国家/地区 China（6）
关键词 DFT（6）
出版物 JOURNAL OF MOLECULAR MODELING（6）
出版时间 2019（2）
机构
作者

DFT calculation of AsH3 adsorption and dissociation on Ni- and Cu-doped graphene

JOURNAL OF MOLECULAR MODELING

LI Y, LI K, SUN X, SONG X, SUN HY, NING P

The effect of GGA functionals on the oxygen reduction reaction catalyzed by Pt(111) and FeN4 doped graphene

JOURNAL OF MOLECULAR MODELING

CHEN X, GE F, CHEN TT, LAI NJ

Chemical functionalization of graphene via aryne cycloaddition: a theoretical study

JOURNAL OF MOLECULAR MODELING

ZHAO JX, WANG HX, GAO B, WANG XG, CAI QH, WANG XZ

DFT study of common anions adsorption at graphene surface due to anion-pi interaction

JOURNAL OF MOLECULAR MODELING

FAN XZ, LIU X, HE ZL, ZHU KY, SHI GS

The Dynamic Nature of Graphene Active Sites in the H2O Gasification process: A ReaxFF and DFT Study

JOURNAL OF MOLECULAR MODELING

LIANG Z, LI KJ, GUO F, ZHANG H, BU YS, ZHANG JL

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