国家/地区 Iran（7） Brazil（2） India（2）
关键词 DFT（15）
出版物 CHEMICAL PHYSICS LETTERS（15）
出版时间 2018（4） 2017（3） 2021（3）
机构 UNIV MARAGHE.（5）
作者 ESRAFILI MD（6） DINPARAST L（2） SAEIDI N（2）

Fluoro-functionalized graphene as a promising nanosensor in detection of fish spoilage: A theoretical study

CHEMICAL PHYSICS LETTERS

ROUHANI M

Insights on porphyrin-functionalized graphene: Theoretical study of substituent and metal-center effects on adsorption

CHEMICAL PHYSICS LETTERS

TOUZEAU J, BARBAULT F, MAUREL F, SEYDOU M

N2O + CO reaction over a single Si or P atom incorporated nitrogen-doped graphene: A comparative DFT study

CHEMICAL PHYSICS LETTERS

ESRAFILI MD

BN co-doped graphene monolayers as promising metal-free catalysts for N2O reduction: A DFT study

CHEMICAL PHYSICS LETTERS

ESRAFILI MD

A comparative study of the structures and electronic properties of graphene fragments: A DFT and MP2 survey

CHEMICAL PHYSICS LETTERS

DE CARVALHO EFV, LOPEZCASTILLO A, ROBERTONETO O

Graphene metal adsorption as a model chemistry for atmospheric reactions

CHEMICAL PHYSICS LETTERS

ORTIZ YP, JALBOUT AF

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

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

CHEMICAL PHYSICS LETTERS

ESRAFILI MD, DINPARAST L

Role of oxygen functionality on the band structure evolution and conductance of reduced graphene oxide

CHEMICAL PHYSICS LETTERS

ROY R, THAPA R, CHAKRABARTY S, JHA A, MIDYA PR, KUMAR EM, CHATTOPADHYAY KK

A DFT study on SO3 capture and activation over Si- or Al-doped graphene

CHEMICAL PHYSICS LETTERS

ESRAFILI MD, SAEIDI N, NEMATOLLAHI P