| Density functional theory study of π-aromatic interaction of benzene, phenol, catechol, dopamine isolated dimers and adsorbed on graphene surface EE de Moraes, MZ Tonel, SB Fagan, MC Barbosa Journal of molecular modeling 25 (10), 302, 2019 | 58 | 2019 |
| Influence of magnetite incorporation into chitosan on the adsorption of the methotrexate and in vitro cytotoxicity FS Bruckmann, A Rossato Viana, MZ Tonel, SB Fagan, WJS Garcia, ... Environmental Science and Pollution Research 29 (46), 70413-70434, 2022 | 40 | 2022 |
| A first-principles study of the interaction of doxorubicin with graphene MZ Tonel, MO Martins, I Zanella, RB Pontes, SB Fagan Computational and Theoretical Chemistry 1115, 270-275, 2017 | 30 | 2017 |
| Interactions of graphene derivatives with glutamate-neurotransmitter: a parallel first principles-docking investigation MZ Tonel, M González-Durruthy, I Zanella, SB Fagan Journal of Molecular Graphics and Modelling 88, 121-127, 2019 | 21 | 2019 |
| Highly furosemide uptake employing magnetic graphene oxide: DFT modeling combined to experimental approach GO Vargas, C Schnorr, FB Nunes, T da Rosa Salles, MZ Tonel, SB Fagan, ... Journal of Molecular Liquids 379, 121652, 2023 | 16 | 2023 |
| The influence of the concentration and adsorption sites of different chemical groups on graphene through first principles simulations MZ Tonel, IV Lara, I Zanella, SB Fagan Physical Chemistry Chemical Physics 19 (40), 27374-27383, 2017 | 16 | 2017 |
| Cytoprotection of lipoic acid against toxicity induced by saxitoxin in hippocampal cell line HT-22 through in silico modeling and in vitro assays P Ramos, M Schmitz, S Gama, A Portantiolo, MG Durruthy, ... Toxicology 393, 171-184, 2018 | 13 | 2018 |
| Graphene oxide and flavonoids as potential inhibitors of the spike protein of SARS-CoV-2 variants and interaction between ligands: A parallel study of molecular docking and DFT JV Schultz, MZ Tonel, MO Martins, SB Fagan Structural Chemistry 34 (5), 1857-1867, 2023 | 10 | 2023 |
| Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene MZ Tonel, I Zanella, SB Fagan Journal of Molecular Modeling 27 (6), 193, 2021 | 10 | 2021 |
| Atomistic model derived from ab initio calculations tested in Benzene–Benzene interaction potential EE de Moraes, MZ Tonel, SB Fagan, MC Barbosa Physica A: Statistical Mechanics and its Applications 537, 122679, 2020 | 9 | 2020 |
| Interaction of single‐walled carbon nanotubes and saxitoxin: Ab initio simulations and biological responses in hippocampal cell line HT‐22 P Ramos, M Schmitz, D Filgueira, AP Votto, M Durruthy, M Gelesky, ... Environmental toxicology and chemistry 36 (7), 1728-1737, 2017 | 9 | 2017 |
| A novel and green extraction strategy for sensitive determination of phthalates in aqueous samples: Analytical and computational studies SS Saini, SB Fagan, MZ Tonel Microchemical Journal 166, 106227, 2021 | 6 | 2021 |
| Ab initio study of water anchored in graphene pristine and vacancy-type defects MZ Tonel, JPK Abal, SB Fagan, MC Barbosa Journal of Molecular Modeling 29 (7), 198, 2023 | 2 | 2023 |
| Molecules with biological interest adsorbed on carbon nanostructures MZ Tonel, VM de Menezes, I Zanella, SB Fagan Carbon Nanomaterials as Adsorbents for Environmental and Biological …, 2015 | 2 | 2015 |
| Adsorção física do fulereno com o 5-Fluoruoracil: um estudo teórico L Goulart, MZ Tonel, J Rossato Disciplinarum Scientia| Naturais e Tecnológicas 16 (2), 161-168, 2015 | 2 | 2015 |
| Phthalates Adsorption on Nanostructures for Environmental Remediation: an ab initio Study MZ Tonel, J Schemmer, LO Vendrame, I Zanella, SB Fagan Journal of the Brazilian Chemical Society 35 (12), e-20240134, 2024 | 1 | 2024 |
| Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis AF Dos Santos, MO Martins, J Lameira, J de Oliveira Araújo, MS Frizzo, ... Journal of Molecular Modeling 29 (8), 235, 2023 | 1 | 2023 |
| Estudo ab initio das propriedades estruturais eletrônicas e magnéticas do grafeno carboxilado MZ Tonel, J Rossato, SB Fagan, I Zanella Disciplinarum Scientia| Naturais e Tecnológicas 14 (1), 131-137, 2013 | 1 | 2013 |
| Adsorção de doxorrubicina em grafeno: um estudo de primeiros princípios MZ Tonel | 1 | 2013 |
| Density functional theory study of the interaction between the surface of graphene and M-phthalocyanines (M= Fe, Cu or Mn) SC Schwarz, MZ Tonel, I Zanella, SB Fagan Structural Chemistry 35 (1), 181-190, 2024 | | 2024 |
