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
336 2017 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
245 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
241 2019 Validation of pseudopotential calculations for the electronic band gap of solids P Borlido, J Doumont, F Tran, MAL Marques, S Botti
Journal of chemical theory and computation 16 (6), 3620-3627, 2020
46 2020 Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials J Schmidt, N Hoffmann, HC Wang, P Borlido, PJMA Carriço, ...
Advanced Materials 35 (22), 2210788, 2023
42 2023 Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionals F Tran, J Doumont, L Kalantari, P Blaha, T Rauch, P Borlido, S Botti, ...
The Journal of Chemical Physics 155 (10), 2021
34 2021 Local hybrid density functional for interfaces P Borlido, MAL Marques, S Botti
Journal of Chemical Theory and Computation 14 (2), 939-947, 2018
32 2018 The ground state of two-dimensional silicon P Borlido, C Roedl, MAL Marques, S Botti
2D Materials 5 (3), 035010, 2018
31 2018 Structural prediction of two-dimensional materials under strain P Borlido, C Steigemann, NN Lathiotakis, MAL Marques, S Botti
2D Materials 4 (4), 045009, 2017
23 2017 Anisotropic layered Bi2 Te3 -In2 Te3 composites: control of interface density for tuning of thermoelectric properties D Liu, X Li, PMC Borlido, S Botti, R Schmechel, M Rettenmayr
Scientific Reports 7 (1), 43611, 2017
23 2017 From pseudo-direct hexagonal germanium to direct silicon-germanium alloys P Borlido, JR Suckert, J Furthmüller, F Bechstedt, S Botti, C Rödl
Physical Review Materials 5 (11), 114604, 2021
21 2021 Structural prediction of stabilized atomically thin tin layers P Borlido, AW Huran, MAL Marques, S Botti
npj 2D Materials and Applications 3 (1), 21, 2019
14 2019 Novel two-dimensional silicon–carbon binaries by crystal structure prediction P Borlido, AW Huran, MAL Marques, S Botti
Physical Chemistry Chemical Physics 22 (16), 8442-8449, 2020
11 2020 Searching for ductile superconducting Heusler X2 YZ compounds N Hoffmann, TFT Cerqueira, P Borlido, A Sanna, J Schmidt, MAL Marques
npj Computational Materials 9 (1), 138, 2023
7 2023 Ensemble averages of ab initio optical, transport, and thermoelectric properties of hexagonal P Borlido, F Bechstedt, S Botti, C Rödl
Physical Review Materials 7 (1), 014602, 2023
6 2023 High-refractive-index materials screening from machine learning and ab initio methods PJMA Carriço, M Ferreira, TFT Cerqueira, F Nogueira, P Borlido
Physical Review Materials 8 (1), 015201, 2024
5 2024 A global-optimization study of the phase diagram of free-standing hydrogenated two-dimensional silicon P Borlido, MAL Marques, S Botti
The Journal of Physical Chemistry C 125 (11), 6298-6305, 2021
5 2021 Computational screening of materials with extreme gap deformation potentials P Borlido, J Schmidt, HC Wang, S Botti, MAL Marques
npj Computational Materials 8 (1), 156, 2022
4 2022 Bishop's hat silicene: a planar square silicon bilayer decorated with adatoms P Borlido, MAL Marques, S Botti
Physical Chemistry Chemical Physics 23 (31), 16942-16947, 2021
2021 
Silvana BottiRC-FEMS and Faculty of Physics, Ruhr University Bochum, GermanyEmail verificata su rub.de
