国家/地区 Brazil（5）
关键词 DENSITY FUNCTIONAL THEORY（6）
出版物 JOURNAL OF MOLECULA.（2）
出版时间 2019（2）
机构 UNIV FED RIO.（2）
作者 FAGAN SB（6）

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

Switching on magnetism in Ni-doped graphene: Density functional calculations

PHYSICAL REVIEW B

SANTOS EJG, AYUELA A, FAGAN SB, MENDES J, AZEVEDO DL, SOUZA AG, SANCHEZPORTAL D

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

COMPUTATIONAL THEORETICAL CHEMISTRY

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

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