Graphene, a single two-dimensional sheet of carbon atoms with an arrangement mimicking
the honeycomb hexagonal architecture, has captured immense interest of the scientific …

The presence of defects in graphene has an essential influence on its physical and chemical
properties. The formation, behaviour and healing of defects are determined by energetic …

The review generalizes information on methods for modification of graphene-based carbon
materials through creation of structural defects, introduction of substitutional impurities …

Interatomic potentials based on neural-network machine learning method have attracted
considerable attention in recent years owing to their outstanding ability to balance the …

The recent synthesis of nitrogen-doped amorphous monolayer carbon (NAMC) opens new
possibilities for multifunctional materials. In this study, we have investigated the nitrogen …

Because of the advantages of tunability via size, shape, doping, and relatively low level of
loss and high extent of spatial confinement, graphene quantum dots (GQDs) are emerging …

Density functional calculations are used to perform a systematic study of the effect of edge-
functionalization on the structure and electronic properties of graphene nanoribbons …

Density functional tight binding (DFTB) is an approximate density functional based quantum
chemical simulation method with low computational cost. In order to increase its accuracy …

The density derived electrostatic and chemical (DDEC) approach for calculating the charges
of atoms in a metal–organic framework (MOF) is considered to be the most accurate (yet …

The environment dependent interatomic potential (EDIP) including Ziegler–Biersack–
Littermark (ZBL) interactions for close encounters is applied to cascades starting from a host …