国家/地区 Iran（11）
关键词 DFT（11）
出版物 CHEMICAL PHYSICS LE.（2） JOURNAL OF MOLECULA.（2）
出版时间 2017（11）
机构 ISLAMIC AZAD.（4） UNIV MARAGHE.（3）
作者 DINPARAST L（3） ESRAFILI MD（3） AHANGARI MG（2） FEREIDOON A（2）
MASHHADZADEH.（2）

TCNE-modified graphene as an adsorbent for N2O molecule: a DFT study

JOURNAL OF MOLECULAR MODELING

RASTEGAR SF, OSOULEDDINI N

Interlayer interaction and mechanical properties in multi-layer graphene, Boron-Nitride, Aluminum-Nitride and Gallium-Nitride graphene-like structure: A quantum-mechanical DFT study

SUPERLATTICES MICROSTRUCTURES

AHANGARI MG, FEREIDOON A, MASHHADZADEH AH

A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteries

JOURNAL OF MOLECULAR MODELING

HOSSEINIAN A, KHOSROSHAHI ES, NEJATI K, EDJLALI E, VESSALLY E

A DFT study on catalytic epoxidation of ethylene over Ti-doped graphene nanoflake in the presence of NO molecules

CHEMICAL PHYSICS LETTERS

ESRAFILI MD, SAEIDI N, DINPARAST L

Combining density functional theory-finite element multi-scale method to predict mechanical properties of polypropylene/graphene nanocomposites: Experimental study

MATERIALS CHEMISTRY PHYSICS

MASHHADZADEH AH, FEREIDOON A, AHANGARI MG

Catalytic hydrogenation of CO2 over Pt- and Ni-doped graphene: A comparative DFT study

JOURNAL OF MOLECULAR GRAPHICS MODELLING

ESRAFILI MD, SHARIFI F, DINPARAST L

Effect of Nitrogen and Boron Localization on the Electrical Properties of Porous Graphene

NANO

JAFARI M, NAZIFI S, ASADPOUR M

A DFT study on the catalytic hydrogenation of CO2 to formic acid over Ti-doped graphene nanoflake

CHEMICAL PHYSICS LETTERS

ESRAFILI MD, DINPARAST L

Adsorption of various types of amino acids on the graphene and boron-nitride nano-sheet, a DFT-D3 study

APPLIED SURFACE SCIENCE

ZHIANI R

Elastic and electronic properties of oxygen plasma-treated graphene sheets from first principles

INTERNATIONAL JOURNAL OF MODERN PHYSICS B

NASEHNIA F, SEIFI M