| Stability and Effects of Subsurface Oxygen in Oxide-Derived Cu Catalyst for CO2 Reduction C Liu, MP Lourenço, S Hedström, F Cavalca, O Diaz-Morales, ... The Journal of Physical Chemistry C 121 (45), 25010-25017, 2017 | 115 | 2017 |
| Structural, electronic, and mechanical properties of single-walled chrysotile nanotube models MP Lourenco, C de Oliveira, AF Oliveira, L Guimaraes, HA Duarte The Journal of Physical Chemistry C 116 (17), 9405-9411, 2012 | 55 | 2012 |
| Nanotubes with well-defined structure: single-and double-walled imogolites MP Lourenco, L Guimaraes, MC Da Silva, C De Oliveira, T Heine, ... The Journal of Physical Chemistry C 118 (11), 5945-5953, 2014 | 54 | 2014 |
| Stability, structure, and electronic properties of the pyrite/arsenopyrite solid–solid interface–A DFT study EC Dos Santos, MP Lourenço, LGM Pettersson, HA Duarte The Journal of Physical Chemistry C 121 (14), 8042-8051, 2017 | 53 | 2017 |
| Imogolite-like nanotubes: structure, stability, electronic and mechanical properties of the phosphorous and arsenic derivatives L Guimaraes, YN Pinto, MP Lourenço, HA Duarte Physical Chemistry Chemical Physics 15 (12), 4303-4309, 2013 | 35 | 2013 |
| Clay mineral nanotubes: stability, structure and properties HA Duarte, MP Lourenço, T Heine, L Guimarães Stoichiometry and materials science—When numbers matter, 3-24, 2012 | 33 | 2012 |
| FASP: a framework for automation of Slater–Koster file parameterization MP Lourenço, MC da Silva, AF Oliveira, MC Quintão, HA Duarte Theoretical Chemistry Accounts 135, 1-12, 2016 | 23 | 2016 |
| Accurate SCC-DFTB parametrization for bulk water MP Lourenco, EC Dos Santos, LGM Pettersson, HA Duarte Journal of Chemical Theory and Computation 16 (3), 1768-1778, 2020 | 22 | 2020 |
| Benzocaine Complexation with p‐Sulfonic Acid Calix[n]arene: Experimental (1H‐NMR) and Theoretical Approaches LM Arantes, EVV Varejao, KJ Pelizzaro‐Rocha, CMS Cereda, E de Paula, ... Chemical biology & drug design 83 (5), 550-559, 2014 | 21 | 2014 |
| Structural, electronic, and mechanical properties of inner surface modified imogolite nanotubes MC da Silva, EC dos Santos, MP Lourenco, MP Gouvea, HA Duarte Frontiers in Materials 2, 16, 2015 | 20 | 2015 |
| Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters BRL Galvao, LP Viegas, DR Salahub, MP Lourenço Journal of Molecular Modeling 26, 1-8, 2020 | 19 | 2020 |
| A new active learning approach for global optimization of atomic clusters MP Lourenco, BRL Galvao, L Barrios Herrera, J Hostaš, A Tchagang, ... Theoretical Chemistry Accounts 140 (6), 62, 2021 | 18 | 2021 |
| An adaptive design approach for defects distribution modeling in materials from first-principle calculations MP Lourenço, A dos Santos Anastácio, AL Rosa, T Frauenheim, ... Journal of molecular modeling 26, 1-12, 2020 | 16 | 2020 |
| GAMaterial—A genetic‐algorithm software for material design and discovery MP Lourenço, J Hostaš, LB Herrera, P Calaminici, AM Köster, ... Journal of Computational Chemistry 44 (7), 814-823, 2023 | 14 | 2023 |
| Hexatetra-Carbon: A Novel Two-Dimensional Semiconductor Allotrope of Carbon M Naseri, J Jalilian, DR Salahub, MP Lourenço, G Rezaei Computation 10 (2), 19, 2022 | 12 | 2022 |
| Taking the multiplicity inside the loop: active learning for structural and spin multiplicity elucidation of atomic clusters MP Lourenço, LB Herrera, J Hostaš, P Calaminici, AM Köster, ... Theoretical Chemistry Accounts 140, 1-10, 2021 | 12 | 2021 |
| Automatic structural elucidation of vacancies in materials by active learning MP Lourenço, LB Herrera, J Hostaš, P Calaminici, AM Köster, ... Physical Chemistry Chemical Physics 24 (41), 25227-25239, 2022 | 10 | 2022 |
| A new active learning approach for adsorbate–substrate structural elucidation in silico MP Lourenço, LB Herrera, J Hostaš, P Calaminici, AM Köster, ... Journal of Molecular Modeling 28 (6), 178, 2022 | 8 | 2022 |
| Perovskenes: two-dimensional perovskite-type monolayer materials predicted by first-principles calculations M Naseri, S Amirian, M Faraji, MA Rashid, MP Lourenço, V Thangadurai, ... Physical Chemistry Chemical Physics 26 (2), 946-957, 2024 | 6 | 2024 |
| Structural, mechanical and electronic properties of nano-fibriform silica and its organic functionalization by dimethyl silane: a SCC-DFTB approach MC Da Silva, EC Dos Santos, MP Lourenço, HA Duarte Journal of molecular modeling 19, 1995-2005, 2013 | 6 | 2013 |
