Mariana Zancan Tonel
Mariana Zancan Tonel
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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, 1-15, 2019
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
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
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
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
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
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
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
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
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
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, 1-11, 2023
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
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
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
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), 1-10, 2023
Adsorção de doxorrubicina em grafeno: um estudo de primeiros princípios
MZ Tonel
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
Adsorção de doxorrubicina em grafeno: um estudo de primeiros princípios
MZ Tonel
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
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, 1-10, 2023
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