Abstract Machine learning (ML) is rapidly revolutionizing many fields and is starting to
change landscapes for physics and chemistry. With its ability to solve complex tasks …

Two hydrogen-rich materials, H 3 S and LaH 10, synthesized at megabar pressures, have
revolutionized the field of condensed matter physics providing the first glimpse to the …

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 …

In the search for new functional materials, quantum mechanics is an exciting starting point.
The fundamental laws that govern the behaviour of electrons have the possibility, at the …

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

With the increased electromagnetic wave (EMW) threat to military and human health, the
development of EMW-absorbing materials is crucial. Metal-organic framework derivatives …

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

Hydrogen-rich compounds hold promise as high-temperature superconductors under high
pressures. Recent theoretical hydride structures on achieving high-pressure …

Once the crystal structure of a chemical substance is known, many properties can be
predicted reliably and routinely. Therefore if researchers could predict the crystal structure of …

During the past decade, computer simulations based on a quantum‐mechanical description
of the interactions between electrons and between electrons and atomic nuclei have …