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

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

The past couple of years have witnessed a remarkable burst in the development of organic
field-effect transistors (OFETs), with a number of organic semiconductors surpassing the …

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

1.1 Objectives A major objective of theoretical and computational chemistry is the calculation
of the energy and properties of molecules, so that chemical reactivity and material properties …

The last three decades have seen dramatic progress in the development and application of
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …

Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

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 …

A benchmark for non-covalent interactions in solids (C21) based on the experimental
sublimation enthalpies and geometries of 21 molecular crystals is presented. Thermal and …