国家/地区 China（11）
关键词 DENSITY FUNCTIONAL THEORY（11）
出版物 JOURNAL OF MOLECULAR MODELING（11）
出版时间 2018（2） 2021（2）
机构 CHINESE ACAD.（2） KUNMING UNIV.（2）
作者 LI K（3） HAO XG（2） NING P（2） SONG X（2）
SUN X（2） WANG C（2） ZHANG J（2） ZHU ZP（2）

First-principles studies of HF and HCl adsorption over graphene

JOURNAL OF MOLECULAR MODELING

RAN JW, HAO XG, LI K, WANG C, SONG X, SUN X, NING P

Theoretical study on simultaneous removal of SO2, NO, and Hg-0 over graphene: competitive adsorption and adsorption type change

JOURNAL OF MOLECULAR MODELING

ZHAO XM, LI K, NING P, WANG C, SUN X, MA YX, SONG X, JIA LJ, HAO XG

Computational study of the NO, SO2, and NH3 adsorptions on fragments of 3N-graphene and Al/3N graphene

JOURNAL OF MOLECULAR MODELING

SONG YD, WANG L, WANG QT

Theoretical insights on the oxygen-reduction reaction mechanism of LaN4-embedded graphene

JOURNAL OF MOLECULAR MODELING

SUN XX, LI K, YIN C, WANG Y, TANG H, WU ZJ

Adsorption of 2,3,7,8-tetrochlorodibenzo-p-dioxins on intrinsic, defected, and Ti (N, Ag) doped graphene: a DFT study

JOURNAL OF MOLECULAR MODELING

ZHANG HP, HE WD, LUO XG, LIN XY, LU X

A density functional theory study on oxygen reduction reaction on nitrogen-doped graphene

JOURNAL OF MOLECULAR MODELING

ZHANG J, WANG ZJ, ZHU ZP

Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction

JOURNAL OF MOLECULAR MODELING

CHEN Y, GAO B, ZHAO JX, CAI QH, FU HG

Electrochemical oxygen reduction mechanism on FeN2-graphene

JOURNAL OF MOLECULAR MODELING

ZHANG J, WANG YY, ZHU ZP, ZHANG MG

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

JOURNAL OF MOLECULAR MODELING

WANG HY, JIA Y, XIAO JX

A density functional theory study on the adsorption reaction mechanism of double CO2 on the surface of graphene defects

JOURNAL OF MOLECULAR MODELING

ZHANG SJ, LIANG Z, LI KJ, ZHANG JL, REN S