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 | 127 | 2017 |
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 | 96 | 2015 |
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 | 90 | 2018 |
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 | 87 | 2018 |
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 | 81 | 2014 |
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 | 67 | 2015 |
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 | 65 | 2015 |
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 | 55 | 2013 |
Understanding the difference in cohesive energies between alpha and beta tin in DFT calculations F Legrain, S Manzhos AIP Advances 6 (4), 2016 | 33 | 2016 |
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 | 32 | 2017 |
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 | 29 | 2017 |
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 | 23 | 2017 |
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 | 23 | 2015 |
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 | 19 | 2018 |
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 | 17 | 2015 |
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 | 8 | 2014 |
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 | 4 | 2013 |
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 | 3 | 2016 |
Aluminum doping improves the energetics of lithium, sodium, and magnesium storage in silicon F Legrain, S Manzhos arXiv preprint arXiv:1407.0545, 2014 | 2 | 2014 |
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 | 2 | 2013 |