| GPU linear algebra libraries and GPGPU programming for accelerating MOPAC semiempirical quantum chemistry calculations JDC Maia, GA Urquiza Carvalho, CP Mangueira Jr, SR Santana, ... Journal of chemical theory and computation 8 (9), 3072-3081, 2012 | 304 | 2012 |
| Elucidating enzymatic catalysis using fast quantum chemical descriptors IB Grillo, GA Urquiza-Carvalho, JFR Bachega, GB Rocha Journal of Chemical Information and Modeling 60 (2), 578-591, 2020 | 24 | 2020 |
| Semiempirical methods do Fukui functions: Unlocking a modeling framework for biosystems IB Grillo, GA Urquiza‐Carvalho, EJF Chaves, GB Rocha Journal of Computational Chemistry 41 (9), 862-873, 2020 | 15 | 2020 |
| Perylene bisimide cyclophanes: Structure–property relationships upon variation of the cavity size J Rühe, D Bialas, P Spenst, AM Krause, F Würthner Organic Materials 2 (02), 149-158, 2020 | 14 | 2020 |
| The complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling GHL Munguba, GA Urquiza-Carvalho, FT Silva, AM Simas Scientific Reports 11 (1), 21493, 2021 | 12 | 2021 |
| Assessment of semiempirical enthalpy of formation in solution as an effective energy function to discriminate native‐like structures in protein decoy sets GA Urquiza‐Carvalho, WD Fragoso, GB Rocha Journal of Computational Chemistry 37 (21), 1962-1972, 2016 | 10 | 2016 |
| PRIMoRDiA: A software to explore reactivity and electronic structure in large biomolecules IB Grillo, GA Urquiza-Carvalho, GB Rocha Journal of Chemical Information and Modeling 60 (12), 5885-5890, 2020 | 9 | 2020 |
| Quantum chemical descriptors based on semiempirical methods for large biomolecules IB Grillo, GA Urquiza-Carvalho, GB Rocha The Journal of Chemical Physics 158 (20), 2023 | 5 | 2023 |
| Efficient algorithm for expanding theoretical electron densities in canterakis–zernike functions GA Urquiza‐Carvalho, GB Rocha, R López Journal of Computational Chemistry 39 (24), 2022-2032, 2018 | 2 | 2018 |
| Exploring the electronic structure of knotted proteins: the case of two ornithine transcarbamylase family JC Alves Silva, I Barden Grillo, G A. Urquiza-Carvalho, G Bruno Rocha Journal of Molecular Modeling 30 (8), 265, 2024 | | 2024 |
| Quantum chemical descriptors as a modeling framework for large biological structures IB Grillo, GA Urquiza-Carvalho, GB Rocha Chemical Reactivity, 59-88, 2023 | | 2023 |
