Graphene and graphene-based nanosheets (GNS) possess extraordinary mechanical,
chemical, thermal and electrical properties, enabling attractive applications, ranging from …

Graphene is generally thought to be a perfect membrane that can block completely the
penetration of impurities and molecules. Here we use density-functional theory calculations …

Diffusion of protons and hydrogen atoms in representative two-dimensional materials is
investigated. Specifically, density functional calculations were performed on graphene …

Using molecular dynamics simulations and a hybrid Tersoff-ZBL potential, the effects of
irradiating graphene with a carbon ion at several positions and several energies from 0.1 eV …

In this study, we implement first-principles calculation to study the physical and chemical
properties of two-dimensional (2D) hexagonal crystals. The ab initio results of the …

Elementary interactions between H atoms and monolayer graphene are investigated using
classical molecular dynamics (CMD) and density functional theory (DFT). CH interatomic …

This paper highlights the molecular essence of graphene and presents its hydrogenation
from the viewpoint of the odd-electron molecular theory. This chemical transformation was …

We report first-principles transport calculations in chemically functionalized graphene
nanoribbons. The effect of the joint attachment of hydroxyl and hydrogen groups on the …

The properties of epitaxial graphene on SiC substrates can be modified by intercalation of
different atomic species. In this work, mechanisms of hydrogen intercalation into the …

A massively parallel, direct quantum molecular dynamics method is described. The method
combines a quantum trajectory (QT) representation of the nuclear wave function discretized …