In this review, we discuss the most recent progress on graphene-related nanomaterials,
including doped graphene and derived graphene nanoribbons, graphene oxide, graphane …

Graphene, as one of the most promising new materials, has a wide range of applications in
biosensors, super-capacitors and catalysts. Herein, we focus on the covalent and …

We have applied dispersion corrected density functional theory to gauge the reactivity of the
most common defects found in graphene. Specifically, we investigated single vacancies …

The interactions of ammonia with graphene oxides (GO) were studied by density functional
theory calculations. Our results indicate that the adsorption of NH3 on GO is generally …

We conducted a detailed theoretical investigation of the structural and electronic properties
of single and double sided Pd-functionalized graphene and NH-doped Pd-functionalized …

For the first time, a one-step (self-assembly) method is introduced to prepare a phase
change material (PCM) composite consisting of palmitic acid (PA) and minimal amount …

First principle calculations were applied to study the electronic properties of S and P-doped
graphene. In particular, the PBE and HSE06 density functionals were utilized. The …

We have employed density functional theory to unravel the structural and electronic
properties of sulfur and nitrogen dual-doped graphene. In the preferred configuration, the …

We have studied the electronic characteristics of covalently functionalized graphene by
nitrene chemistry using first-principles density functional calculations. The …

Herein, we investigate bilayer graphene doped with second-row atoms using the LDA, M06-
L, and VDW-DF functionals. For 2–3 at.% or lower Al and P dopings the structure with a short …