国家/地区 China（5）
关键词 DENSITY FUNCTIONAL THEORY（7）
出版物 MOLECULAR SIMULATION（7）
出版时间 2013（2）
机构
作者

DFT study of gas adsorbing and electronic properties of unsaturated nanoporous graphene

MOLECULAR SIMULATION

HUANG LJ, MIAO SS, WANG XC, YANG XN

Structure-properties relations in graphene derivatives and metamaterials obtained by atomic-scale modeling

MOLECULAR SIMULATION

MAROUDAS D, MUNIZ AR, RAMASUBRAMANIAM A

Theoretical study of the interaction between X (H, F) and graphene

MOLECULAR SIMULATION

JI M, REN SZ, HAO C, JIN HL, QIU JS

Electronic properties of a patchwork of armchair graphene nanoribbon and triangular boron nitride nanoflake

MOLECULAR SIMULATION

XU P, YU SS, QIAO L

Theoretical investigation of second-order nonlinear optical response by linking hexamolybdate with graphene in the donor-acceptor (D-A) framework

MOLECULAR SIMULATION

MELCAMU YY, WEN SZ, YAN LK, ZHANG T, SU ZM

Theoretical investigation of the use of doped graphene as a membrane support for effective CO removal in hydrogen fuel cells

MOLECULAR SIMULATION

DURBIN DJ, MALARDIERJUGROOT C

Covalent organic framework@graphene composite as a high-performance electrode for Li-ion batteries

MOLECULAR SIMULATION

XU Y, SUN Y, FANG HY, WANG JL