A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …

Abstract Ammonia borane H 3 Nsingle bondBH 3, first reported in 1955, is isoelectronic with
ethane H 3 Csingle bondCH 3, but it has much different properties owing to (i) the nitrogen …

Emphasising essential methods and universal principles, this textbook provides everything
students need to understand the basics of simulating materials behaviour. All the key topics …

In addressing the global demand for clean and renewable energy, hydrogen stands out as
the most suitable candidate for many fuel applications that require practical and efficient …

Doping hydrogen by an impurity has emerged as a possible route toward the metallization of
hydrogen at experimentally achievable pressures. Evolutionary structure searches coupled …

Trimethylamine borane (TMAB,(CH3) 3N· BH3) is widely used as a reliable precursor in
various chemical syntheses and has a theoretical hydrogen content of 16.6 wt%, making it a …

In situ high-pressure Raman spectroscopy and synchrotron X-ray diffraction (XRD) have
been employed to investigate the behavior of the energetic material urea nitrate ((NH2) …

Although ammonia borane is isoelectronic with ethane and they have similar structures,
BH3NH3 exhibits rather atypical bonding compared to that in CH3CH3. The central bond in …

Phenalenyl, an open-shell neutral radical that can form both π-stacked dimers and
conducting molecular crystals, has gained attention for its interesting and potentially useful …

Ammonia borane (NH3BH3) has been widely used as an effective hydrogen source for
synthesizing prominent high-temperature superconducting superhydrides. Since unreacted …