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DFT-Based Cu(111)||Cu 2 O(111) Model for Copper Metal Covered by Ultrathin Copper Oxide: Structure, Electronic Properties, and Reactivity
Fatah Chiter
,
Dominique Costa
,
Vincent Maurice
,
Philippe Marcus
Article dans une revue
hal-03094941v1
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Electrochemical, Surface-Analytical, and Computational DFT Study of Alkaline Etched Aluminum Modified by Carboxylic Acids for Corrosion Protection and Hydrophobicity
I. Milošev
,
T. Bakarič
,
S. Zanna
,
A. Seyeux
,
P. Rodič
,
et al.
Article dans une revue
hal-03095045v1
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Leucine on Silica: A Combined Experimental and Modeling Study of a System Relevant for Origins of Life, and the Role of Water Coadsorption
Hagop Abadian
,
Pauline Cornette
,
Dominique Costa
,
Alberto Mezzetti
,
Christel Gervais
,
et al.
Article dans une revue
hal-03857982v1
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DFT screening of adsorption of biodiesel molecules on aluminum and stainless steel surfaces
Claudia Cantarelli
,
Benoît Darenne
,
Maira Alves Fortunato
,
Theodorus de Bruin
,
Dominique Costa
Article dans une revue
hal-04272074v1
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DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface
A. Hemeryck
,
A. Motta
,
C. Lacaze-Dufaure
,
Dominique Costa
,
P. Marcus
Article dans une revue
hal-03095066v1
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Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces
Matic Poberžnik
,
Dominique Costa
,
Anne Hémeryck
,
Anton Kokalj
Article dans une revue
hal-03095007v1
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Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces
Matic Poberžnik
,
Dominique Costa
,
Anne Hémeryck
,
Anton Kokalj
Article dans une revue
hal-01810862v1
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DFT investigation of 2-mercaptobenzothiazole adsorption on model oxidized copper surfaces and relationship with corrosion inhibition
Fatah Chiter
,
Dominique Costa
,
Vincent Maurice
,
Philippe Marcus
Article dans une revue
hal-03453309v1
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Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity
Dominique Costa
,
Claire-Marie Pradier
,
Frederik Tielens
,
Letizia Savio
Article dans une revue
hal-01275043v1
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Diaminoethane adsorption and water substitution on hydrated TiO2: a thermochemical study based on first-principles calculations
Anne Hémeryck
,
Motta Alessandro
,
Jolanta Swiatowska
,
Catarina Pereira-Nabais
,
Philippe Marcus
,
et al.
Article dans une revue
hal-01496672v1
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The Effects of Perfluoroalkyl and Alkyl Backbone Chains, Spacers, and Anchor Groups on the Performance of Organic Compounds as Corrosion Inhibitors for Aluminum Investigated Using an Integrative Experimental-Modeling Approach
I. Milošev
,
A. Kokalj
,
M. Poberžnik
,
Ch. Carrière
,
D. Zimerl
,
et al.
Article dans une revue
hal-03453311v1
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DFT Study of Cl − Ingress into Organic Self-Assembled Monolayers on Aluminum
Fatah Chiter
,
Dominique Costa
,
Matic Poberžnik
,
Ingrid Milošev
,
Philippe Marcus
,
et al.
Article dans une revue
hal-04272031v1
|
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DFT study of n-alkyl carboxylic acids on oxidized aluminum surfaces: From standalone molecules to self-assembled-monolayers
Matic Poberžnik
,
Fatah Chiter
,
Ingrid Milošev
,
Philippe Marcus
,
Dominique Costa
,
et al.
Article dans une revue
hal-03094831v1
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In Situ EC-STM Study and DFT Modeling of the Adsorption of Glycerol on Cu(111) in NaOH Solution
Shoshan Abrahami
,
Fatah Chiter
,
Lorena Klein
,
Vincent Maurice
,
Herman Terryn
,
et al.
Article dans une revue
hal-03094999v1
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Co-binding of pharmaceutical compounds at mineral surfaces: Molecular investigations of dimer formation at goethite/water interfaces
Jing Xu
,
Remi Marsac
,
Dominique Costa
,
Wei Cheng
,
Feng Wu
,
et al.
Article dans une revue
insu-01557413v1
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DFT studies of 2-mercaptobenzothiazole and 2-mercaptobenzimidazole as corrosion inhibitors for copper
Eléa Vernack
,
Dominique Costa
,
Philippe Tingaut
,
Philippe Marcus
Article dans une revue
hal-03453314v1
|
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Adsorption of phenyl phosphate on Ni-Cr alloy surface: Experimental and theoretical investigations
M. Naffati
,
S. Zanna
,
P. Cornette
,
Dominique Costa
,
P. Marcus
,
et al.
Article dans une revue
hal-02411676v1
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Model Study of Penetration of Cl− Ions from Solution into Organic Self-Assembled-Monolayer on Metal Substrate: Trends and Modeling Aspects
Anton ; Kokalj
,
Dominique Costa
Article dans une revue
hal-03453307v1
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Chemical interaction, self-ordering and corrosion inhibition properties of 2-mercaptobenzothiazole monolayers: DFT atomistic modelling on metallic copper
Fatah Chiter
,
Dominique Costa
,
Vincent Maurice
,
Philippe Marcus
Article dans une revue
hal-03792825v1
|
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Insight at the atomic scale of corrosion inhibition: DFT study of 8-hydroxyquinoline on oxidized aluminum surfaces
Fatah Chiter
,
Dominique Costa
,
Nadine Pébère
,
Philippe Marcus
,
Corinne Lacaze-Dufaure
Article dans une revue
hal-04272054v1
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Revisiting carbenium chemistry on amorphous silica-alumina: Unraveling their milder acidity as compared to zeolites
Fabien Leydier
,
Céline Chizallet
,
Dominique Costa
,
Pascal Raybaud
Article dans une revue
hal-01176479v1
|
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Bimodal Acidity at the Amorphous Silica/Water Interface
Morgane Pfeiffer-Laplaud
,
Dominique Costa
,
Frederik Tielens
,
Marie-Pierre Gaigeot
,
Marialore Sulpizi
Article dans une revue
hal-01275046v1
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Theoretical study of the Pb adsorption on Ni, Cr, Fe surfaces and on Ni based alloys
Marie-Laure Bonnet
,
Dominique Costa
,
Elie Protopopoff
,
Philippe Marcus
Article dans une revue
hal-03095019v1
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The native oxide film on a model aluminium-copper alloy studied by XPS and ToF-SIMS
P. Cornette
,
S. Zanna
,
A. Seyeux
,
Dominique Costa
,
P. Marcus
Article dans une revue
hal-03095030v1
|
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Atomistic insights on enhanced passivity: DFT study of substitutional Mo on Cr2O3 and Fe2O3 surfaces
Xian Huang
,
Dominique Costa
,
Boubakar Diawara
,
Vincent Maurice
,
Philippe Marcus
Article dans une revue
hal-04224716v1
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DFT-Based Cu(111)||Cu2O(111) Model for Copper Metal Covered by Ultrathin Copper Oxide: Structure, Electronic Properties, and Reactivity
Fatah Chiter
,
Dominique Costa
,
Vincent Maurice
,
Philippe Marcus
Article dans une revue
hal-02909752v1
|
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Editors’ Choice—The Effect of Anchor Group and Alkyl Backbone Chain on Performance of Organic Compounds as Corrosion Inhibitors for Aluminum Investigated Using an Integrative Experimental-Modeling Approach
I. Milošev
,
D. Zimerl
,
Ch. Carriére
,
S. Zanna
,
A. Seyeux
,
et al.
Article dans une revue
hal-03095036v1
|
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How Does Collagen Adsorb on Hydroxyapatite? Insights From Ab Initio Simulations on a Polyproline Type II Model
Michele Cutini
,
Marta Corno
,
Dominique Costa
,
Piero Ugliengo
Article dans une revue
hal-02411679v1
|
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Relation between Surface Composition and Electronic Properties of Native Oxide Films on an Aluminium-Copper Alloy Studied by DFT
P. Cornette
,
Dominique Costa
,
P. Marcus
Article dans une revue
hal-03095024v1
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Atomic Scale Insight into Corrosion Inhibition: DFT Study of 2-Mercaptobenzimidazole on Locally De-Passivated Copper Surfaces
Fatah Chiter
,
Dominique Costa
,
Vincent Maurice
,
Philippe Marcus
Article dans une revue
hal-03511887v1
|
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