Fleur Legrain
Fleur Legrain
Research scientist, CEA Grenoble
Verified email at cea.fr
Title
Cited by
Cited by
Year
Insertion energetics of lithium, sodium, and magnesium in crystalline and amorphous titanium dioxide: a comparative first-principles study
F Legrain, O Malyi, S Manzhos
Journal of Power Sources 278, 197-202, 2015
682015
How chemical composition alone can predict vibrational free energies and entropies of solids
F Legrain, J Carrete, A van Roekeghem, S Curtarolo, N Mingo
Chemistry of Materials 29 (15), 6220-6227, 2017
582017
Aluminum doping improves the energetics of lithium, sodium, and magnesium storage in silicon: a first-principles study
F Legrain, S Manzhos
Journal of Power Sources 274, 65-70, 2015
532015
Comparative computational study of the energetics of Li, Na, and Mg storage in amorphous and crystalline silicon
F Legrain, OI Malyi, S Manzhos
Computational materials science 94, 214-217, 2014
532014
Materials screening for the discovery of new half-heuslers: machine learning versus ab initio methods
F Legrain, J Carrete, A van Roekeghem, GKH Madsen, N Mingo
The Journal of Physical Chemistry B 122 (2), 625-632, 2018
482018
Comparative computational study of the diffusion of Li, Na, and Mg in silicon including the effect of vibrations
F Legrain, OI Malyi, S Manzhos
Solid State Ionics 253, 157-163, 2013
412013
Amorphous (glassy) carbon, a promising material for sodium ion battery anodes: a combined first-principles and experimental study
F Legrain, J Sottmann, K Kotsis, S Gorantla, S Sartori, S Manzhos
The Journal of Physical Chemistry C 119 (24), 13496-13501, 2015
402015
AFLOW-ML: A RESTful API for machine-learning predictions of materials properties
E Gossett, C Toher, C Oses, O Isayev, F Legrain, F Rose, E Zurek, ...
Computational Materials Science 152, 134-145, 2018
342018
Doping of active electrode materials for electrochemical batteries: An electronic structure perspective
J Lüder, F Legrain, Y Chen, S Manzhos
MRS Communications 7 (3), 523-540, 2017
222017
A first-principles comparative study of lithium, sodium, and magnesium storage in pure and gallium-doped germanium: Competition between interstitial and substitutional sites
F Legrain, S Manzhos
The Journal of chemical physics 146 (3), 034706, 2017
182017
Comparison of alpha and beta tin for lithium, sodium, and magnesium storage: An ab initio study including phonon contributions
F Legrain, OI Malyi, C Persson, S Manzhos
The Journal of chemical physics 143 (20), 204701, 2015
152015
Understanding the difference in cohesive energies between alpha and beta tin in DFT calculations
F Legrain, S Manzhos
AIP Advances 6 (4), 045116, 2016
132016
The AFLOW fleet for materials discovery
C Toher, C Oses, D Hicks, E Gossett, F Rose, P Nath, D Usanmaz, ...
Handbook of Materials Modeling: Methods: Theory and Modeling, 1785-1812, 2020
102020
Vibrational properties of metastable polymorph structures by machine learning
F Legrain, A van Roekeghem, S Curtarolo, J Carrete, GKH Madsen, ...
Journal of Chemical Information and Modeling 58 (12), 2460-2466, 2018
72018
Highly accurate local pseudopotentials of Li, Na, and Mg for orbital free density functional theory
F Legrain, S Manzhos
Chemical Physics Letters 622, 99-103, 2015
62015
A comparative computational study of Li, Na, and Mg insertion in α-Sn
F Legrain, OI Malyi, S Manzhos
MRS Online Proc. Libr. Arch 1678, 2014
52014
Computational study of Mg insertion into amorphous silicon: advantageous energetics over crystalline silicon for Mg storage
F Legrain, OI Malyi, TL Tan, S Manzhos
MRS Proc 1540, 2013
42013
Aluminum doping improves the energetics of lithium, sodium, and magnesium storage in silicon
F Legrain, S Manzhos
arXiv preprint arXiv:1407.0545, 2014
22014
Role of inter-dopant interactions on the diffusion of Li and Na atoms in bulk Si anodes
TL Tan, OI Malyi, F Legrain, S Manzhos
MRS Online Proceedings Library Archive 1541, 2013
22013
Mg and K Insertion in Glassy Amorphous Carbon vs Graphite as Potential Anode Materials: an Ab Initio Study
F Legrain, K Kotsis, S Manzhos
MRS Advances 1 (45), 3069-3074, 2016
12016
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Articles 1–20