This is a review of atomic pair distribution function (PDF) analysis as applied to the study of
molecular materials. The PDF method is a powerful approach to study short-and …

Water is unique in its number of unusual, often called anomalous, properties. When hot it is
a normal simple liquid; however, close to ambient temperatures properties, such as the …

Despite more than 50 years of investigation, it is still unclear how the underlying structure of
relaxor ferroelectrics gives rise to their defining properties, such as ultrahigh piezoelectric …

Four recent x-ray diffraction measurements of ambient liquid water are reviewed here. Each
of these measurements represents a significant development of the x-ray diffraction …

Water is a complex liquid that displays a surprising array of unusual properties, the most
famous being the density maximum at about 4° C. The origin of these anomalies is still a …

In this work, we report the results of a series of density functional theory (DFT) based ab
initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of …

The present paper reviews the investigation of ambient water structure and focusses in
particular on the determination of the radial distribution functions of water from total …

We show how machine learning techniques based on Bayesian inference can be used to
enhance the computer simulation of molecular materials, focusing here on water. We train …

Here we present diffraction data that yield the oxygen-oxygen pair distribution function, g OO
(r) over the range 254.2–365.9 K. The running OO coordination number, which represents …

The ReaxFF protein reactive force field (protein-2013) has been successfully employed to
simulate the biomolecules and membrane fuel cells, but it inaccurately describes the weak …