国家/地区 Iran（10）
关键词 DFT（10）
出版物 MAIN GROUP CHEMISTR.（2）
出版时间 2022（10）
机构
作者 MIRJAFARY Z（2） ROUHANI M（2）

Photosensitization of fucoxanthin-graphene complexes: A computational approach

MAIN GROUP CHEMISTRY

SAEDI A, MORADI AM, KIMIAGAR S, PANAHI HA

Optical spectra of zigzag graphene nanoribbons: a first-principles study

PHYSICA SCRIPTA

MOUSAVI ST, BADEHIAN HA, GHARBAVI K

Investigation of structural properties of Mg-doped twisted bilayer graphene for phosphine gas detection

MOLECULAR SIMULATION

RAKHSHBAHAR H, MOHAMMADIMANESH E

Investigating drug delivery of 5-fluorouracil by assistance of an iron-modified graphene scaffold: Computational studies

MAIN GROUP CHEMISTRY

KAR MHKA, YOUSEFI M

Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study

JOURNAL OF MOLECULAR GRAPHICS MODELLING

MOUSAVIAN P, ESRAFILI MD, SARDROODI JJ

The effect of substituting Cobalt into graphene-like InAs on its optical properties: A DFT study

OPTIK

SOHRABI L, BOOCHANI A, TAGHAVI A

Theoretical treatment of interaction of pyrazinamide with graphene and h-SiC monolayer: A DFT-D3 study

PHYSICA ELOWDIMENSIONAL SYSTEMS NANOSTRUCTURES

MOGHADDAM MD, JAMEHBOZORGI S, REZVANI M, IZADKHAH V, MOGHIM MT

B(OH)(2)-functionalized graphene nanoflakes as a promising nanocarrier for letrozole delivery: a density functional theory study

JOURNAL OF PHYSICS DAPPLIED PHYSICS

SEYEDMOUSAVI M, ROUHANI M, MIRJAFARY Z

Comparative DFT study on the H2 adsorption and the sensing properties of BN-, BP-, AlN-, and AlP-decorated graphene nanoflakes

DIAMOND RELATED MATERIALS

ZAKERI SS, ROUHANI M, MIRJAFARY Z

Engineering the band gap of BN and BC2N nanotubes based on T-graphene sheets using a transverse electric field: Density functional theory study

MICRO NANOSTRUCTURES

MAJIDI R, AYESH AI