The ABINIT project: Impact, environment and recent developments X Gonze, B Amadon, G Antonius, F Arnardi, L Baguet, JM Beuken, ... Computer Physics Communications 248, 107042, 2020 | 491 | 2020 |
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 | 76 | 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 | 65 | 2019 |
LiNbO3-Type InFeO3: Room-Temperature Polar Magnet without Second-Order Jahn–Teller Active Ions K Fujita, T Kawamoto, I Yamada, O Hernandez, N Hayashi, H Akamatsu, ... Chemistry of Materials 28 (18), 6644-6655, 2016 | 54 | 2016 |
Coexistence of static and dynamic magnetism in the Kitaev spin liquid material EM Kenney, CU Segre, W Lafargue-Dit-Hauret, OI Lebedev, ... Physical Review B 100 (9), 094418, 2019 | 47 | 2019 |
Experimental and Theoretical Investigation of the Anti-Ferromagnetic Coupling of CrIII Ions through Diamagnetic −O–NbV–O– Bridges M Juric, L Androš Dubraja, D Pajic, F Toric, A Zorko, A Ozarowski, ... Inorganic Chemistry 56 (12), 6879-6889, 2017 | 18 | 2017 |
Bis-heteroleptic cationic iridium (III) complexes featuring cyclometalating 2-phenylbenzimidazole ligands: a combined experimental and theoretical study E Martìnez-Vollbert, C Ciambrone, W Lafargue-Dit-Hauret, C Latouche, ... Inorganic Chemistry 61 (7), 3033-3049, 2022 | 11 | 2022 |
Theoretical Calculations Meet Experiment to Explain the Luminescence Properties and the Presence of Defects in m-ZrO2 W Lafargue-Dit-Hauret, R Schira, C Latouche, S Jobic Chemistry of Materials 33 (8), 2984-2992, 2021 | 10 | 2021 |
Strong decoupling between magnetic subsystems in the low-dimensional spin- antiferromagnet N Novosel, W Lafargue-Dit-Hauret, Ž Rapljenović, M Dragičević, H Berger, ... Physical Review B 99 (1), 014434, 2019 | 10 | 2019 |
Potential room-temperature multiferroicity in cupric oxide under high pressure W Lafargue-Dit-Hauret, D Braithwaite, AD Huxley, T Kimura, A Saúl, ... Physical Review B 103 (21), 214432, 2021 | 9 | 2021 |
Tuning of Thermometric Performances of Mixed Eu–Tb Metal–Organic Frameworks through Single‐Crystal Coordinating Solvent Exchange Reactions A Kourtellaris, W Lafargue‐Dit‐Hauret, F Massuyeau, C Latouche, ... Advanced Optical Materials 10 (21), 2200484, 2022 | 8 | 2022 |
First crystal structures of oxo-bridged [Cr III Ta V] dinuclear complexes: spectroscopic, magnetic and theoretical investigations of the Cr–O–Ta core LA Dubraja, M Jurić, W Lafargue-Dit-Hauret, D Pajić, A Zorko, ... New journal of chemistry 42 (13), 10912-10921, 2018 | 8 | 2018 |
Computational analysis on native and extrinsic point defects in YAG using the metaGGA SCAN method W Lafargue-Dit-Hauret, M Allix, B Viana, S Jobic, C Latouche Theoretical Chemistry Accounts 141 (10), 58, 2022 | 3 | 2022 |
Influence of the Chemical Pressure on the Magnetic Properties of the Mixed Anion Cuprates Cu2OX2 (X = Cl, Br, I) W Lafargue-Dit-Hauret, X Rocquefelte Computation 10 (5), 73, 2022 | 3 | 2022 |
First-principles calculations to identify key native point defects in Sr 4 Al 14 O 25 W Lafargue-Dit-Hauret, C Latouche, M Allix, B Viana, S Jobic Physical Chemistry Chemical Physics 24 (4), 2482-2490, 2022 | 3 | 2022 |
Magnetic structures of intermetallic compounds: Evolution to and RA Susilo, X Rocquefelte, JM Cadogan, E Bruyer, W Lafargue-Dit-Hauret, ... Physical Review B 99 (18), 184426, 2019 | 3 | 2019 |
Ab Initio Prediction of the Redox Potentials of 3d Transition Metals Embedded in a Semiconducting Host Lattice W Lafargue-Dit-Hauret, C Latouche, S Jobic The Journal of Physical Chemistry C 125 (7), 4267-4276, 2021 | 2 | 2021 |
Large and tunable spin-orbit effect of orbitals through structural cavities in crystals M Fava, W Lafargue-Dit-Hauret, AH Romero, E Bousquet Physical Review B 108 (20), L201112, 2023 | 1 | 2023 |
Ferroelectricity and chirality in the crystal M Fava, W Lafargue-Dit-Hauret, AH Romero, E Bousquet Physical Review B 109 (2), 024113, 2024 | | 2024 |
CHNO–Formylnitrene, Cyanic, Isocyanic, Fulminic, and Isofulminic Acids and their Interrelationships at DFT and CASPT2 Levels of Theory D Bégué, W Lafargue-Dit-Hauret, A Dargelos, C Wentrup The Journal of Physical Chemistry A 127 (43), 9088-9097, 2023 | | 2023 |