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 …

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

We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle
Swarm Optimization) to predict the energetically stable/metastable crystal structures of …

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 …

Studies of polynitrogen phases are of great interest for fundamental science and for the
design of novel high energy density materials. Laser heating of pure nitrogen at 140 GPa in …

It is essential to know the arrangement of the atoms in a material in order to compute and
understand its properties. Searching for stable structures of materials using first-principles …

Poly-nitrogen compounds have been considered as potential high energy density materials
for a long time due to the large number of energetic N–N or N= N bonds. In most cases high …

Gathering leading specialists in the field of structure prediction, this book provides a unique
view of this complex and rapidly developing field, reflecting the numerous viewpoints of the …

The nitrogen triple bond dissociates in the 100 GPa pressure range and a rich variety of
single-bonded polymeric nitrogen structures unique to this element have been predicted up …

Group V elements in crystal structure isostructural to black phosphorus with unique
puckered two-dimensional layers exhibit exciting physical and chemical phenomena …