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Fleur Legrain
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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
1272017
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
962015
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
902018
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
872018
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
812014
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
672015
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
652015
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
552013
Understanding the difference in cohesive energies between alpha and beta tin in DFT calculations
F Legrain, S Manzhos
AIP Advances 6 (4), 2016
332016
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
322017
The AFLOW fleet for materials discovery
C Toher, C Oses, D Hicks, E Gossett, F Rose, P Nath, D Usanmaz, ...
arXiv preprint arXiv:1712.00422, 2017
292017
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), 2017
232017
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), 2015
232015
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
192018
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
172015
A comparative computational study of Li, Na, and Mg insertion in α-Sn
F Legrain, OI Malyi, S Manzhos
MRS Online Proceedings Library (OPL) 1678, mrss14-1678-n09-06, 2014
82014
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 Online Proceedings Library (OPL) 1540, mrss13-1540-e03-06, 2013
42013
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
32016
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 (OPL) 1541, mrss13-1541-f06-13, 2013
22013
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