国家/地区 China（4） Iran（2）
关键词 DENSITY FUNCTIONAL THEORY（9）
出版物 THEORETICAL CHEMISTRY ACCOUNTS（9）
出版时间 2016（3）
机构
作者 MAJIDI R（2）

On the radicalar properties of graphene fragments: double-hybrid DFT and perturbation theory approaches

THEORETICAL CHEMISTRY ACCOUNTS

SALVADOR MA, ANTONIO FCT, DA SILVA GD, BARTOLONI FH, ORESTES E, COUTINHONETO MD, HOMEMDEMELLO P

Mn-graphene single-atom catalyst evaluated for CO oxidation by computational screening

THEORETICAL CHEMISTRY ACCOUNTS

XU L, YANG LM, GANZ E

Si-embedded graphene: an efficient and metal-free catalyst for CO oxidation by N2O or O-2

THEORETICAL CHEMISTRY ACCOUNTS

ZHAO JX, CHEN Y, FU HG

Density functional theory study on structural and mechanical properties of graphene, T-graphene, and R-graphyne

THEORETICAL CHEMISTRY ACCOUNTS

MAJIDI R

The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches

THEORETICAL CHEMISTRY ACCOUNTS

MUNOZGALAN H, VINES F, GEBHARDT J, GORLING A, ILLAS F

Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations

THEORETICAL CHEMISTRY ACCOUNTS

YANG SB, LI SN, TANG SW, DONG W, SUN W, SHEN D, WANG M

Adsorption mechanisms of lithium oxides (LixO2) on N-doped graphene: a density functional theory study with implications for lithium-air batteries

THEORETICAL CHEMISTRY ACCOUNTS

LEE JH, KANG SG, KIM IT, KWON S, LEE I, LEE SG

Adsorption properties of the intermediates of oxygen reduction reaction on bismuthene and graphene/bismuthene heterojunction based on DFT study

THEORETICAL CHEMISTRY ACCOUNTS

LI Z, SUN JP, LIANG H, AI M, HAO JH

Two-dimensional graphene-like g- and beta-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties

THEORETICAL CHEMISTRY ACCOUNTS

MAJIDI R, RABCZUK T