Chemistry under high pressure
Thanks to the development of experimental high-pressure techniques and methods for
crystal-structure prediction based on quantum mechanics, in the past decade, numerous …
crystal-structure prediction based on quantum mechanics, in the past decade, numerous …
Two-dimensional ultrathin silica films
Two-dimensional (2D) ultrathin silica films have the potential to reach technological
importance in electronics and catalysis. Several well-defined 2D-silica structures have been …
importance in electronics and catalysis. Several well-defined 2D-silica structures have been …
Computational prediction of boron-based MAX phases and MXene derivatives
Conventional MAX phases (M is an early transition metal, A represents a p-block element or
Cd, and X is carbon or nitrogen) have so far been limited to carbides and/or nitrides. In the …
Cd, and X is carbon or nitrogen) have so far been limited to carbides and/or nitrides. In the …
Reactions of xenon with iron and nickel are predicted in the Earth's inner core
Studies of the Earth's atmosphere have shown that more than 90% of the expected amount
of Xe is depleted, a finding often referred to as the 'missing Xe paradox'. Although several …
of Xe is depleted, a finding often referred to as the 'missing Xe paradox'. Although several …
A stable compound of helium and sodium at high pressure
Helium is generally understood to be chemically inert and this is due to its extremely stable
closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization …
closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization …
Theoretical Prediction‐Assisted Synthesis and Characterization of Infrared Nonlinear Optical Material NaSrBS3
NaSrBS3, the first noncentrosymmetric alkali and alkaline earth metal mixed thioborate with
the isolated [BS3] as the building units, has been synthesized successfully under the …
the isolated [BS3] as the building units, has been synthesized successfully under the …
Prediction of fluorooxoborates with colossal second harmonic generation (SHG) coefficients and extremely wide band gaps: Towards modulating properties by tuning …
Fluorooxoborates have inspired investigations of deep‐ultraviolet (DUV) nonlinear optical
(NLO) materials that can meet the multiple criteria. Herein, five stable structures with the …
(NLO) materials that can meet the multiple criteria. Herein, five stable structures with the …
Xenon iron oxides predicted as potential Xe hosts in Earth's lower mantle
An enduring geological mystery concerns the missing xenon problem, referring to the
abnormally low concentration of xenon compared to other noble gases in Earth's …
abnormally low concentration of xenon compared to other noble gases in Earth's …
Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure
The noble gases are the most inert group of the periodic table, but their reactivity increases
with pressure. Diamond-anvil-cell experiments and ab initio modelling have been used to …
with pressure. Diamond-anvil-cell experiments and ab initio modelling have been used to …
Reactivity of He with ionic compounds under high pressure
Until very recently, helium had remained the last naturally occurring element that was known
not to form stable solid compounds. Here we propose and demonstrate that there is a …
not to form stable solid compounds. Here we propose and demonstrate that there is a …