Crystal structure predictions based on first-principles calculations have gained great
success in materials science and solid state physics. However, the remaining challenges …

Molecular dynamics (MD) simulations play an important role in understanding and
engineering heat transport properties of complex materials. An essential requirement for …

Context. Uranus's bulk composition remains unknown. Although there are clear indications
that Uranus's interior is not fully convec-tive, and therefore has a non-adiabatic temperature …

Reactor pressure vessels and fuel cladding tubes have repeatedly failed due to zirconium
hydrides. Zirconium hydride precipitation and growth are directly affected by hydrogen atom …

The elements hydrogen, carbon, nitrogen and oxygen are assumed to comprise the bulk of
the interiors of the ice giant planets Uranus, Neptune, and sub-Neptune exoplanets. The …

The best molecular line lists for astrophysical applications today require both high accuracy
of line positions for strong lines as well as high overall completeness. The former is required …

Using first-principles calculations and crystal structure search methods, we found that many
covalently bonded molecules such as H2, N2, CO2, NH3, H2O and CH4 may react with …

Magnesium is an abundant metal element in space, and magnesium chemistry has vital
importance in the evolution of interstellar medium (ISM) and circumstellar regions, such as …

Stable compounds comprising nitrogen, sulfur, and hydrogen elements hold significant
promise in hydride superconductors and astrophysical matter. Herein, we utilize a blend of …

Understanding how materials melt is crucial for their practical applications and development,
thereby enabling us to predict their behavior in real-world environmental conditions …