Active research is ongoing that investigates the properties of matter under extreme pressure.
Such condensed matter is found inside planets at millions of atmospheres and thousands of …

While exploring potential superconductors in the CSH ternary system using first-principles
crystal structure prediction methods, we uncovered a class of hydride perovskites based on …

Crystal structure prediction at high pressures unbiased by any prior known structure
information has recently become a topic of considerable interest. We here present a short …

Evolutionary crystal structure prediction proved to be a powerful approach for studying a
wide range of materials. Here we present a specifically designed algorithm for the prediction …

Many-body potential energy functions (PEFs) based on the TTM-nrg and MB-nrg theoretical/
computational frameworks are developed from coupled cluster reference data for neat …

Methane is an extremely important energy source with a great abundance in nature and
plays a significant role in planetary physics, being one of the major constituents of giant …

Hydrogen hydrates are among the basic constituents of our solar system's outer planets,
some of their moons, as well Neptune-like exo-planets. The details of their high-pressure …

BaReH9 is an exceedingly high-hydrogen-content metal hydride that is predicted to exhibit
interesting behavior under pressure. The high-pressure electronic properties of this material …

Carbon nanotubes and graphene have been the subject of intense scientific research since
their relatively recent discoveries. This book introduces the reader to the science behind …

X-ray diffraction indicates that the structure of the recently discovered carbonaceous sulfur
hydride (C–S–H) room-temperature superconductor is derived from previously established …