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

Using four different benchmark sets of molecular crystals, we establish the level of
confidence for lattice energies estimated using CE-B3LYP model energies and experimental …

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 …

Conspectus Molecular compounds, organic and inorganic, crystallize in diverse and
complex structures. They continue to inspire synthetic efforts and “crystal engineering”, with …

The standard state enthalpy of formation and the enthalpy of sublimation are essential
thermochemical parameters determining the performance and application prospects of …

Molecular crystals are important for many applications, including energetic materials,
organic semiconductors, and the development and commercialization of pharmaceuticals …

In this work, three new pharmaceutical salts of fenbendazole (FNB), a benzimidazole-based
anthelmintic drug, with sulfonic acids have been obtained and thoroughly investigated by …

Many-body effects in ice are investigated through a systematic analysis of the lattice
energies of several proton ordered and disordered phases, which are calculated with …

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 …

The generalized energy-based fragmentation (GEBF) approach under periodic boundary
conditions (PBCs) has been developed to facilitate calculations of molecular crystals …