Carbon allotropes have contributed to all aspects of people's lives throughout human
history. As emerging carbon-based low-dimensional materials, graphyne family members …

The concerning toxicity associated with hydroxyurea (HU), an anticancer drug used in
cancer treatment, has spurred significant attention within the research community over the …

In this study, the interaction of 1, 3, 4-oxadiazole with pristine and B-, Al-, Ga-doped C 60
fullerenes were examined by density functional theory (DFT) for the first time. The results …

Heteroatom doped graphdiyne (GDY) has been demonstrated to be an effective strategy for
achieving outstanding electrochemical properties, including improved electrocatalytic …

In this work, the influence of vacancy defects and germanium (Ge)-doping on structural
stability, electronic and thermoelectric (TE) characteristics of armchair graphene …

We introduce a fermionic potential, vf, as a comprehensive measure of electron (de)
localization in atomic‐molecular systems. Unlike other common descriptors as ELF, LOL …

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 …

Nucleobase detection is crucial for the exploration of specific nucleotide sequences.
Inspired by the recent realization of two dimensional nanomaterials as DNA detectors as …

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 …

Currently, two-dimensional materials are widely studied from both theoretical and
experimental points of view. Among a large list of systems, one finds a two-dimensional …