The aim of this review is threefold. On the one hand, we intend it to serve as a gentle
introduction to the Interacting Quantum Atoms (IQA) methodology for those unfamiliar with it …

The electron density determines all properties of a system of nuclei and electrons. It is both
computable and observable. Its topology allows gaining insight into the mechanisms of …

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 …

The relationship between the structure and the properties of a drug or material is a key
concept of chemistry. Knowledge of the three-dimensional structure is considered to be of …

The fourth version of the program package WinCSD is multi-purpose computer software for
crystallographic calculations using single-crystal and powder X-ray and neutron diffraction …

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 …

The electronic charge density plays a central role in determining the behavior of matter at
the atomic scale, but its computational evaluation requires demanding electronic-structure …

To design advanced functional materials, different concepts are currently pursued, including
machine learning and high-throughput calculations. Here, a different approach is presented …

Chemists continuously harvest the power of non-covalent interactions to control phenomena
in both the micro-and macroscopic worlds. From the quantum chemical perspective, the …

Hirshfeld atom refinement (HAR) is a method which determines structural parameters from
single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made …