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 …

We prepared bulk samples of supercooled liquid water under pressure by isochoric heating
of high-density amorphous ice to temperatures of 205±10 kelvin, using an infrared …

Salt water is ubiquitous, playing crucial roles in geological and physiological processes.
Despite centuries of investigations, whether or not water's structure is drastically changed by …

Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is
crucial for the elucidation and design of chemical processes. However, the simulation of …

The origin of water's anomalies has been a matter of long-standing debate. A two-state
model, dating back to Röntgen, relies on the dynamical coexistence of two types of local …

Under extreme conditions of high pressure and temperature, liquids can undergo substantial
structural transformations as their atoms rearrange to minimise energy within a more …

A combination of theory, X-ray diffraction (XRD) and extended x-ray absorption fine structure
(EXAFS) are used to probe the hydration structure of aqueous Na+. The high spatial …

Developing accurate ab initio molecular dynamics (AIMD) models that capture both
electronic reorganization and nuclear quantum effects associated with hydrogen bonding is …

Water is the essential liquid on earth since it not only plays vital roles in living systems but
also has a significant impact on our daily life from various industrial applications to earth's …

Multiple numerical studies have unambiguously shown the existence of a liquid–liquid
critical point in supercooled states for different numerical models of water, and various …