国家/地区 India（9）
关键词 DENSITY FUNCTIONAL .（2） DFT（2） GRAPHENE（2）
出版物 JOURNAL OF MOLECULAR MODELING（9）
出版时间 2020（3）
机构 FATIMA MATA .（2）
作者 ALMUQRIN AH（2） ALOTAIBI JS（2） MARY YS（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

Non-regular hexagonal 2D carbon, an allotrope of graphene: a first-principles computational study

JOURNAL OF MOLECULAR MODELING

IYAKUTTI K, SURYA VJ, LAKSHMI I, RAJESWARAPALANICHAMY R, KAWAZOE Y

Structural, electronic, optical, and thermodynamic properties of hydrochlorinated Janus graphene: a first-principle study

JOURNAL OF MOLECULAR MODELING

SANTOSH R, KUMAR V

The spin filtering effect and negative differential behavior of the graphene-pentalene-graphene molecular junction: a theoretical analysis

JOURNAL OF MOLECULAR MODELING

BHATTACHARYA B, MONDAL R, SARKAR U

Adsorption of Mn atom on pristine and defected graphene: a density functional theory study

JOURNAL OF MOLECULAR MODELING

ANITHAA VS, SHANKAR R, VIJAYAKUMAR S

Concentration-dependent adsorption of organic contaminants by graphene nanosheets: quantum-mechanical models

JOURNAL OF MOLECULAR MODELING

LATA S, VIKAS

Nanoresonator vibrational behaviour analysis of single- and double-layer graphene with atomic vacancy and pinhole defects

JOURNAL OF MOLECULAR MODELING

MAKWANA M, PATEL AM

Determination of elastic constants of functionalized graphene-based epoxy nanocomposites: a molecular modeling and MD simulation study

JOURNAL OF MOLECULAR MODELING

YADAV A, KUMAR A, SHARMA K, PANDEY AK