Graphynes and graphdiynes for energy storage and catalytic utilization: Theoretical insights into recent advances
Carbon allotropes have contributed to all aspects of people's lives throughout human
history. As emerging carbon-based low-dimensional materials, graphyne family members …
history. As emerging carbon-based low-dimensional materials, graphyne family members …
Chemistry, functionalization, and applications of recent monoelemental two-dimensional materials and their heterostructures
The past decades have witnessed a rapid expansion in investigations of two-dimensional
(2D) monoelemental materials (Xenes), which are promising materials in various fields …
(2D) monoelemental materials (Xenes), which are promising materials in various fields …
Fluorinated carbon and boron nitride fullerenes for drug Delivery: Computational study of structure and adsorption
We applied a genetic algorithm combined with the B3LYP/6-311G** approach to determine
the structures of low-energy isomers of partially fluorinated fullerenes, the number of which …
the structures of low-energy isomers of partially fluorinated fullerenes, the number of which …
A DFT study on stability and electronic structure of AlN nanotubes
Structural, energetic, electronic, reactivity and stability properties of armchair (3, 3),(4, 4),(5,
5),(6, 6),(7, 7),(8, 8),(9, 9) and (10, 10) aluminum nitride nanotubes (AlNNTs) with different …
5),(6, 6),(7, 7),(8, 8),(9, 9) and (10, 10) aluminum nitride nanotubes (AlNNTs) with different …
Surface adsorption of adenine on pristine and B/N/O/P-doped coronene as a biosensing substrate for DNA detection-DFT study
RA Kumar, SJ Al-Otaibi, YS Mary, YS Mary… - Journal of Molecular …, 2024 - Elsevier
Nucleobase detection is crucial for the exploration of specific nucleotide sequences.
Inspired by the recent realization of two dimensional nanomaterials as DNA detectors as …
Inspired by the recent realization of two dimensional nanomaterials as DNA detectors as …
Magnetic and thermodynamic properties of monolayer graphdiyne-like
N Si, YL Zhang, W Jiang - Computational Materials Science, 2021 - Elsevier
Magnetic and thermodynamic properties of a monolayer graphdiyne-like described by Ising
model were examined by effective-field theory with correlations. Within a range of typical …
model were examined by effective-field theory with correlations. Within a range of typical …
Magneto caloric effects in the graphdiyne structure: monte carlo study
In this paper, we report the magneto-caloric properties of the Graphdiyne structure with
mixed 3/2 and 1 spins investigated by Monte Carlo simulations. Such calculations were …
mixed 3/2 and 1 spins investigated by Monte Carlo simulations. Such calculations were …
Unveiling regularities of B12N12-X nanocages as a drug delivery vehicle for the nitrosourea: the influence of periods and groups
Y Zhang, Y Luo, L Tang, E Mingyan, J Hu - Journal of Molecular Liquids, 2024 - Elsevier
Cancer treatment has long been a topic of interest and the use of small molecule targeted
drugs has highlighted the potential of nanomaterials as carriers for reducing drug side …
drugs has highlighted the potential of nanomaterials as carriers for reducing drug side …
Understanding into atomic structures and electronic properties from the analysis of intramolecular junctions in carbon nanotubes
MA Ahmad, AM Quraishi, S Jagnandan… - Materials Today …, 2024 - Elsevier
Octuplet arrangements of intra-molecular junctions (IJs) are selected and studied in order to
forecast each one's atomic structure, quantum density of states of CNTs with imperfections …
forecast each one's atomic structure, quantum density of states of CNTs with imperfections …
Ab initio calculations on structure and stability of BN/CC isosterism in azulene
Herein, we investigated the thermodynamic stability and opto-electronic properties of a
newly BN-doped azulene. The gas-phase formation enthalpies of 11 BN-doped azulene …
newly BN-doped azulene. The gas-phase formation enthalpies of 11 BN-doped azulene …