The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

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 …

Nowadays, the efficient exploitation of high-performance computing resources is crucial to
extend the applicability of first-principles theoretical methods to the description of large …

Controlled reduction of graphene oxide is an alternative and promising method to tune the
electronic and optically active energy gap of this two-dimensional material in the energy …

Amorphous silica is widely employed in pharmaceutical formulations both as a tableting,
anticaking agent and as a drug delivery system, whereas MCM-41 mesoporous silica has …

The atomistic details of the interaction between ibuprofen (one of the most common
nonsteroidal anti-inflammatory drugs) and a realistic model of MCM-41 (one of the most …

The phonon dispersion and thermodynamic properties of pyrope (Mg _3 Al _2 Si _3 O _ 12
Mg 3 Al 2 Si 3 O 12) and grossular (Ca _3 Al _2 Si _3 O _ 12 Ca 3 Al 2 Si 3 O 12) have been …

Silica-based materials find applications as excipients and, particularly for those of
mesoporous nature, as drug delivery agents for pharmaceutical formulations. Their …

We present a theoretical study of the electronic structure of the wurtzite CuInS2 material. To
address reliably some material properties of this new phase we use hybrid density functional …