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

Electron dispersion forces play a crucial role in determining the structure and properties of
biomolecules, molecular crystals, and many other systems. However, an accurate …

A density functional theory (DFT) based composite electronic structure approach is
proposed to efficiently compute structures and interaction energies in large chemical …

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 …

How do molecules aggregate in solution, and how do these aggregates consolidate
themselves in crystals? What is the relationship between the structure of a molecule and the …

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

Nearly twenty years ago, Dunitz and Bernstein described a selection of intriguing cases of
polymorphs that disappear. The inability to obtain a crystal form that has previously been …

A computational study of 1061 experimentally determined crystal structures of 508
polymorphic organic molecules has been performed with state-of-the-art lattice energy …

The physicochemical properties of molecular crystals, such as solubility, stability,
compactability, melting behaviour and bioavailability, depend on their crystal form. In silico …

Generally speaking, molecular compounds have a strong tendency to have crystalline order
in the solid state. Amorphous materials do exist, of course, but they are rarely the most stable …