Rational design of compounds with specific properties requires understanding and fast
evaluation of molecular properties throughout chemical compound space—the huge set of …

Solid-state chemists have been consistently successful in envisioning and making new
compounds, often enlisting the tools of theoretical solid-state physics to explain some of the …

High-throughput computational materials design is an emerging area of materials science.
By combining advanced thermodynamic and electronic-structure methods with intelligent …

Significant progress has been made in the field of a priori crystal structure prediction, with a
number of recent remarkable success stories. Herein, we briefly outline the methods that …

In the past few years, the efficiency of solar cells based on hybrid organic–inorganic
perovskites has exceeded the level needed for commercialization. However, existing …

Tailoring the functional properties of advanced organic/inorganic heterogeneous devices to
their intended technological applications requires knowledge and control of the microscopic …

Experimental studies of compressed matter are now routinely conducted at pressures
exceeding 1 mln atm (100 GPa) and occasionally at pressures greater than 10 mln atm (1 …

A well‐defined notion of chemical compound space (CCS) is essential for gaining rigorous
control of properties through variation of elemental composition and atomic configurations …

Crystal structure prediction algorithms have become powerful tools for materials discovery in
recent years, however, they are usually limited to relatively small systems. The main …

By means of variable-compositional evolutionary algorithms, in combination with first-
principles calculations, the compositions, structures and mechanical properties of the W–B …