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
418 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
64 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
56 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
43 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 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 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
34 2006 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
34 2005 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 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, NantesDirección de correo verificada de cnrs-imn.fr