Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …

How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …

Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …

Whereas the interactions between water molecules are dominated by strongly directional
hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der …

The all-inorganic perovskite barium zirconate, BaZrO3, is a widely used material in a range
of different technological applications. However, fundamental questions surrounding the …

This work provides an up-to-date account of the use of electron-volt neutron spectroscopy in
materials research. This is a growing area of neutron science, capitalising upon the unique …

This work considers how the properties of hydrogen bonded complexes, X–H⋯ Y, are
modified by the quantum motion of the shared proton. Using a simple two-diabatic state …

One of the most prominent consequences of the quantum nature of light atomic nuclei is that
their kinetic energy does not follow a Maxwell–Boltzmann distribution. Deep inelastic …

Bioactive glass ionomer cements (GICs) have been in widespread use for∼ 40 years in
dentistry and medicine. However, these composites fall short of the toughness needed for …

Despite the inherently quantum mechanical nature of hydrogen bonding, it is unclear how
nuclear quantum effects (NQEs) alter the strengths of hydrogen bonds. With this in mind, we …