vincent Maurice, +1

Journal of Molecular Structure THEOCHEM

Materials ScienceSurface CharacterizationCopper Oxide MaterialsEngineeringSurface Science +4

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

Asmae Bouzoubaa, Dominique Costa, Boubakar Diawara, +2

Corrosion Science

EngineeringSurface ChemistrySurface ScienceApplied PhysicsChemisorption +8

Ab initio study of the interaction of chlorides with defect-free hydroxylated NiO surfaces

Asmae Bouzoubaa, Boubakar Diawara, Vincent Maurice, +2

Corrosion Science

Materials ScienceSurface CharacterizationInterface ChemistryEngineeringSurface Chemistry +6

DFT Periodic Study of the Adsorption of Glycine on the Anhydrous and Hydroxylated (0001) Surfaces of α-Alumina

Corinne Arrouvel, Boubakar Diawara, Dominique Costa, +1

The Journal of Physical Chemistry C

Chemical EngineeringWater ActivitySurface Oh GroupEngineeringPhysicochemical Analysis +10

First principles investigation on the stabilization mechanisms of the polar copper terminated Cu2O(111) surface

Mazharul M. Islam, Boubakar Diawara, Vincent Maurice, +1

Surface Science

Materials ScienceSurface CharacterizationEngineeringSurface ChemistryNanotechnology +7

Oxide Film Growth Kinetics on Metals and Alloys

Kirsten Leistner, C. Toulemonde, Boubakar Diawara, +2

Journal of The Electrochemical Society

Materials EngineeringMaterials SciencePoint DefectEngineeringGeneralized Growth Model +11

Biomolecule−Biomaterial Interaction: A DFT-D Study of Glycine Adsorption and Self-Assembly on Hydroxylated Cr₂O₃ Surfaces

Dominique Costa, Pierre‐Alain Garrain, Boubakar Diawara, +1

Langmuir

EngineeringAmino AcidsDft-d StudyMolecular Self-assemblyGlycine Adsorption +20