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Olivier Le Bacq
Olivier Le Bacq
CNRS, Grenoble (France)
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Surface distortion as a unifying concept and descriptor in oxygen reduction reaction electrocatalysis
R Chattot, O Le Bacq, V Beermann, S Kühl, J Herranz, S Henning, L Kühn, ...
Nature materials 17 (9), 827-833, 2018
3642018
High potential positive materials for lithium-ion batteries: transition metal phosphates
P Deniard, AM Dulac, X Rocquefelte, V Grigorova, O Lebacq, A Pasturel, ...
Journal of Physics and Chemistry of Solids 65 (2-3), 229-233, 2004
1182004
Prediction of the local structure of liquid and supercooled tantalum
N Jakse, O Le Bacq, A Pasturel
Physical Review B 70 (17), 174203, 2004
842004
Unrelaxed vacancy formation energies in group-IV elements calculated by the full-potential linear muffin-tin orbital method: Invariance with crystal structure
O Le Bacq, F Willaime, A Pasturel
Physical Review B 59 (13), 8508, 1999
811999
Impact on electronic correlations on the structural stability, magnetism, and voltage of LiCoPO 4 battery
O Le Bacq, A Pasturel, O Bengone
Physical Review B 69 (24), 245107, 2004
782004
Ab Initio Molecular-Dynamics Simulations of Short-Range Order in Liquid A l 80 M n 20 and A l 80 N i 20 Alloys
N Jakse, O Lebacq, A Pasturel
Physical review letters 93 (20), 207801, 2004
632004
Electrochemical and ab initio investigations to design a new phenothiazine based organic redox polymeric material for metal-ion battery cathodes
T Godet-Bar, JC Leprêtre, O Le Bacq, JY Sanchez, A Deronzier, ...
Physical Chemistry Chemical Physics 17 (38), 25283-25296, 2015
492015
Magnetism of Fe/V and Fe/Co multilayers
O Eriksson, L Bergqvist, E Holmström, A Bergman, O LeBacq, ...
Journal of Physics: Condensed Matter 15 (5), S599, 2003
432003
Molecular dynamics study of phase transitions in Xe
AB Belonoshko, O LeBacq, R Ahuja, B Johansson
The Journal of chemical physics 117 (15), 7233-7244, 2002
402002
Chemical and icosahedral short-range orders in liquid and undercooled Al80Mn20 and Al80Ni20 alloys: A first-principles-based approach
N Jakse, O Le Bacq, A Pasturel
The Journal of chemical physics 123 (10), 2005
372005
Short-range order of liquid and undercooled metals: Ab initio molecular dynamics study
N Jakse, O Le Bacq, A Pasturel
Journal of non-crystalline solids 353 (32-40), 3684-3688, 2007
362007
Electronic structure calculations of vacancy parameters in transition metals: Impact on the bcc self‐diffusion anomaly
F Willaime, A Satta, M Nastar, O Le Bacq
International Journal of Quantum Chemistry 77 (6), 927-939, 2000
362000
First-principles study of LiMPO4 compounds (M= Mn, Fe, Co, Ni) as electrode material for lithium batteries
OL Bacq, A Pasturel*
Philosophical Magazine 85 (16), 1747-1754, 2005
342005
Effect of atomic vacancies on the structure and the electrocatalytic activity of Pt‐rich/C nanoparticles: a combined experimental and density functional theory study
O Le Bacq, A Pasturel, R Chattot, B Previdello, J Nelayah, T Asset, ...
ChemCatChem 9 (12), 2324-2338, 2017
332017
First-principles structural stability in the strontium–titanium–oxygen system
O Le Bacq, E Salinas, A Pisch, C Bernard, A Pasturel
Philosophical Magazine 86 (15), 2283-2292, 2006
332006
First-principles determination of exchange interactions in delafossite Y Cu O 2.5
O Le Bacq, A Pasturel, C Lacroix, MD Núñez-Regueiro
Physical Review B 71 (1), 014432, 2005
332005
Density functional study of the stability and electronic properties of TaxNy compounds used as copper diffusion barriers
P Violet, E Blanquet, O Le Bacq
Microelectronic engineering 83 (11-12), 2077-2081, 2006
312006
In-plane magnetic anisotropy of Fe/V (0 0 1) superlattices
A Broddefalk, P Nordblad, P Blomquist, P Isberg, R Wäppling, O Le Bacq, ...
Journal of magnetism and magnetic materials 241 (2-3), 260-270, 2002
272002
Pressure-induced amorphization mechanism in Eu 2 (MoO 4) 3
O Le Bacq, D Machon, D Testemale, A Pasturel
Physical Review B 83 (21), 214101, 2011
222011
First-principles calculations of the magnetic anisotropy energy of Fe-V multilayers
O Le Bacq, O Eriksson, B Johansson, P James, A Delin
Physical Review B 65 (13), 134430, 2002
22*2002
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