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 …

Approximate wavefunctions can be improved by constraining them to reproduce
observations derived from diffraction and scattering experiments. Conversely, charge …

The capabilities of the Crystal14 program are presented, and the improvements made with
respect to the previous Crystal09 version discussed. Crystal14 is an ab initio code that uses …

CRYSTAL is a periodic ab initio code that uses a Gaussian-type basis set to express
crystalline orbitals (ie, Bloch functions). The use of atom-centered basis functions allows …

Hirshfeld atom refinement (HAR) is a method which determines structural parameters from
single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made …

Hirshfeld atom refinement (HAR) is a novel X-ray structure refinement technique that
employs aspherical atomic scattering factors obtained from stockholder partitioning of a …

An ab initio quantum-mechanical theoretical framework is presented to compute the thermal
properties of molecular crystals. The present strategy combines dispersion-corrected density …

A general-purpose, fully automated, computationally efficient implementation is presented of
a series of techniques for the simultaneous description of pressure and temperature effects …

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

The low-frequency range of vibrational spectra is sensitive to collective vibrations of the
lattice. In molecular crystals, it can be decisive in identifying the structure of different …