国家/地区 Brazil（11）
关键词 DENSITY FUNCTIONAL .（3） COMPUTATIONAL SIMUL.（2） GRAPHENE（2）
出版物 PHYSICAL CHEMISTRY .（3）
出版时间 2017（3） 2021（3） 2008（2）
机构 CTR UNIV FRA.（3）
作者 ZANELLA I（11）

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

Electronic and magnetic properties of Ti and Fe on graphene

JOURNAL OF PHYSICAL CHEMISTRY C

ZANELLA I, FAGAN SB, MOTA R, FAZZIO A

Chemical doping-induced gap opening and spin polarization in graphene

PHYSICAL REVIEW B

ZANELLA I, GUERINI S, FAGAN SB, MENDES J, SOUZA AG

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

Adsorption of anti-inflammatory nimesulide by graphene materials: a combined theoretical and experimental study

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

JAURIS IM, MATOS CF, ZARBIN AJG, UMPIERRES CS, SAUCIER C, LIMA EC, FAGAN SB, ZANELLA I, MACHADO FM

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

COMPUTATIONAL THEORETICAL CHEMISTRY

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

Adsorption of sodium diclofenac on graphene: a combined experimental and theoretical study

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

JAURIS IM, MATOS CF, SAUCIER C, LIMA EC, ZARBIN AJG, FAGAN SB, MACHADO FM, ZANELLA I

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

JOURNAL OF MOLECULAR MODELING

TONEL MZ, ZANELLA I, FAGAN SB

Combining multi-scale simulations and experiments to unveil the adsorption of methylene blue in graphene tridimensional-based materials

MOLECULAR SYSTEMS DESIGN ENGINEERING

LEAO MB, VENDRAME LFO, FAGAN SB, ZANELLA I, JAURIS IM, BORDIN JR, DE MATOS CF

Adsorption of 17 beta- estradiol in graphene oxide through the competing methanol co-solvent: Experimental and computational analysis

JOURNAL OF MOLECULAR LIQUIDS

DE OLIVEIRA PV, ZANELLA I, BULHOES LOS, FAGAN SB