In the last decade, ab initio simulations and especially Car–Parrinello molecular dynamics
have significantly contributed to the improvement of our understanding of both the physical …

Quantum crystals abound in the whole range of solid-state species. Below a certain
threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids …

The opportunities for doing scattering experiments at synchrotron and neutron facilities have
grown rapidly in recent years and are set to continue to do so into the foreseeable future …

A path-integral Car-Parrinello molecular dynamics simulation of liquid water and ice is
performed. It is found that the inclusion of nuclear quantum effects systematically improves …

With the development of potent x-ray sources at many synchrotron laboratories worldwide,
Compton scattering has become a standard tool for studying electron densities in materials …

Neutron-based experimental techniques have been continuously improved, refined and
strengthened since the pioneering experiments conducted by Clifford Shull and Bertram …

Studies of single-particle momentum distributions in light atoms and molecules are reviewed
with specific emphasis on experimental measurements using the deep inelastic neutron …

We present an ab initio study of the stability and defect reactions of neutral and charged H
interstitial (H i) and H vacancy (H v) in KH 2 PO 4 (KDP). We find that while there is no …

Dielectric properties of the hydrogen-bonded ferroelectric crystal KH2PO4 (KDP) differ
significantly from those of KD2PO4 (DKDP). It is well established that deuteration affects the …

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 …