国家/地区 China（7）
关键词 GRAPHENE（4） ADSORPTION（2） DENSITY FUNCTIONAL .（2）
ELECTRONIC STRUCTUR.（2） FIRST PRINCIPLE（2）
出版物 JOURNAL OF MOLECULAR MODELING（7）
出版时间 2021（7）
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

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

Atomic simulation of adsorption of SO2 pollutant by metal (Zn, Be)-oxide and Ni-decorated graphene: a first-principles study

JOURNAL OF MOLECULAR MODELING

KARAMI Z, MASHHADZADEH AH, HABIBZADEH S, GANJALI MR, GHARDI E, HASNAOUI A, VATANPOUR V, SHARMA G, ESMAEILI A, STADLER FJ, SAEB MR

Density functional theory study on the influence of tension and compression deformation on the electrical and phonon properties of monolayer and bilayer graphene

JOURNAL OF MOLECULAR MODELING

WEI L, LIU GL, QU YJ, ZHANG GY