Invarioms are aspherical atomic scattering factors that enable structure refinement of more
accurate and more precise geometries than refinements with the conventional independent …

The development of charge density analysis has undergone a major renaissance in the last
two decades. In recent years, the characterization of bonding features associated with atoms …

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

Sugar alcohols are one promising candidate for phase-change materials (PCMs) in energy
industrial societies because of their large thermal storage capacity. In this paper, we …

Solid-liquid phase change is one of the most favorable means of compact heat storage in
the built environment. Recent studies propose C4-C6 polyalcohols for seasonal storage …

Case studies of 1T-TiSe2 and YBa2Cu3O7− δ have demonstrated that X-ray diffraction
(XRD) studies can be used to trace even subtle structural phase transitions which are …

Fully periodic Hartree–Fock and density functional theory calculations have been used to
compute the anisotropic displacement parameters (ADPs) of molecular crystals at different …

Single-crystal X-ray diffraction structural results for benzidine dihydrochloride, hydrated and
protonated N, N, N, N-peri (dimethylamino) naphthalene chloride, triptycene …

This study demonstrates and tests the refinement of a lattice-dynamical model derived from
periodic ab initio calculations at the Γ point against elastic diffraction data (X-ray or neutron) …

In the first paper of this series [Hoser & Madsen (2016). Acta Cryst. A72, 206–214], a new
approach was introduced which enables the refinement of frequencies of normal modes …