| Greenhouse gases assessment of soybean cultivation steps in southern Brazil VG Maciel, RB Zortea, IB Grillo, CML Ugaya, S Einloft, M Seferin Journal of Cleaner Production 131, 747-753, 2016 | 41 | 2016 |
| 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 | 22 | 2020 |
| A higher flexibility at the SARS-CoV-2 main protease active site compared to SARS-CoV and its potentialities for new inhibitor virtual screening targeting multi-conformers REO Rocha, EJF Chaves, PHC Fischer, LSC Costa, IB Grillo, ... Journal of Biomolecular Structure and Dynamics 40 (19), 9214-9234, 2022 | 15 | 2022 |
| 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 |
| Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives Y Kaya, A Erçağ, G Serdaroğlu, S Kaya, IB Grillo, GB Rocha Journal of Molecular Structure 1244, 131224, 2021 | 13 | 2021 |
| The effect of an electron-withdrawing group in the imidazolium cation: the case of nitro-functionalized imidazolium salts as acidic catalysts for the acetylation of glycerol EM Morais, IB Grillo, HK Stassen, M Seferin, JD Scholten New Journal of Chemistry 42 (13), 10774-10783, 2018 | 11 | 2018 |
| 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 |
| Thermochemical and quantum descriptor calculations for gaining insight into ricin toxin A (RTA) inhibitors A Rocha-Santos, EJF Chaves, IB Grillo, AS de Freitas, DAM Araújo, ... ACS omega 6 (13), 8764-8777, 2021 | 8 | 2021 |
| Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors IB Grillo, JFR Bachega, LFSM Timmers, RA Caceres, ON de Souza, ... Journal of Molecular Modeling 26 (11), 1-12, 2020 | 8 | 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 |
| Multivariate statistical evaluation of ionic liquids features for CO2 capture IB Grillo, S Einloft, M Seferin Energy Procedia 114, 86-94, 2017 | 5 | 2017 |
| Avaliação Estatística dos Inventários do ciclo de vida da produção de soja no Brasil IB Grillo, VG Maciel, RB Zortea, M Seferin LLALCA Revista Latino-Americana em Avaliação do Ciclo de Vida, 2017 | 5 | 2017 |
| Assessing Thermodynamic Data of CO2 capture by Ionic Liquids through Hard and Soft Base THeory IB Grillo, S Einloft, M Seferin Energy Procedia 114, 81-85, 2017 | 2 | 2017 |
| Exploring the Electronic Structure of Knotted Proteins: The Case of Two Ornithine Transcarbamylase Family JCA Silva, IB Grillo, GA Urquiza-Carvalho, GB Rocha | | 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 |
| Estudo da computação de descritores de reatividade de um sistema polipeptídico usando hamiltonianos semi-empírico IB Grillo Universidade Federal da Paraíba, 2019 | | 2019 |
| Comparação do Desempenho Ambiental de Três Materiais de Cabedal para Calçados: Uma Abordagem de Ciclo de Vida. VM Malfatti, IB Grillo, VG MACIEL, M Seferin Anais do V Congresso Brasileiro de Gestão e Avaliação do Ciclo de Vida, 2016 …, 2016 | | 2016 |
| Study of Local Reactivity of Ricin Toxic A chain Based on Conceptual Density Functional Theory IBG PG | | |
Gerd Bruno RochaProfessor and Researcher at Department of Chemistry, Federal University of Paraiba - UFPBBestätigte E-Mail-Adresse bei quimica.ufpb.br
