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 purpose of this review is to demonstrate advances, challenges and perspectives of
quantum chemical approaches in molecular spectroscopy of the condensed phase …

On the basis of the self-consistent phonon theory and the special displacement method, we
develop an approach for the treatment of anharmonicity in solids. We show that this …

CRYSTALpytools is an open source Python project available on GitHub that implements a
user-friendly interface to the Crystal code for quantum-mechanical condensed matter …

Machine learning (ML) based methods and tools have now firmly established themselves in
physical chemistry and in particular in theoretical and computational chemistry and in …

Terahertz spectroscopy has proven to be a powerful tool for the study of condensed phase
materials, opening research directions in a number of fields ranging from the pharmaceutical …

Vibrational spectroscopy is an omnipresent spectroscopic technique to characterize
functional nanostructured materials such as zeolites, metal–organic frameworks (MOFs) …

Two methods are implemented in the Crystal program for the calculation of anharmonic
vibrational states of solids: the vibrational self-consistent field (VSCF) and the vibrational …

The tremendous development of hardware and software is constantly increasing the role of
quantum chemical (QC) computations in the assignment and interpretation of experimental …

The anharmonicity of O–H stretching vibrations of water ice is characterized by use of a
periodic implementation of the vibrational self-consistent field (VSCF) and vibrational …