Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

We present new facts about polymorphism based on (i) crystallographic data from the
Cambridge Structural Database (CSD, a database built over 50 years of community …

The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with
five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a …

Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …

An accurate determination of the electron correlation energy is an essential prerequisite for
describing the structure, stability, and function in a wide variety of systems. Therefore, the …

We investigate the performance of the dispersion correction D3 with and without an explicit
three-body dispersion term for the energetic and structural properties of rare gas and …

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

Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic
chemistry, determine not only the molecular packing but also the resulting electronic, optical …

The development and application of computational methods for studying molecular crystals,
particularly density-functional theory (DFT), is a large and ever-growing field, driven by their …

Crystal nucleation is relevant across the domains of fundamental and applied sciences.
However, in many cases, its mechanism remains unclear due to a lack of temporal or spatial …