| 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 | 365 | 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 70 (17), 174203, 2004 | 84 | 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 | 81 | 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 | 78 | 2004 |
| 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 | 63 | 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 | 50 | 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 | 37 | 2005 |
| 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 | 36 | 2007 |
| 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 |
| 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 |
| 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 | 33 | 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 | 33 | 2006 |
| 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 | 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 | 31 | 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 |
| 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 | 22 | 2011 |
| 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 |
Philippe DeniardDirecteur de Recherche émérite CNRS, NantesVerified email at cnrs-imn.fr
