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 …

Quantum chemical bonding descriptors have recently been utilized to design materials with
tailored properties. Their usage to facilitate a quantitative description of bonding in …

A unified picture of different application areas for incipient metals is presented. This
unconventional material class includes several main‐group chalcogenides, such as GeTe …

A 2D map is created for solid‐state materials based on a quantum‐mechanical description
of electron sharing and electron transfer. This map intuitively identifies the fundamental …

This review addresses concepts, approaches, tools, and outcomes of multiscale modeling
used to design and optimize the current and next generation rechargeable battery cells …

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 …

One of the attractive properties of the hollow carbon clusters, known as fullerenes, is the
possibility to use them as robust containers for other species. Although an IUPAC …

Borophene (a two-dimensional boron sheet) is a new type of two-dimensional material,
which was recently grown successfully on single crystal Ag substrates. In this paper, we …

We present critic 2, a program for the analysis of quantum-mechanical atomic and molecular
interactions in periodic solids. This code, a greatly improved version of the previous critic …

Phonons are essential for understanding the thermal properties in monolayer transition
metal dichalcogenides. We investigate the lattice dynamics and thermodynamic properties …