The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …

The latest release of the Crystal program for solid‐state quantum‐mechanical ab initio
simulations is presented. The program adopts atom‐centered Gaussian‐type functions as a …

A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …

The prediction of the crystal structures that a given organic molecule is likely to form is an
important theoretical problem of significant interest for the pharmaceutical and agrochemical …

The thermal expansion properties of crystalline organic compounds are investigated by data
mining of the Cambridge Structural Database (CSD). The mean volumetric thermal …

During the past two decades, density-functional (DF) theory has evolved from niche
applications for simple solid-state materials to become a workhorse method for studying a …

Recently, molecule-based luminescent materials have been drawing extensive attention
due to their desirable properties and promising applications in the fields of sensors, lighting …

We present revised reference values for cell volumes and lattice energies for the widely
used X23 benchmark set of molecular crystals by including the effect of thermal expansion …

The ability of theoretical chemists to quantitatively model the weak forces between organic
molecules is being exploited to predict their crystal structures and estimate their physical …

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 …