D. Costa

发表

Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments.

Albert Rimola, Piero Ugliengo, Mariona Sodupe, 2013, Chemical reviews.

D. Costa, P. Marcus, A. Carraretto, 1993 .

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

D. Costa, P. Marcus, F. Mercuri, 2009 .

The amorphous silica–liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder

D. Costa, M. Sulpizi, A. Cimas, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

Adsorption and self-assembly of bio-organic molecules at model surfaces: A route towards increased complexity

D. Costa, C. Pradier, Frederik Tielens, 2015 .

Near-ambient XPS characterization of interfacial copper species in ceria-supported copper catalysts.

D. Costa, J. Conesa, A. Martínez-Arias, 2015, Physical chemistry chemical physics : PCCP.

Influence of stainless steel surface treatment on the oxygen reduction reaction in seawater

D. Costa, P. Marcus, C. Compère, 2001 .

Glycine and lysine adsorption and reactivity on the surface of amorphous silica

L. Stievano, D. Costa, J. Lambert, 2007 .

Microsolvation of glycine by silanol ligands: A DFT study

L. Stievano, D. Costa, J. Lambert, 2007 .

Molecular modelling by DFT of 1,2-diaminoethane adsorbed on the Zn-terminated and O-terminated, anhydrous and hydroxylated ZnO (0001) surface

D. Costa, P. Marcus, K. Ogle, 2009 .

DFT periodic study of adsorption of glycine on the (0 0 0 1) surface of zinc terminated ZnO

D. Costa, P. Marcus, S. Irrera, 2009 .

Tuning the Surface Chirality of Adsorbed Gly-Pro Dipeptide/Cu(110) by Changing Its Chemical Form via Electrospray Deposition.

D. Costa, C. Pradier, V. Humblot, 2016, Langmuir : the ACS journal of surfaces and colloids.

A novel type of active site at the surface of crystalline SiO2 (a-quartz) and its possible impact on pathogenicity

D. Costa, B. Fubini, E. Giamello, 1991 .

Modeling of the adsorption on Cr2O3 clusters of small molecules and ions present in seawater. A preliminary non-empirical study

D. Costa, C. Giessner-Prettre, C. Compère, 2000 .

In Situ EC-STM Study and DFT Modeling of the Adsorption of Glycerol on Cu(111) in NaOH Solution

H. Terryn, D. Costa, P. Marcus, 2019, The Journal of Physical Chemistry C.

Optimal promoter edge decoration of CoMoS catalysts: A combined theoretical and experimental study

D. Costa, P. Raybaud, D. Guillaume, 2008 .

How Does Collagen Adsorb on Hydroxyapatite? Insights From Ab Initio Simulations on a Polyproline Type II Model

M. Corno, P. Ugliengo, D. Costa, 2018 .

DFT Atomistic Thermodynamics Applied To Elucidate the Driving Force behind Glutamic Acid Self-Assemblies on Silver (100) Surface

I. Tranca, D. Costa, F. Tielens, 2014 .

Chemical Interaction, Self-Ordering and Corrosion Inhibition Properties of 2-Mercaptobenzothiazole Monolayers: Dft Atomistic Modelling on Metallic Copper

D. Costa, P. Marcus, V. Maurice, 2022, SSRN Electronic Journal.

DFT study of the adsorption of microsolvated glycine on a hydrophilic amorphous silica surface.

L. Stievano, D. Costa, J. Lambert, 2008, Physical chemistry chemical physics : PCCP.

Theoretical and experimental study of the adsorption of neutral glycine on silica from the gas phase.

L. Stievano, D. Costa, J. Lambert, 2005, Chemphyschem : a European journal of chemical physics and physical chemistry.

Surface oxygen radicals originating via redox reactions during the mechanical activation of crystalline SiO2 in hydrogen peroxide

D. Costa, B. Fubini, E. Giamello, 1990 .

Adsorption of phenyl phosphate on Ni-Cr alloy surface: Experimental and theoretical investigations

D. Costa, P. Marcus, S. Zanna, 2018 .

Role of salts on BSA adsorption on stainless steel in aqueous solutions. I. FT‐IRRAS and XPS characterization

D. Costa, P. Marcus, C. Pradier, 2002 .

The role of thiosulfates in the pitting corrosion of Fe-17Cr alloys in neutral chloride solution: Electrochemical and XPS study

D. Costa, P. Marcus, C. Duret-Thual, 1997 .

Adsorption of Amino Acids and Peptides on Metal and Oxide Surfaces in Water Environment: A Synthetic and Prospective Review.

D. Costa, C. Pradier, L. Savio, 2016, The journal of physical chemistry. B.

Aluminium in Biological Environments: A Computational Approach

X. López, D. Costa, J. M. Mercero, 2014, Computational and structural biotechnology journal.

In situ investigation of dissociation and migration phenomena at the Pt/electrolyte interface of an electrochemical cell

R. Schlögl, D. Costa, S. Zafeiratos, 2015, Chemical science.

Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model

Francesco Mauri, F. Mauri, D. Costa, 2008 .

Production of Free Radicals Arising from the Surface Activity of Minerals and Oxygen. Part I. Iron Mine Ores

D. Costa, H. Pezerat, R. Zalma, 1985, Toxicology and industrial health.

Adsorption of Organic Inhibitor Molecules on Metal and Oxidized Surfaces Studied by Atomistic Theoretical Methods

D. Costa, P. Marcus, 2015 .

CO adsorption on amorphous silica-alumina: electrostatic or Brønsted acidity probe?

D. Costa, C. Chizallet, P. Raybaud, 2012, Chemical communications.

DFT Modeling of Corrosion Inhibition by Organic Molecules: Carboxylates as Inhibitors of Aluminum Corrosion

D. Costa, P. Marcus, Thomas Ribeiro, 2016 .

Surface segregation of arsenic in iron

D. Costa, P. Godowski, P. Marcus, 1995, Journal of Materials Science.

The Role of Thiosulfates in the Pitting Corrosion of Fe—17Cr Alloys in Neutral Chloride Solution: Electrochemical and XPS Study.

D. Costa, P. Marcus, C. Duret-Thual, 1997 .

Edge wetting effects of γ-Al2O3 and anatase-TiO2 supports by MoS2 and CoMoS active phases: A DFT study

Hervé Toulhoat, Pascal Raybaud, D. Costa, 2007 .

Model Study of Penetration of Cl− Ions from Solution into Organic Self-Assembled-Monolayer on Metal Substrate: Trends and Modeling Aspects

A. Kokalj, D. Costa, 2021, Journal of The Electrochemical Society.

DFT studies of 2-mercaptobenzothiazole and 2-mercaptobenzimidazole as corrosion inhibitors for copper

D. Costa, P. Marcus, P. Tingaut, 2020 .

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

A. Kokalj, D. Costa, P. Marcus, 2020, Journal of The Electrochemical Society.

Electrochemical, Surface-Analytical, and Computational DFT Study of Alkaline Etched Aluminum Modified by Carboxylic Acids for Corrosion Protection and Hydrophobicity

A. Kokalj, D. Costa, P. Marcus, 2019, Journal of the Electrochemical Society.

Corrosion inhibition of locally de-passivated surfaces by DFT study of 2-mercaptobenzothiazole on copper

D. Costa, P. Marcus, V. Maurice, 2021, npj Materials Degradation.

DFT investigation of 2-mercaptobenzothiazole adsorption on model oxidized copper surfaces and relationship with corrosion inhibition

D. Costa, P. Marcus, V. Maurice, 2021 .

Tof-Sims, Xps and Dft Study of the Adsorption of 2-Mercaptobenzothiazole on Copper in Neutral Aqueous Solution and Corrosion Protection in Chloride Solution

D. Costa, P. Marcus, A. Seyeux, 2022, SSRN Electronic Journal.

Adsorption of 2-mercaptobenzimidazole Corrosion Inhibitor on Copper: DFT Study on Model Oxidized Interfaces

D. Costa, P. Marcus, V. Maurice, 2020, Journal of The Electrochemical Society.

DFT-Based Cu(111)||Cu2O(111) Model for Copper Metal Covered by Ultrathin Copper Oxide: Structure, Electronic Properties, and Reactivity

D. Costa, P. Marcus, V. Maurice, 2020, The Journal of Physical Chemistry C.

Binding and 2D organization of arginine on Cu(1 1 0)

D. Costa, C. Pradier, V. Humblot, 2020 .

Ammonia on Ni(1 1 1) surface studied by first principles: Bonding, multilayers structure and comparison with experimental IR and XPS data

C. Adamo, D. Costa, P. Marcus, 2009 .

Infrared Study of (Poly)tungstate Ions in Solution and Sorbed into Layered Double Hydroxides: Vibrational Calculations and In Situ Analysis

D. Costa, G. Lefèvre, A. Davantès, 2015 .

Kinetics of conditioning layer formation on stainless steel immersed in seawater

Claude Poleunis, M. N. Bellon-Fontaine, Patrick Bertrand, 2001 .

AIMD Evidence of Inner Sphere Adsorption of Glycine on a Stepped (101) Boehmite AlOOH Surface

Marie-Pierre Gaigeot, D. Costa, M. Gaigeot, 2012 .

Hydrophilic and hydrophobic sites on dehydrated crystalline and amorphous silicas

Gianmario Martra, Bice Fubini, Leonardo Marchese, 1991 .

DFT computational study of the RGD peptide interaction with the rutile TiO2 (110) surface

Hicham Idriss, D. Costa, H. Idriss, 2014 .

Understanding small biomolecule-biomaterial interactions: a review of fundamental theoretical and experimental approaches for biomolecule interactions with inorganic surfaces.

Marc Baaden, M. Baaden, D. Costa, 2013, Journal of biomedical materials research. Part A.

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(0 0 0 1) surface

D. Costa, P. Marcus, B. Diawara, 2011 .

DFT screening of adsorption of biodiesel molecules on aluminium and stainless steel surfaces

D. Costa, T. de Bruin, M. Alves Fortunato, 2022, Results in Surfaces and Interfaces.

Ab Initio Molecular Dynamics Study of the AlOOH Boehmite/Water Interface: Role of Steps in Interfacial Grotthus Proton Transfers

D. Costa, M. Gaigeot, A. Motta, 2012 .

Water on extended and point defects at MgO surfaces.

F. Finocchi, D. Costa, J. Goniakowski, 2006, The Journal of chemical physics.

Surface Polymerization of Mo(VI) and W(VI) Anions on Hematite Revealed by in Situ Infrared Spectroscopy and DFT+U Theoretical Study

D. Costa, G. Lefèvre, S. Rakshit, 2017 .

Characterization of bovine serum albumin adsorption on chromium and AISI 304 stainless steel, consequences for the Pseudomonas fragi K1 adhesion

M. Bellon-Fontaine, D. Costa, P. Marcus, 2002 .

Brønsted acidity of amorphous silica–alumina: The molecular rules of proton transfer

Céline Chizallet, Pascal Raybaud, Mathieu Digne, 2011 .

Self-assembly of (S)-glutamic acid on Ag(100): a combined LT-STM and ab initio investigation.

D. Costa, F. Tielens, L. Vattuone, 2010, Langmuir : the ACS journal of surfaces and colloids.

New insight brought by density functional theory on the chemical state of alaninol on Cu(100): energetics and interpretation of x-ray photoelectron spectroscopy data.

D. Costa, S. Irrera, 2008, The Journal of chemical physics.

Unraveling the self-assembly of the (S)-glutamic acid "flower" structure on Ag(100).

I. Tranca, D. Costa, F. Tielens, 2013, Langmuir : the ACS journal of surfaces and colloids.

Anatase TiO2 Surface Functionalization by Alkylphosphonic Acid: A DFT+D Study

D. Costa, C. D. Valentin, C. Valentin, 2012 .

Revisiting carbenium chemistry on amorphous silica-alumina: Unraveling their milder acidity as compared to zeolites

D. Costa, C. Chizallet, P. Raybaud, 2015 .

Zn effect on STM imaging of brass surfaces

D. Costa, J. Światowska, P. Marcus, 2016 .

Oxidizing Surface Properties of Divalent Iron-Rich Phyllosilicates in Relation to Their Toxicity by Oxidative Stress Mechanism

D. Costa, H. Pezerat, J. Guignard, 1990 .

A Molecular Picture of the Adsorption of Glycine in Mesoporous Silica through NMR Experiments Combined with DFT-D Calculations

Florence Babonneau, L. Stievano, F. Babonneau, 2013 .

Nickel Coordination to Lattice Oxygens in Basic LSX, X and Y Sodium Faujasites: A DFT Study

D. Costa, P. Massiani, H. Guesmi, 2011 .

Molybdenum(VI) Adsorption onto Lepidocrocite (γ-FeOOH): In Situ Vibrational Spectroscopy and DFT+U Theoretical Study

D. Costa, G. Lefèvre, A. Davantès, 2016 .

The native oxide film on a model aluminium-copper alloy studied by XPS and ToF-SIMS

D. Costa, P. Marcus, A. Seyeux, 2020 .

Atomistic Modeling of Corrosion Resistance: A First Principles Study of O2 Reduction on the Al(111) Surface Covered with a Thin Hydroxylated Alumina Film

G. Pacchioni, D. Costa, P. Marcus, 2014 .

Production of Free Radicals Arising from the Surface Activity of Minerals and Oxygen. Part Ii. Arsenides, Sulfides, and Sulfoarsenides of Iron, Nickel, and Copper

D. Costa, H. Pezerat, J. Guignard, 1985, Toxicology and industrial health.

“Green Star”: a holistic Green Chemistry metric for evaluation of teaching laboratory experiments

D. Costa, A. Machado, M. Gabriela T.C. Ribeiro, 2010 .

Corrosion inhibition at emergent grain boundaries studied by DFT for 2-mercaptobenzothiazole on bi-crystalline copper

D. Costa, P. Marcus, V. Maurice, 2023, npj Materials Degradation.

DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface

D. Costa, P. Marcus, C. Lacaze-Dufaure, 2017 .

An Atomistic Description of the γ-Alumina/Water Interface Revealed by Ab Initio Molecular Dynamics

D. Costa, P. Raybaud, M. C. Valero, 2017 .

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

Boubakar Diawara, D. Costa, P. Marcus, 2007 .

Relation between Surface Composition and Electronic Properties of Native Oxide Films on an Aluminium-Copper Alloy Studied by DFT

D. Costa, P. Marcus, P. Cornette, 2020 .

Density Functional Theory Calculations of the Interaction of Hydrazine with Low-Index Copper Surfaces

Nora H. de Leeuw, T. Daff, D. Costa, 2009 .

Microsomal lipid peroxidation and oxy-radicals formation are induced by insoluble iron-containing minerals.

D. Mansuy, M. Fontecave, D. Costa, 1990, Biochemical and biophysical research communications.

Ni and CO Used as Probes of the Amorphous Silica Surface: IR and Theoretical Studies of Dicarbonyl NiII Complexes†

D. Costa, L. Manceron, M. Che, 2003 .

Characterization of ω-Functionalized Undecanethiol Mixed Self-Assembled Monolayers on Au(111): A Combined Polarization Modulation Infrared Reflection−Absorption Spectroscopy/X-ray Photoelectron Spectroscopy/Periodic Density Functional Theory Study

D. Costa, C. Pradier, V. Humblot, 2008 .

Density Functional Theory Modeling and Calculation of NMR Parameters: An ab Initio Study of the Polymorphs of Bulk Glycine

L. Stievano, D. Costa, J. Lambert, 2010 .

DFT Modelling of Cu Segregation in Al-Cu Alloys Covered by an Ultrathin Oxide Film and Possible Links with Passivity

D. Costa, P. Marcus, P. Cornette, 2017 .

Bimodal Acidity at the Amorphous Silica/Water Interface

D. Costa, M. Sulpizi, M. Gaigeot, 2015 .

Biomaterial−Biomolecule Interaction: DFT-D Study of Glycine Adsorption on Cr2O3

D. Costa, P. Marcus, Dominique Costa, 2011 .

Production of free radicals by non-fibrous materials in a cell-free buffer medium

D. Costa, H. Pezerat, J. Guignard, 1989 .

Theoretical study of the Pb adsorption on Ni, Cr, Fe surfaces and on Ni based alloys

D. Costa, P. Marcus, E. Protopopoff, 2017 .

DFT study of n-alkyl carboxylic acids on oxidized aluminum surfaces: From standalone molecules to self-assembled-monolayers

A. Kokalj, D. Costa, P. Marcus, 2020 .

Insight of DFT and atomistic thermodynamics on the adsorption and insertion of halides onto the hydroxylated NiO(1 1 1) surface

D. Costa, P. Marcus, B. Diawara, 2010 .

Electronic core levels of hydroxyls at the surface of chromia related to their XPS O 1s signature: A DFT+U study

D. Costa, P. Marcus, 2010 .

A DFT Study of CO Adsorption on NiII Ions 3-Fold Coordinated to Silica

D. Costa, M. Che, M. Kermarec, 2000 .

Characterization of supported vanadium oxide species on silica: a periodic DFT investigation

D. Costa, Mazharul M Islam, Frederik Tielens, 2009 .

Insight into the Bonding of Silanols to Oxidized Aluminum Surfaces

A. Kokalj, D. Costa, A. Hémeryck, 2018 .

Co-Binding of Pharmaceutical Compounds at Mineral Surfaces: Molecular Investigations of Dimer Formation at Goethite/Water Interfaces.

D. Costa, K. Hanna, J. Boily, 2017, Environmental science & technology.

Formation of the OOH(·) radical at steps of the boehmite surface and its inhibition by gallic acid: A theoretical study including DFT-based dynamics.

X. López, D. Costa, P. Marcus, 2013, Journal of inorganic biochemistry.

Diaminoethane adsorption and water substitution on hydrated TiO2: a thermochemical study based on first-principles calculations.

D. Costa, J. Światowska, Catarina Pereira-Nabais, 2013, Physical chemistry chemical physics : PCCP.

Formation of the OOH(·) radical at steps of the boehmite surface and its inhibition by gallic acid: A theoretical study including DFT-based dynamics.

X. López, D. Costa, P. Marcus, 2013, Journal of inorganic biochemistry.

Structure and Bonding in a Series of Neutral and Cationic Transition Metal−Benzene η6 Complexes [M(η6-C6H6)]n+ (M = Ti, V, Cr, Fe, Co, Ni, and Cu). Correlation of Charge Transfer with the Bathochromic Shift of the E1 Ring Vibration

D. Costa, M. Che, P. Chaquin, 2001 .

Biomolecule-biomaterial interaction: a DFT-D study of glycine adsorption and self-assembly on hydroxylated Cr2O3 surfaces.

D. Costa, P. Marcus, B. Diawara, 2011, Langmuir : the ACS journal of surfaces and colloids.