国家/地区 Iran（14）
关键词 DFT（14）
出版物
出版时间 2020（14）
机构 ISLAMIC AZAD.（3） INST COLOR S.（2） SEMNAN UNIV（2） UNIV MAZANDA.（2）
作者 AHANGARI MG（2） ARAB A（2） BAHLAKEH G（2） DASTANI N（2）
MASHHADZADEH.（2） RAISSI H（2） RAMEZANZADEH.（2）

A comparative investigation of penta-graphene and Pt single atom@pentagraphene in H-2 and O-2 detection: DFT study with assessment of the van der Waals density functionals

APPLIED SURFACE SCIENCE

HABIBPOUR R, AHMADI A, FAGHIHNASIRI M, AMANI P

Theoretical insights into the performance of graphene derivatives, h-BN and BNC heterostructures in the adsorption and elimination of atrazine: An all-electron DFT study

DIAMOND RELATED MATERIALS

GOLI A, ALINEZHAD H, GANJI MD

Construction of a unique anti-corrosion nanocomposite based on graphene oxide@Zn3PO4/epoxy, experimental characterization and detailed-theoretical quantum mechanics (QM) investigations

CONSTRUCTION BUILDING MATERIALS

ASALDOUST S, HOSSEINI MS, RAMEZANZADEH B, BAHLAKEH G

Adsorption behavior of guanine, adenine, thymine, and cytosine nucleobases of DNA on zinc oxide-graphene nanosensor: A DFT study

SYNTHETIC METALS

MOHAMMADIMANESH E, MIRMAHDEVAR M

Unraveling the effect of nitrogen doping on graphene nanoflakes and the adsorption properties of ionic liquids: A DFT study

JOURNAL OF MOLECULAR LIQUIDS

SHAKOURIANFARD M, GHENAATIAN HR, KAMATH G, TAIMOORY SM

Adsorption of Ampyra anticancer drug on the graphene and functionalized graphene as template materials with high efficient carrier

ADSORPTIONJOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

DASTANI N, ARAB A, RAISSI H

Experimental and multiscale quantum mechanics modeling of the mechanical properties of PVC/graphene nanocomposite

JOURNAL OF COMPOSITE MATERIALS

MASHHADZADEH AH, FEREIDOON A, AHANGARI MG

Removal of methylmercaptan pollution using Ni and Pt-decorated graphene: an ab-initio DFT study

JOURNAL OF SULFUR CHEMISTRY

SHAHMORADI A, AHANGARI MG, JAHANSHAHI M, MIRGHOREISHI M, FATHI E, MASHHADZADEH AH

Development of metal-organic framework (MOF) decorated graphene oxide nanoplatforms for anti-corrosion epoxy coatings

CARBON

RAMEZANZADEH M, RAMEZANZADEH B, MAHDAVIAN M, BAHLAKEH G

CuN3 doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT study

JOURNAL OF MOLECULAR GRAPHICS MODELLING

MOHAMMADIRAD N, ESRAFILI MD, SARDROODI JJ