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

The reliability of organic molecular crystal structure prediction has improved tremendously in
recent years. Crystal structure predictions for small, mostly rigid molecules are quickly …

Pressure and temperature influence all properties of a chemical system. And determine the
fate of a chemical reaction. Gases—and phase and chemical equilibria involving gaseous …

Prediction of stable crystal structures at given pressure-temperature conditions, based only
on the knowledge of the chemical composition, is a central problem of condensed matter …

Most of the oxidized carbon in the Earth's lower mantle is believed to be stored in the high-
pressure forms of MgCO3 and/or CaCO3 or possibly even CO2. Recently, through ab initio …

The nature and extent of Earth's deep carbon cycle remains uncertain. This chapter
considers high-pressure carbon-bearing minerals, including those of Earth's mantle and …

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 …

The thermodynamic stability of Li2MnSiO4 polymorphs and their electrochemical properties
as electrode for Li batteries are investigated combining experimental and computational …

Organic crystals frequently adopt multiple distinct polymorphs exhibiting different properties.
The ability to predict not only what crystal forms might occur, but under what experimental …

Conspectus Molecular crystals are chemists' solids in the sense that their structures and
properties can be understood in terms of those of the constituent molecules merely …