| Recent advances and applications of machine learning in solid-state materials science J Schmidt, MRG Marques, S Botti, MAL Marques npj computational materials 5 (1), 83, 2019 | 1926 | 2019 |
| Density-based mixing parameter for hybrid functionals MAL Marques, J Vidal, MJT Oliveira, L Reining, S Botti Physical Review B—Condensed Matter and Materials Physics 83 (3), 035119, 2011 | 427 | 2011 |
| Direct-bandgap emission from hexagonal Ge and SiGe alloys EMT Fadaly, A Dijkstra, JR Suckert, D Ziss, MAJ Van Tilburg, C Mao, ... Nature 580 (7802), 205-209, 2020 | 361 | 2020 |
| Crystal structure of cold compressed graphite M Amsler, JA Flores-Livas, L Lehtovaara, F Balima, SA Ghasemi, ... Physical review letters 108 (6), 065501, 2012 | 360 | 2012 |
| Predicting the thermodynamic stability of solids combining density functional theory and machine learning J Schmidt, J Shi, P Borlido, L Chen, S Botti, MAL Marques Chemistry of Materials 29 (12), 5090-5103, 2017 | 347 | 2017 |
| Stability and electronic properties of new inorganic perovskites from high-throughput ab initio calculations S Körbel, MAL Marques, S Botti Journal of Materials Chemistry C 4 (15), 3157-3167, 2016 | 339 | 2016 |
| Time-dependent density-functional theory for extended systems S Botti, A Schindlmayr, R Del Sole, L Reining Reports on Progress in Physics 70 (3), 357, 2007 | 274 | 2007 |
| Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory S Botti, F Sottile, N Vast, V Olevano, L Reining, HC Weissker, A Rubio, ... Physical Review B 69 (15), 155112, 2004 | 274 | 2004 |
| Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning P Borlido, J Schmidt, AW Huran, F Tran, MAL Marques, S Botti npj Computational Materials 6 (1), 1-17, 2020 | 262 | 2020 |
| Large-scale benchmark of exchange–correlation functionals for the determination of electronic band gaps of solids P Borlido, T Aull, AW Huran, F Tran, MAL Marques, S Botti Journal of chemical theory and computation 15 (9), 5069-5079, 2019 | 258 | 2019 |
| Origin of the optical contrast in phase-change materials W Wełnic, S Botti, L Reining, M Wuttig Physical review letters 98 (23), 236403, 2007 | 206 | 2007 |
| Strong Interplay between Structure and Electronic Properties in : <?format ?>A First-Principles Study J Vidal, S Botti, P Olsson, JF Guillemoles, L Reining Physical review letters 104 (5), 056401, 2010 | 180 | 2010 |
| Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications S Botti, JA Flores-Livas, M Amsler, S Goedecker, MAL Marques Physical Review B—Condensed Matter and Materials Physics 86 (12), 121204, 2012 | 179 | 2012 |
| Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods S Botti, D Kammerlander, MAL Marques Applied Physics Letters 98 (24), 2011 | 159 | 2011 |
| Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper) polarizabilities X Andrade, S Botti, MAL Marques, A Rubio The Journal of chemical physics 126 (18), 2007 | 158 | 2007 |
| Roadmap on machine learning in electronic structure HJ Kulik, T Hammerschmidt, J Schmidt, S Botti, MAL Marques, M Boley, ... Electronic Structure 4 (2), 023004, 2022 | 150 | 2022 |
| Prediction of stable nitride perovskites R Sarmiento-Perez, TFT Cerqueira, S Körbel, S Botti, MAL Marques Chemistry of Materials 27 (17), 5957-5963, 2015 | 143 | 2015 |
| Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules S Körbel, P Boulanger, I Duchemin, X Blase, MAL Marques, S Botti Journal of chemical theory and computation 10 (9), 3934-3943, 2014 | 121 | 2014 |
| Crystal graph attention networks for the prediction of stable materials J Schmidt, L Pettersson, C Verdozzi, S Botti, MAL Marques Science advances 7 (49), eabi7948, 2021 | 115 | 2021 |
| High-pressure structures of disilane and their superconducting properties JA Flores-Livas, M Amsler, TJ Lenosky, L Lehtovaara, S Botti, ... Physical review letters 108 (11), 117004, 2012 | 115 | 2012 |
Miguel Alexandre Lopes MarquesRC-FEMS, ICAMS, and Faculty of Mechanical Engineering, Ruhr University BochumVerified email at rub.de
