国家/地区 China（7） Iran（3） Brazil（2）
关键词 GRAPHENE（4） ADSORPTION（3） DFT（3）
DENSITY FUNCTIONAL .（2） ELECTRONIC STRUCTUR.（2） FIRST PRINCIPLE（2）
PHYSICAL ADSORPTION（2）
出版物 JOURNAL OF MOLECULAR MODELING（14）
出版时间 2021（14）
机构
作者 LIU HC（2） SHEN T（2）

Fe@B6H6 aggregates: from simple building blocks to graphene analogue

JOURNAL OF MOLECULAR MODELING

WANG C, CHEN QY, HOU JH, DUAN Q

Detection of 1,1 dimethylhydrazine by graphene oxide: first principles study

JOURNAL OF MOLECULAR MODELING

WANG HY, JIA Y, XIAO JX

Hydrogen sulfide molecule adsorbed on doped graphene: a first-principles study

JOURNAL OF MOLECULAR MODELING

WANG ZJ, SHEN T, FENG Y, LIU C, GONG AN, LIU HC

Adsorption performance of modified graphene toward Ti: a first-principles investigation

JOURNAL OF MOLECULAR MODELING

CHEN JJ, SHEN T, LIU HC

Concentration-dependent adsorption of organic contaminants by graphene nanosheets: quantum-mechanical models

JOURNAL OF MOLECULAR MODELING

LATA S, VIKAS

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

JOURNAL OF MOLECULAR MODELING

TONEL MZ, ZANELLA I, FAGAN SB

On the Stabilization of Carbynes Encapsulated in Penta-Graphene Nanotubes: a DFT Study

JOURNAL OF MOLECULAR MODELING

ROCHA RA, DOS SANTOS RB, RIBEIRO LA, AGUIAR AL

Studying of the adsorption and diffusion behaviors of methane on graphene oxide by molecular dynamics simulation

JOURNAL OF MOLECULAR MODELING

TAHERI Z, POUR AN

Simulation and computational study of graphene oxide nano-carriers, absorption, and release of the anticancer drug of camptothecin

JOURNAL OF MOLECULAR MODELING

MORADI O, MAHDAVIAN L

A DFT-based analysis of adsorption properties of fluoride anion on intrinsic, B-doped, and Al-doped graphene

JOURNAL OF MOLECULAR MODELING

CHEN T, AN LB, JIA XT