Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …

Thanks to the development of experimental high-pressure techniques and methods for
crystal-structure prediction based on quantum mechanics, in the past decade, numerous …

Pressure is a fundamental thermodynamic variable that can be used to control the properties
of materials, because it reduces interatomic distances and profoundly modifies electronic …

Net atomic charges (NACs) are widely used in all chemical sciences to concisely summarize
key information about the partitioning of electrons among atoms in materials. The objective …

Pressure has long been recognized as a fundamental thermodynamic variable but its
application was previously limited by the available pressure vessels and probes. The …

Net atomic charges (NACs) are widely used throughout the chemical sciences to concisely
summarize key information about charge transfer between atoms in materials. The vast …

We present new developments of the evolutionary algorithm USPEX for crystal structure
prediction and its adaptation to cluster structure prediction. We show how to generate …

Crystal structure predictions based on first-principles calculations have gained great
success in materials science and solid state physics. However, the remaining challenges …

Although high-voltage-stable halide solid electrolytes (SEs) have emerged, only a few Na+
halide SEs have been developed thus far. Moreover, the use of expensive elements reduces …

Helium is generally understood to be chemically inert and this is due to its extremely stable
closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization …