We have evaluated some of the most recent breakthroughs in the synthesis and applications
of graphene and graphene-based nanomaterials. This review includes three major …

Since the birth of the concept of machine learning interatomic potentials (MLIPs) in 2007, a
growing interest has been developed in the replacement of empirical interatomic potentials …

Density functional theory calculations are robust tools to explore the mechanical properties
of pristine structures at their ground state but become exceedingly expensive for large …

In this study, effects of point vacancy, Stone–Wales and bivacancy defects on thermal
conductivity and tensile response of single-layer graphene sheets are studied using …

Simulation of molecular dynamics (MD) allows mimicking the systematic variation of
mechanical properties beyond the capacity of experimental methods. In this review, the …

Carbon based nanofillers (graphene and carbone nanotube) are widely used as reinforcing
agents with epoxy based nanocomposites. The aim of paper is to review mechanical …

Molecular dynamics simulations are performed to investigate the effects of graphene on the
mechanical properties in multilayer Cu/graphene composites under uniaxial tension. It is …

In this paper, we employed classical molecular dynamics simulations using the Tersoff
potential for the evaluation of thermal conductivity and tensile response of single-layer boron …

The atomic structure of single layer transition metal-dichalcogenides (TMDs) like two-
dimensional Vanadium dichalcogenides (VS 2 and VSe 2) with octahedral (1T) phase has …

The purpose of this study is to investigate the mechanical properties of a new two-
dimensional graphene like material, crystalline carbon nitride with the stoichiometry of C 3 …