Hydrogen atoms can provide high phonon frequencies and strong electron–phonon
coupling in hydrogen-rich materials, which are believed to be potential high-temperature …

The computational and experimental exploration of the phase diagrams of binary hydrides
under high pressure has uncovered phases with novel stoichiometries and structures, some …

At high pressure, the typical behavior of elements dictated by the periodic table—including
oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few—is …

Evolutionary structure searches predict three new phases of iodine polyhydrides stable
under pressure. Insulating P 1-H5I, consisting of zigzag chains of (HI) δ+ and H2δ …

The study of hydrogen bonds near symmetrization limit at high pressures is of importance to
understand proton dynamics in complex bio-geological processes. We report here the …

Hydrogen bond networks play a crucial role in biomolecules and molecular materials such
as ices. How these networks react to pressure directs their properties at extreme conditions …

A linear-scaling, embedded-fragment, second-order many-body perturbation (MP2) method
with basis sets up to aug-cc-pVTZ is applied to the antiparallel structure of solid hydrogen …

A priori crystal structure prediction techniques have been used to explore the phase
diagrams of hydrides of main group elements under pressure. A number of novel phases …

Here, we propose a multicenter bond theory that addresses the origin and mechanisms
behind the formation of electron-rich multicenter bonds (ERMBs) and electron-deficient …

Aquodiium (H 4 O 2+), an isoelectronic analog of the ammonium ion (NH 4+), can
theoretically be formed by combining a molecule of water (H 2 O) with two protons. However …