| 1 |
Carborane-wheeled nanocar moving on graphene/graphyne surfaces: van der Waals corrected density functional theory study
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Materials Chemistry and Physics
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| 2 |
Adsorption of H2S molecules on non-carbonic and decorated carbonic graphenes: A van der Waals density functional study
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Computational Materials Science
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| 3 |
Mechanical and electronic properties of carbon nanobuds: First-principles study
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Solid State Communications
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| 4 |
Dependence of thermal diffusion factor of binary mixtures to the thermodynamic state by NEMD simulation
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Chemical Physics
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| 5 |
First-principles vdW-DF investigation on the interaction between the oxazepam molecule and C60 fullerene
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Journal of Molecular Modeling
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| 6 |
A comprehensive theoretical investigation about the bio-functionalization capability of single walled CNT, BNNT and SiCNT using DNA/RNA nucleobases
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Applied Surface Science
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| 7 |
A theoretical investigation of the structural, electronic and UVevis absorption spectra of fullerene derivatives based on PC61B-NHCS compound
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MATERIALS CHEMISTRY AND PHYSICS
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| 8 |
Enantioseparation performance of CNTs chiral selector for the separation of ibuprofem isomer a dispersion corrected DFT study
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Journal of Materials Chemistry B
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| 9 |
Remediation of phenol-contaminated water by pristine and functionalized SWCNTs: Ab initio van der Waals DFT investigation
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DIAMOND AND RELATED MATERIALS
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| 10 |
Tunable phenol remediation from wastewater using SWCNT-based, sub-nanometer porous membranes: reactive molecular dynamics simulations and DFT calculations
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Physical Chemistry Chemical Physics
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| 11 |
Interactionbetweenfullerene-wheelednanocarandgoldsubstrate:A DFT study
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PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
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| 12 |
Adsorption of TCDD moleculeon to CNT sand BNNTs :Abinitiovander Waalsdensity-functionalstudy
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PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
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