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Superior Performance of Range-Separated Hybrid Functionals for Describing σ* ← σ UV-Vis Signatures of Three-Electron Two-Center Anions
Céline Dupont
,
Elise Dumont
,
Denis Jacquemin
Article dans une revue
hal-00865317v1
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Study of the evolution of bimetallic surfaces during CO oxidation bynear-ambient pressure XPS
M.A Languille
,
E. Ehret
,
Y. Jugnet
,
Celine Dupont
,
B.S Mun
,
et al.
TAILOR2012, Mar 2012, Autrans, France
Communication dans un congrès
hal-00738361v1
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Improved DFT Description of Intrastrand Cross-Link Formation by Inclusion of London Dispersion Corrections
Céline Dupont
,
Chandan Patel
,
Elise Dumont
Article dans une revue
hal-01115361v1
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Deep HDS of FCC gasoline over alumina supported CoMoS catalyst: Inhibiting effects of carbon monoxide and water
Florian Pelardy
,
Antoine Daudin
,
Elodie Devers
,
Céline Dupont
,
Pascal Raybaud
,
et al.
Article dans une revue
hal-01266599v1
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The nature of the Pt(111)/α-Fe 2 O 3 (0001) interfaces revealed by DFT calculations
Agnes Mahmoud
,
Pierre-Marie Deleuze
,
Céline Dupont
Article dans une revue
hal-02348637v1
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What Singles Out the G[8-5]C Intrastrand DNA Cross-Link? Mechanistic and Structural Insights from Quantum Mechanics/Molecular Mechanics Simulations
C. Patel
,
Julian Garrec
,
Celine Dupont
,
E. Dumont
Article dans une revue
hal-00828536v1
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Restructuring of the Pt3Sn(111) surfaces induced by atomic and molecular oxygen from first principles
Celine Dupont
,
Y. Jugnet
,
F. Delbecq
,
D. Loffreda
Article dans une revue
hal-00866552v1
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Vibrational Study of CO Chemisorption on the Pt3Sn(111)-(2 x 2) Surface
Celine Dupont
,
D. Loffreda
,
F. Delbecq
,
Y. Jugnet
Article dans une revue
istex
hal-00160817v1
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Structure of TiO 2 (011) revealed by photoelectron diffraction
Céline Dupont
,
S. Bourgeois
,
P. Le Fèvre
,
A. Verdini
,
L Floreano
,
et al.
Article dans une revue
hal-03032735v1
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Promoter Effect of Early Stage Grown Surface Oxides: A Near-Ambient-Pressure XPS Study of CO Oxidation on PtSn Bimetallics
Y. Jugnet
,
D. Loffreda
,
Celine Dupont
,
F. Delbecq
,
E. Ehret
,
et al.
Article dans une revue
hal-00797944v1
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Mediatory role of tin in the catalytic performance of tailored platinum-tin alloy surfaces for carbon monoxide oxidation
Celine Dupont
,
Y. Jugnet
,
F. Delbecq
,
D. Loffreda
Article dans une revue
istex
hal-00512083v1
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Enhancing alpha-Fe2O3(0 0 0 1) surfaces reactivity through lattice-strain control
Agnes Mahmoud
,
Céline Dupont
Article dans une revue
hal-03020183v1
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Theoretical evidence of PtSn alloy efficiency for CO oxidation
Celine Dupont
,
Y. Jugnet
,
D. Loffreda
Article dans une revue
istex
hal-00101655v1
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Theoretical evidence of Pt3 Sn(111) efficiency for fuel cells
Celine Dupont
,
Y. Jugnet
,
F. Delbecq
,
D. Loffreda
12th International Conference on Theoretical Aspects of Catalysis, 2008, Varna, Bulgaria
Communication dans un congrès
hal-00308646v1
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Study of Bimetallic Surfaces by Near Ambient Pressure X-ray Photoelectron Spectroscopy during CO Oxidation. [+ affiche]
M. A. Languille
,
E. Ehret
,
Y. Jugnet
,
B. S. Mun
,
H. Bluhm
,
et al.
XIth European Congress on Catalysis, EuropaCat XI, Sep 2013, Lyon, France
Communication dans un congrès
hal-00930483v1
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Towards first-principles electrochemistry
Nicola Marzari
,
Oliviero Andreussi
,
Ismaila Dabo
,
Celine Dupont
,
N. Bonnet
Abstracts of Papers of the American Chemical Society, 2013, 245, pp.272-ENFL
Article dans une revue
hal-00964519v1
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Theoretical evidence of PtSn alloy efficiency for CO oxidation
Celine Dupont
,
Y. Jugnet
,
D. Loffreda
ICTAC, 11th International Conference on theoretical aspects of Catalysis, 2006, Berlin, Germany
Communication dans un congrès
hal-00142122v1
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The nature of the Pt(111)/α-Fe 2 O 3 (0001) interfaces revealed by first-principles
Agnes Mahmoud
,
Pierre-Marie Deleuze
,
Céline Dupont
Article dans une revue
hal-03032731v1
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Theoretical investigation of the platinum substrate influence on BaTiO 3 thin films polarisation
Pierre-Marie Deleuze
,
Agnes Mahmoud
,
Bruno Domenichini
,
Céline Dupont
Article dans une revue
hal-03032729v1
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A High Pressure PM-IRRAS Study of CO and O2 Coadsorption and Reactivity on PtSn Alloy Surfaces
Celine Dupont
,
D. Loffreda
,
F. Delbecq
,
F. J. Cadete Santos Aires
,
E. Ehret
,
et al.
Article dans une revue
istex
hal-00254950v1
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Deoxygenation mechanisms on Ni-promoted MoS2 bulk catalysts: A combined experimental and theoretical study
M. R. de Brimont
,
Celine Dupont
,
A. Daudin
,
C. Geantet
,
Pascal Raybaud
Article dans une revue
istex
hal-00700172v1
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CO chemisorption on Pt3Sn(111)-p(2x2): a combined HREELS and DFT study
Celine Dupont
,
D. Loffreda
,
Y. Jugnet
24th European Conference on Solid Surfaces, ECOSS 24, 2006, Paris, France. 4-8 septembre
Communication dans un congrès
hal-00101899v1
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Study of the evolution of bimetallic surfaces during CO oxidation by near-ambient pressuer XPS
M.A Languille
,
E. Ehret
,
Y. Jugnet
,
Celine Dupont
,
B.S Mun
,
et al.
JSI2012, Jan 2012, Massy, France
Communication dans un congrès
hal-00728468v1
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Interaction of Mo(CO) 6 and its derivative fragments with the Cu(001) surface: Influence on the decomposition process
Céline Dupont
,
Xiaowen Wan
,
Mikhail Petukhov
,
Peter Krüger
Article dans une revue
istex
hal-03555225v1
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Addressing the competitive formation of tandem DNA lesions by a nucleobase peroxyl Q1 radical: a DFT-D screening
Celine Dupont
,
C. Patel
,
J.-L. Ravanat
,
E. Dumont
Article dans une revue
hal-00828318v1
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Functional extrapolations to tame unbound anions in density-functional theory calculations
Francesco Nattino
,
Céline Dupont
,
Nicola Marzari
,
Oliviero Andreussi
Article dans une revue
hal-03022500v1
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Unraveling the Surface Reactivity of Pristine and Ti Doped Hematite with Water
Pierre-Marie Deleuze
,
Héléne Magnan
,
Antoine Barbier
,
Mathieu Silly
,
Bruno Domenichini
,
et al.
Article dans une revue
hal-03454677v1
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Nature of the Ba $4d$ Splitting in BaTiO$_3$ unraveled by a combined experimental and theoretical study
Pierre-Marie Deleuze
,
Hélène Magnan
,
Antoine Barbier
,
Zheshen Li
,
Alberto Verdini
,
et al.
Article dans une revue
hal-03795651v1
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Substitution of Titanium for Magnesium Ions at the Surface of Mg-Doped Rutile
Céline Dupont
,
Jacques Jupille
,
Sylvie Bourgeois
,
Patrick Le Fèvre
,
Alberto Verdini
,
et al.
Article dans une revue
hal-03022479v1
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Theoretical evidence of PtSn alloy efficiency for CO oxidation
Celine Dupont
,
Y. Jugnet
,
D. Loffreda
ICTAC, 11th International Conference ofn theoretical aspects of Catalysis, 2006, Schmochwitz-Berlin, Germany. pp.11-14 juin
Communication dans un congrès
hal-00101881v1
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