国家/地区 Brazil（8）
关键词 DENSITY FUNCTIONAL .（4） CARBON NANOMATERIAL（3） GRAPHENE（3）
COMPUTATIONAL SIMUL.（2）
出版物 JOURNAL OF MOLECULA.（3）
出版时间 2023（3） 2017（2） 2019（2）
机构 CTR UNIV FRA.（2） UNIV FED RIO.（2）
作者 TONEL MZ（8）

Density functional theory study of pi-aromatic interaction of benzene, phenol, catechol, dopamine isolated dimers and adsorbed on graphene surface

JOURNAL OF MOLECULAR MODELING

DE MORAES EE, TONEL MZ, FAGAN SB, BARBOSA MC

Interactions of graphene derivatives with glutamate-neurotransmitter: A parallel first principles - Docking investigation

JOURNAL OF MOLECULAR GRAPHICS MODELLING

TONEL MZ, GONZALEZDURRUTHY M, ZANELLA I, FAGAN SB

The influence of the concentration and adsorption sites of different chemical groups on graphene through first principles simulations

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

TONEL MZ, LARA IV, ZANELLA I, FAGAN SB

A first-principles study of the interaction of doxorubicin with graphene

COMPUTATIONAL THEORETICAL CHEMISTRY

TONEL MZ, MARTINS MO, ZANELLA I, PONTES RB, FAGAN SB

Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene

JOURNAL OF MOLECULAR MODELING

TONEL MZ, ZANELLA I, FAGAN SB

Ab initio study of water anchored in graphene pristine and vacancy-type defects

JOURNAL OF MOLECULAR MODELING

TONEL MZ, ABAL JPK, FAGAN SB, BARBOSA MC

Highly furosemide uptake employing magnetic graphene oxide: DFT modeling combined to experimental approach

JOURNAL OF MOLECULAR LIQUIDS

VARGAS GO, SCHNORR C, NUNES FB, SALLES TD, TONEL MZ, FAGAN SB, DA SILVA IZ, SILVA LFO, MORTARI SR, DOTTO GL, RHODEN CRB

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

STRUCTURAL CHEMISTRY

SCHULTZ JV, TONEL MZ, MARTINS MO, FAGAN SB