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 …

Q uantum ESPRESSO is an open-source distribution of computer codes for quantum-
mechanical materials modeling, based on density-functional theory, pseudopotentials, and …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

Doping is usually the first step to tailor thermoelectrics. It enables precise control of the
charge‐carrier concentration and concomitant transport properties. Doping should also turn …

We report and discuss the results of a detailed first-principles calculations of the structural,
elastic, electronic, optical and thermoelectric properties of the new Zintl phase dibarium zinc …

To distinguish between chemical bonding and physical binding is usually simple. They
differ, in the normal case, in both interaction strength (binding energy) and interaction length …

Undoubtedly humidity is a non-negligible and sensitive problem for cellulose, which is
usually regarded as one disadvantage to cellulose-based materials because of the …

Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. 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 …