Graphene-based materials have generated tremendous interest in a wide range of research
activities. A wide variety of graphene related materials have been synthesised for potential …

To streamline the interpretation of vibrational spectra, this work introduces the use of
Bayesian linear regression with automatic relevance determination as a viable approach to …

Hydrogen functionalization of graphene by exposure to vibrationally excited H2 molecules is
investigated by combined scanning tunneling microscopy, high-resolution electron energy …

We present a computational investigation of adsorption on graphene concerning the second-
row diatomic molecules (Li 2, B 2, C 2, O 2, N 2 and F 2). The adsorption energies and the …

Graphene quality indicators obtained by Raman spectroscopy have been correlated to the
structural changes of the graphene/germanium interface as a function of in-vacuum thermal …

Graphene-based materials are promising for hydrogen production and storage. In this work,
using density functional theory calculations, we explored how a hydroxyl group influences …

The adsorption properties of two types of naphthenic acids (NAs), benzoic acid and
cyclohexane carboxylic acid on four-nitrogen coordinated transition-metal (Mn, Fe, Co, Ni …

Clusters of discrete breathers in graphene and graphane are studied by means of molecular
dynamics simulations. For both structures, two-breather and three-breather clusters are …

The influence of external electric field (EF) in the adsorption of atomic hydrogen on
graphene (H/G) was studied by means of electronic structure calculations based on spin …

Propylene carbonate (PC) and ethylene carbonate are known as good candidates of
organic solvents to be used in Li-ion rechargeable batteries, since Li+ ions exhibit …