Methane hydrate and shale gas are predicted to have substantial reserves, far beyond the
sum of other fossil fuels. Using methane instead of crude oil as a building block is, thus, a …

This Review highlights basic and transition metal conducting and semiconducting oxides.
We discuss their material and electronic properties with an emphasis on the crystal …

We report on the implementation of a tool for the analysis of second-order elastic stiffness
tensors, provided with both an open-source Python module and a standalone online …

The capabilities of the Crystal14 program are presented, and the improvements made with
respect to the previous Crystal09 version discussed. Crystal14 is an ab initio code that uses …

Through a combined use of experimental and theoretical approaches such as XRPD,
EXAFS, IR, and UV− vis spectroscopies and ab initio periodic DFT calculations, we report a …

The semiconductor ZnO has gained substantial interest in the research community in part
because of its large exciton binding energy (60 meV) which could lead to lasing action …

The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

Molecular vibrations play a critical role in the charge transport properties of weakly van der
Waals bonded organic semiconductors. To understand which specific phonon modes …

The recently discovered UiO-66/67/68 class of isostructural metallorganic frameworks
(MOFs)[JH Cavka et al. J. Am. Chem. Soc., 2008, 130, 13850] has attracted great interest …

The photovoltaic and photocatalytic systems generally use at least one semiconductor in
their architecture which role is to absorb the light or to transport the charge carriers. Despite …