| Representation of ion–protein interactions using the drude polarizable force-field H Li, V Ngo, MC Da Silva, DR Salahub, K Callahan, B Roux, SY Noskov The Journal of Physical Chemistry B 119 (29), 9401-9416, 2015 | 127 | 2015 |
| Self-consistent potential correction for charged periodic systems M Chagas da Silva, M Lorke, B Aradi, M Farzalipour Tabriz, T Frauenheim, ... Physical review letters 126 (7), 076401, 2021 | 67 | 2021 |
| Quantum effects in cation interactions with first and second coordination shell ligands in metalloproteins V Ngo, MC da Silva, M Kubillus, H Li, B Roux, M Elstner, Q Cui, ... Journal of Chemical Theory and Computation 11 (10), 4992-5001, 2015 | 57 | 2015 |
| 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 |
| Selective ion binding and transport by membrane proteins–A computational perspective HR Zhekova, V Ngo, MC da Silva, D Salahub, S Noskov Coordination Chemistry Reviews 345, 108-136, 2017 | 43 | 2017 |
| First-principles calculations of the structural, mechanical, electronic and bonding properties of (CrB2) n CrAl with n= 1, 2, 3 X Li, MC da Silva, DR Salahub Journal of Alloys and Compounds 698, 291-303, 2017 | 35 | 2017 |
| LiCl solvation in N-methyl-acetamide (NMA) as a model for understanding Li+ binding to an amide plane N Manin, MC da Silva, I Zdravkovic, O Eliseeva, A Dyshin, O Yaşar, ... Physical Chemistry Chemical Physics 18 (5), 4191-4200, 2016 | 28 | 2016 |
| 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 |
| 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 |
| An adaptive design approach for defects distribution modeling in materials from first-principle calculations M Pierre Lourenço, A dos Santos Anastácio, A L. da Rosa, T Frauenheim, ... Journal of Molecular Modeling 26 (7), 1-12, 2020 | 17 | 2020 |
| Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond B Herzog, MC da Silva, B Casier, M Badawi, F Pascale, T Bucko, ... Journal of Chemical Theory and Computation 18 (3), 1382, 2022 | 14 | 2022 |
| Electronic properties of carbon nanotubes complexed with a DNA nucleotide M Chehelamirani, MC da Silva, DR Salahub Physical Chemistry Chemical Physics 19 (10), 7333-7342, 2017 | 9 | 2017 |
| Electronic Properties and Charge Transfer of Topologically Protected States in Hybrid Bismuthene Layers AL da Rosa, EN Lima, MC da Silva, RB Pontes, JS de Almeida, ... Journal of Physical Chemistry C 124 (21), 11708–11715, 2020 | 8 | 2020 |
| 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 |
| Exploring charge density distribution and electronic properties of hybrid organic-germanium layers FB de Oliveira, EN Lima, MC da Silva, AL da Rosa, T Frauenheim Physical Chemistry Chemical Physics 22 (38), 22055-22065, 2020 | 4 | 2020 |
| Tuning electronic and optical properties of bismuth monolayers by molecular adsorption AL da Rosa, EN Lima, MC da Silva, RB Pontes, TM Schmidt, ... Surface Science 710, 121849, 2021 | 2 | 2021 |
| Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids B Casier, M Chagas da Silva, M Badawi, F Pascale, T Bučko, S Lebègue, ... Journal of Computational Chemistry 42 (20), 1390-1401, 2021 | 2 | 2021 |
| Stability and electronic, structural, and mechanical properties of nanostructured clay minerals: A SCC-DFTB study MP Lourenco, MC Da Silva, L Guimaraes, HA Duarte 245th National Spring Meeting of the American-Chemical-Society (ACS …, 2013 | | 2013 |