| Prediction of stable nitride perovskites R Sarmiento-Pérez, TFT Cerqueira, S Körbel, S Botti, MAL Marques Chemistry of Materials 27 (17), 5957-5963, 2015 | 126 | 2015 |
| Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction TFT Cerqueira, S Lin, M Amsler, S Goedecker, S Botti, MAL Marques Chemistry of Materials 27 (13), 4562-4573, 2015 | 72 | 2015 |
| High-throughput search of ternary chalcogenides for p-type transparent electrodes J Shi, TFT Cerqueira, W Cui, F Nogueira, S Botti, MAL Marques Scientific reports 7 (1), 43179, 2017 | 68 | 2017 |
| From mesoscale to nanoscale mechanics in single-wall carbon nanotubes AC Torres-Dias, TFT Cerqueira, W Cui, MAL Marques, S Botti, D Machon, ... Carbon 123, 145-150, 2017 | 55 | 2017 |
| Density-functional tight-binding study of the collapse of carbon nanotubes under hydrostatic pressure TFT Cerqueira, S Botti, A San-Miguel, MAL Marques Carbon 69, 355-360, 2014 | 48 | 2014 |
| Pressure-induced radial collapse in few-wall carbon nanotubes: A combined theoretical and experimental study RS Alencar, W Cui, AC Torres-Dias, TFT Cerqueira, S Botti, MAL Marques, ... Carbon 125, 429-436, 2017 | 36 | 2017 |
| Radial collapse of carbon nanotubes for conductivity optimized polymer composites F Balima, S Le Floch, C Adessi, TFT Cerqueira, N Blanchard, R Arenal, ... Carbon 106, 64-73, 2016 | 34 | 2016 |
| Materials design on-the-fly TFT Cerqueira, R Sarmiento-Pérez, M Amsler, F Nogueira, S Botti, ... Journal of Chemical Theory and Computation 11 (8), 3955-3960, 2015 | 31 | 2015 |
| Sodium–gold binaries: novel structures for ionic compounds from an ab initio structural search R Sarmiento-Pérez, TFT Cerqueira, I Valencia-Jaime, M Amsler, ... New Journal of Physics 15 (11), 115007, 2013 | 31 | 2013 |
| 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 | 22* | 2023 |
| A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals J Schmidt, HC Wang, TFT Cerqueira, S Botti, MAL Marques Scientific Data 9 (1), 64, 2022 | 21 | 2022 |
| Prediction and synthesis of a non-zintl silicon clathrate TFT Cerqueira, S Pailhes, R Debord, VM Giordano, R Viennois, J Shi, ... Chemistry of Materials 28 (11), 3711-3717, 2016 | 21 | 2016 |
| Novel phases of lithium-aluminum binaries from first-principles structural search R Sarmiento-Pérez, TFT Cerqueira, I Valencia-Jaime, M Amsler, ... The Journal of Chemical Physics 142 (2), 024710, 2015 | 20 | 2015 |
| The crystal structure of p-type transparent conductive oxide CuBO2 TFT Cerqueira, R Sarmiento-Pérez, F Trani, M Amsler, S Goedecker, ... Mrs Communications 3 (3), 157-160, 2013 | 19 | 2013 |
| Nanostructured water and carbon dioxide inside collapsing carbon nanotubes at high pressure W Cui, TFT Cerqueira, S Botti, MAL Marques, A San-Miguel Physical Chemistry Chemical Physics 18 (29), 19926-19932, 2016 | 18 | 2016 |
| Benchmarking the AK13 Exchange Functional: Ionization Potentials and Electron Affinities TFT Cerqueira, MJT Oliveira, MAL Marques Journal of Chemical Theory and Computation 10 (12), 5625-5629, 2014 | 17 | 2014 |
| Superconductivity in antiperovskites N Hoffmann, TFT Cerqueira, J Schmidt, MAL Marques npj Computational Materials 8 (1), 150, 2022 | 12 | 2022 |
| High-pressure phases of from the combination of Raman scattering and ab initio structural search V Balédent, TTF Cerqueira, R Sarmiento-Pérez, A Shukla, C Bellin, ... Physical Review B 97 (2), 024107, 2018 | 11 | 2018 |
| Sampling the Materials Space for Conventional Superconducting Compounds TFT Cerqueira, A Sanna, MAL Marques Advanced Materials 36 (1), 2307085, 2024 | 7* | 2024 |
| Prediction of ambient pressure conventional superconductivity above 80 K in hydride compounds A Sanna, TFT Cerqueira, YW Fang, I Errea, A Ludwig, MAL Marques npj Computational Materials 10 (1), 44, 2024 | 2* | 2024 |
Miguel Alexandre Lopes MarquesRC-FEMS and Faculty of Mechanical Engineering, Ruhr University BochumVerified email at rub.de
