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
1950 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
426 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
375 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
353 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
345 2016 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
279 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
277 2020 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
275 2007 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
265 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
209 2007 Strong Interplay between Structure and Electronic Properties in J Vidal, S Botti, P Olsson, JF Guillemoles, L Reining
Physical review letters 104 (5), 056401, 2010
183 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
180 2012 Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods S Botti, D Kammerlander, MAL Marques
Applied Physics Letters 98 (24), 2011
162 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
156 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
154 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
148 2015 Recent advances and applications of machine learning in solid-state materials science. npj Computational Materials, 5 (1), 83 J Schmidt, MRG Marques, S Botti, MAL Marques
URL http://dx. doi. org/10.1038/s41524-019-0221-0, 2019
126 2019 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
122 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
114 2021 
Miguel Alexandre Lopes MarquesRC-FEMS, ICAMS, and Faculty of Mechanical Engineering, Ruhr University BochumEmail được xác minh tại rub.de
