| Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019 | 811 | 2019 |
| Comparing molecules and solids across structural and alchemical space S De, AP Bartók, G Csányi, M Ceriotti Physical Chemistry Chemical Physics 18 (20), 13754-13769, 2016 | 785 | 2016 |
| Machine learning unifies the modeling of materials and molecules AP Bartók, S De, C Poelking, N Bernstein, JR Kermode, G Csányi, ... Science advances 3 (12), e1701816, 2017 | 734 | 2017 |
| Chemical shifts in molecular solids by machine learning FM Paruzzo, A Hofstetter, F Musil, S De, M Ceriotti, L Emsley Nature communications 9 (1), 4501, 2018 | 248 | 2018 |
| Machine learning for the structure–energy–property landscapes of molecular crystals F Musil, S De, J Yang, JE Campbell, GM Day, M Ceriotti Chemical science 9 (5), 1289-1300, 2018 | 220 | 2018 |
| Energy landscape of fullerene materials: a comparison of boron to boron nitride and carbon S De, A Willand, M Amsler, P Pochet, L Genovese, S Goedecker Physical review letters 106 (22), 225502, 2011 | 201 | 2011 |
| A foundation model for atomistic materials chemistry I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, ... arXiv preprint arXiv:2401.00096, 2023 | 151 | 2023 |
| Large-scale computational screening of molecular organic semiconductors using crystal structure prediction J Yang, S De, JE Campbell, S Li, M Ceriotti, GM Day Chemistry of Materials 30 (13), 4361-4371, 2018 | 110 | 2018 |
| Growth and Structural Properties of MgN (N = 10–56) Clusters: Density Functional Theory Study I Heidari, S De, SM Ghazi, S Goedecker, DG Kanhere The Journal of Physical Chemistry A 115 (44), 12307-12314, 2011 | 68 | 2011 |
| An assessment of the structural resolution of various fingerprints commonly used in machine learning B Parsaeifard, DS De, AS Christensen, FA Faber, E Kocer, S De, J Behler, ... Machine Learning: Science and Technology 2 (1), 015018, 2021 | 66 | 2021 |
| Machine learning-guided approach for studying solvation environments Y Basdogan, MC Groenenboom, E Henderson, S De, SB Rempe, ... Journal of chemical theory and computation 16 (1), 633-642, 2019 | 62 | 2019 |
| Mapping and classifying molecules from a high-throughput structural database D Sandip, M Felix, I Teresa, B Carsten, C Michele Journal of Cheminformatics 9, 6, 2017 | 48 | 2017 |
| Trap generation in IL and HK layers during BTI/TDDB stress in scaled HKMG N and P MOSFETs S Mukhopadhyay, K Joshi, V Chaudhary, N Goel, S De, RK Pandey, ... 2014 IEEE International Reliability Physics Symposium, GD. 3.1-GD. 3.11, 2014 | 44 | 2014 |
| Low-energy boron fullerenes: Role of disorder and potential synthesis pathways P Pochet, L Genovese, S De, S Goedecker, D Caliste, SA Ghasemi, K Bao, ... Physical Review B—Condensed Matter and Materials Physics 83 (8), 081403, 2011 | 42 | 2011 |
| Learning design rules for selective oxidation catalysts from high-throughput experimentation and artificial intelligence L Foppa, C Sutton, LM Ghiringhelli, S De, P Löser, SA Schunk, ... ACS catalysis 12 (4), 2223-2232, 2022 | 40 | 2022 |
| Relation between the dynamics of glassy clusters and characteristic features of their energy landscape S De, B Schaefer, A Sadeghi, M Sicher, DG Kanhere, S Goedecker Physical Review Letters 112 (8), 083401, 2014 | 38 | 2014 |
| Modeling high-entropy transition metal alloys with alchemical compression N Lopanitsyna, G Fraux, MA Springer, S De, M Ceriotti Physical Review Materials 7 (4), 045802, 2023 | 35 | 2023 |
| A comprehensive DC/AC model for ultra-fast NBTI in deep EOT scaled HKMG p-MOSFETs N Goel, S Mukhopadhyay, N Nanaware, S De, RK Pandey, K Murali, ... 2014 IEEE International Reliability Physics Symposium, 6A. 4.1-6A. 4.12, 2014 | 33 | 2014 |
| Understanding process impact of hole traps and NBTI in HKMG p-MOSFETs using measurements and atomistic simulations S Mahapatra, S De, K Joshi, S Mukhopadhyay, RK Pandey, K Murali IEEE electron device letters 34 (8), 963-965, 2013 | 29 | 2013 |
| The effect of ionization on the global minima of small and medium sized silicon and magnesium clusters S De, SA Ghasemi, A Willand, L Genovese, D Kanhere, S Goedecker The Journal of chemical physics 134 (12), 2011 | 29 | 2011 |
Michele CeriottiAssociate Professor at EPFL, Institute of MaterialsVerified email at epfl.ch