| Mechanism of Phosphorescence Appropriate for the Long-Lasting Phosphors Eu2+-Doped SrAl2O4 with Codopants Dy3+ and B3+ F Clabau, X Rocquefelte, S Jobic, P Deniard, MH Whangbo, A Garcia, ... Chemistry of materials 17 (15), 3904-3912, 2005 | 824 | 2005 |
| Formulation of phosphorescence mechanisms in inorganic solids based on a new model of defect conglomeration F Clabau, X Rocquefelte, T Le Mercier, P Deniard, S Jobic, MH Whangbo Chemistry of Materials 18 (14), 3212-3220, 2006 | 271 | 2006 |
| Experimental and Theoretical Characterization of the Optical Properties of CeO2, SrCeO3, and Sr2CeO4 Containing Ce4+ (f0) Ions F Goubin, X Rocquefelte, MH Whangbo, Y Montardi, R Brec, S Jobic Chemistry of materials 16 (4), 662-669, 2004 | 228 | 2004 |
| On the phosphorescence mechanism in SrAl2O4: Eu2+ and its codoped derivatives F Clabau, X Rocquefelte, S Jobic, P Deniard, MH Whangbo, A Garcia, ... Solid State Sciences 9 (7), 608-612, 2007 | 166 | 2007 |
| NMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations A Sadoc, M Body, C Legein, M Biswal, F Fayon, X Rocquefelte, F Boucher Physical Chemistry Chemical Physics 13 (41), 18539-18550, 2011 | 148 | 2011 |
| Analysis of the Spin Exchange Interactions and the Ordered Magnetic Structures of Lithium Transition Metal Phosphates LiMPO4 (M = Mn, Fe, Co, Ni) with the … D Dai, MH Whangbo, HJ Koo, X Rocquefelte, S Jobic, A Villesuzanne Inorganic Chemistry 44 (7), 2407-2413, 2005 | 128 | 2005 |
| Experimental and Theoretical Investigation on the Relative Stability of the PdS2- and Pyrite-Type Structures of PdSe2 C Soulard, X Rocquefelte, PE Petit, M Evain, S Jobic, JP Itié, P Munsch, ... Inorganic chemistry 43 (6), 1943-1949, 2004 | 128 | 2004 |
| Atomic configuration of nitrogen-doped single-walled carbon nanotubes R Arenal, K March, CP Ewels, X Rocquefelte, M Kociak, A Loiseau, ... Nano letters 14 (10), 5509-5516, 2014 | 122 | 2014 |
| 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 |
| Mo cluster formation in the intercalation compound LiMoS 2 X Rocquefelte, F Boucher, P Gressier, G Ouvrard, P Blaha, K Schwarz Physical Review B 62 (4), 2397, 2000 | 114 | 2000 |
| Nonlocal van der Waals functionals for solids: Choosing an appropriate one F Tran, L Kalantari, B Traoré, X Rocquefelte, P Blaha Physical Review Materials 3 (6), 063602, 2019 | 106 | 2019 |
| Predicting experimentally stable allotropes: Instability of penta-graphene CP Ewels, X Rocquefelte, HW Kroto, MJ Rayson, PR Briddon, MI Heggie Proceedings of the National Academy of Sciences 112 (51), 15609-15612, 2015 | 103 | 2015 |
| Room-temperature spin-spiral multiferroicity in high-pressure cupric oxide X Rocquefelte, K Schwarz, P Blaha, S Kumar, J Van Den Brink Nature communications 4 (1), 2511, 2013 | 98 | 2013 |
| Multinuclear (67 Zn, 119 Sn and 65 Cu) NMR spectroscopy–an ideal technique to probe the cationic ordering in Cu 2 ZnSnS 4 photovoltaic materials L Choubrac, M Paris, A Lafond, C Guillot-Deudon, X Rocquefelte, S Jobic Physical Chemistry Chemical Physics 15 (26), 10722-10725, 2013 | 98 | 2013 |
| Theoretical investigation of the magnetic exchange interactions in copper (II) oxides under chemical and physical pressures X Rocquefelte, K Schwarz, P Blaha Scientific reports 2 (1), 759, 2012 | 87 | 2012 |
| Efficient and accurate calculation of band gaps of halide perovskites with the Tran-Blaha modified Becke-Johnson potential B Traoré, G Bouder, W Lafargue-Dit-Hauret, X Rocquefelte, C Katan, ... Physical Review B 99 (3), 035139, 2019 | 85 | 2019 |
| Thermodynamic Evidence of Proximity to a Kitaev Spin Liquid in F Bahrami, W Lafargue-Dit-Hauret, OI Lebedev, R Movshovich, HY Yang, ... Physical Review Letters 123 (23), 237203, 2019 | 84 | 2019 |
| How to identify Haeckelite structures: A theoretical study of their electronic and vibrational properties X Rocquefelte, GM Rignanese, V Meunier, H Terrones, M Terrones, ... Nano letters 4 (5), 805-810, 2004 | 83 | 2004 |
| Investigation of the origin of the empirical relationship between refractive index and density on the basis of first principles calculations for the refractive indices of … X Rocquefelte, F Goubin, HJ Koo, MH Whangbo, S Jobic Inorganic chemistry 43 (7), 2246-2251, 2004 | 78 | 2004 |
| Deciphering the Role of Key Defects in Sb2Se3, a Promising Candidate for Chalcogenide-Based Solar Cells A Stoliaroff, A Lecomte, O Rubel, S Jobic, XH Zhang, C Latouche, ... ACS Applied Energy Materials 3 (3), 2496-2509, 2020 | 73 | 2020 |
