国家/地区 Iran（15）
关键词 DENSITY FUNCTIONAL THEORY（15）
出版物 APPLIED SURFACE SCI.（2） COMPUTATIONAL MATER.（2）
出版时间 2017（15）
机构 ISLAMIC AZAD.（4） AZARBAIJAN S.（2） IRAN UNIV SC.（2） SHAHID RAJAE.（2）
作者 OMIDVAR A（3） MAJIDI R（2） MOLAEI M（2）

DFT Studies of Graphene-Functionalised Derivatives of Capecitabine

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION AA JOURNAL OF PHYSICAL SCIENCES

ARAMIDEH M, MIRZAEI M, KHODARAHMI G, GULSEREN O

Dissociation of O-2 molecule on Fe/N-x clusters embedded in C-60 fullerene, carbon nanotube and graphene

SYNTHETIC METALS

OMIDVAR A

Electronic structure tuning and band gap opening of nitrogen and boron doped holey graphene flake: The role of single/dual doping

MATERIALS CHEMISTRY PHYSICS

OMIDVAR A

Solvent/co-solvent effects on the electronic properties and adsorption mechanism of anticancer drug Thioguanine on Graphene oxide surface as a nanocarrier: Density functional theory investigation and a molecular dynamics

APPLIED SURFACE SCIENCE

HASANZADE Z, RAISSI H

Tetracyanobenzene-Al-graphene efficiency as an organic electrode material for Na-ion batteries: A theoretical approach

COMPUTATIONAL MATERIALS SCIENCE

MOLAEI M, MOUSAVIKHOSHDEL SM

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

THEORETICAL CHEMISTRY ACCOUNTS

MAJIDI R

The diode characteristics and rectification effect of three nanodevice containing graphene and oxidized graphene nanoribbons: A density functional theory plus non-equilibrium Green's function study

COMPUTATIONAL MATERIALS SCIENCE

JALALINIA A, ABBASI A, SARDROODI JJ, EBRAHIMZADEH AR

Reversible hydrogen adsorption on Co/N-4 cluster embedded in graphene: The role of charge manipulation

CHEMICAL PHYSICS

OMIDVAR A

Influence of Pd/Pd-2 decoration on the structural, electronic and sensing properties of monolayer graphene in the presence of methane molecule: A dispersion-corrected DFf study

SURFACE SCIENCE

NASRESFAHANI S, SAFAIEE R, SHEIKHI MH

DFT study on the adsorption of diethyl, ethyl methyl, and dimethyl ethers on the surface of gallium doped graphene

APPLIED SURFACE SCIENCE

RAD AS, SANI E, BINAEIAN E, PEYRAVI M, JAHANSHAHI M