国家/地区 Brazil（17）
关键词 DENSITY FUNCTIONAL THEORY（17）
出版物 JOURNAL OF MOLECULA.（2） PHYSICAL REVIEW B（2）
出版时间 2022（3） 2009（2） 2019（2） 2020（2） 2023（2）
机构 UNIV FED RIO.（2）
作者 FAGAN SB（5） TONEL MZ（4） ZANELLA I（3） BARBOSA MC（2）
FAZZIO A（2） NEVES TD（2） PREDIGER P（2） VIEIRA MGA（2）

New 2D nanosheets based on the octa-graphene

JOURNAL OF SOLID STATE CHEMISTRY

FABRIS GSL, PASKOCIMAS CA, SAMBRANO JR, PAUPITZ R

On the radicalar properties of graphene fragments: double-hybrid DFT and perturbation theory approaches

THEORETICAL CHEMISTRY ACCOUNTS

SALVADOR MA, ANTONIO FCT, DA SILVA GD, BARTOLONI FH, ORESTES E, COUTINHONETO MD, HOMEMDEMELLO P

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

Graphene-boron nitride superlattices: the role of point defects at the BN layer

NANOTECHNOLOGY

MATOS MJS, MAZZONI MSC, CHACHAM H

Doping of graphene adsorbed on the a-SiO2 surface

APPLIED PHYSICS LETTERS

MIWA RH, SCHMIDT TM, SCOPEL WL, FAZZIO A

Emergence of local magnetic moments in doped graphene-related materials

PHYSICAL REVIEW B

VENEZUELA P, MUNIZ RB, COSTA AT, EDWARDS DM, POWER SR, FERREIRA MS

Edge effects in bilayer graphene nanoribbons: Ab initio total-energy density functional theory calculations

PHYSICAL REVIEW B

LIMA MP, FAZZIO A, DA SILVA AJR

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

COMPUTATIONAL THEORETICAL CHEMISTRY

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

Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles

ELECTROCHIMICA ACTA

CESARINO I, SIMOES RP, LAVARDA FC, BATAGINNETO A