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
421 2018 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
118 2004 Prediction of the local structure of liquid and supercooled tantalum N Jakse, O Le Bacq, A Pasturel
Physical Review B—Condensed Matter and Materials Physics 70 (17), 174203, 2004
87 2004 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
82 1999 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
80 2004 Ab Initio Molecular-Dynamics Simulations of Short-Range Order <?format ?>in Liquid N Jakse, O Lebacq, A Pasturel
Physical review letters 93 (20), 207801, 2004
65 2004 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
57 2015 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
44 2003 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
40 2002 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
38 2005 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
36 2006 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
36 2000 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
35 2007 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
34 2017 First-principles determination of exchange interactions in delafossite O Le Bacq, A Pasturel, C Lacroix, MD Núñez-Regueiro
Physical Review B—Condensed Matter and Materials Physics 71 (1), 014432, 2005
34 2005 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
33 2005 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
32 2006 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
27 2002 Ab initio study of hydrogen related defect in ZrO2: Consequences on dry and aqueous oxidation B Malki, O Le Bacq, A Pasturel
Journal of nuclear materials 416 (3), 362-368, 2011
22 2011 Pressure-induced amorphization mechanism in Eu O Le Bacq, D Machon, D Testemale, A Pasturel
Physical Review B—Condensed Matter and Materials Physics 83 (21), 214101, 2011
22 2011 
Philippe DeniardDirecteur de Recherche émérite CNRS, NantesVerifisert e-postadresse på cnrs-imn.fr