国家/地区 China（6） Iran（4） Mexico（3） India（2）
Iraq（2） Nepal（2）
关键词 DFT（23）
出版物 JOURNAL OF MOLECULAR MODELING（23）
出版时间 2019（5） 2020（4） 2021（3） 2022（3） 2023（3） 2012（2） 2017（2）
机构 ISLAMIC AZAD.（4） FATIMA MATA .（2） UNIV NACL AU.（2）
作者 ADHIKARI NP（2） ALMUQRIN AH（2） ALOTAIBI JS（2） MARY YS（2）
NEUPANE HK（2）

DFT and molecular docking studies of self-assembly of sulfone analogues and graphene

JOURNAL OF MOLECULAR MODELING

ALOTAIBI JS, ALMUQRIN AH, MARY YS, MARY YS, VAN ALSENOY C

Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene

JOURNAL OF MOLECULAR MODELING

ALMUQRIN AH, ALOTAIBI JS, MARY YS, THOMAS R, KAYA S, ISIN DO

The electronic structure of van der Waals heterostructures formed by the nanoflakes of black phosphorene with those of graphene and haeckelites: their complexes with Li

JOURNAL OF MOLECULAR MODELING

NARVAEZ WEV, RODRIGUEZ LDS, DE LA GARZA CGV, FOMINA L, FOMINE S

Theoretical study of glycine amino acid adsorption on graphene oxide

JOURNAL OF MOLECULAR MODELING

ROSSIFERNANDEZ AC, VILLEGASESCOBAR N, GUZMANANGEL D, GUTIERREZOLIVA S, FERULLO RM, CASTELLANI NJ, TOROLABBE A

DFT calculation of AsH3 adsorption and dissociation on Ni- and Cu-doped graphene

JOURNAL OF MOLECULAR MODELING

LI Y, LI K, SUN X, SONG X, SUN HY, NING P

The effect of GGA functionals on the oxygen reduction reaction catalyzed by Pt(111) and FeN4 doped graphene

JOURNAL OF MOLECULAR MODELING

CHEN X, GE F, CHEN TT, LAI NJ

Functionalized graphene pieces to trap the insecticide imidacloprid: a theoretical analysis

JOURNAL OF MOLECULAR MODELING

PALOMINOASENCIO L, RAMIREZTORRES A, AVELAR J, GARZA J, GARCIAHERNANDEZ E

DFT study of CO adsorption on nitrogen/boron doped-graphene for sensor applications

JOURNAL OF MOLECULAR MODELING

VELAZQUEZLOPEZ LF, PACHECOORTIN SM, MEJIAOLVERA R, AGACINOVALDES E

Co-doped triel-pnicogen graphene as metal-free catalyst for CO oxidation: Role of multi-center covalency

JOURNAL OF MOLECULAR MODELING

SADEGHI S, AMANI M

A large gap opening of graphene induced by the adsorption of CO on the Al-doped site

JOURNAL OF MOLECULAR MODELING

PEYGHAN AA, NOEI M, TABAR MB