Progress in the discovery of new materials has been accelerated by the development of
reliable quantum-mechanical approaches to crystal structure prediction. The properties of a …

Silicene, the ultimate scaling of a silicon atomic sheet in a buckled honeycomb lattice,
represents a monoelemental class of two-dimensional (2D) materials similar to graphene …

Biological systems respond to and communicate through biophysical cues, such as
electrical, thermal, mechanical and topographical signals. However, precise tools for …

Interatomic potential models based on machine learning (ML) are rapidly develo** as
tools for material simulations. However, because of their flexibility, they require large fitting …

Clathrates represent a fascinating class of inorganic materials with a unique structural motif:
3D framework with large polyhedral cages encapsulating guest ions. Weak electrostatic …

We report the first high-pressure single-crystal structures of hybrid perovskites. The
crystalline semiconductors (MA) PbX3 (MA= CH3NH3+, X= Br–or I–) afford us the rare …

Polymeric nitrogen, stabilized by compressing pure molecular nitrogen, has yet to be
recovered to ambient conditions, precluding its application as a high-energy density …

Pressure profoundly alters all states of matter. The symbiotic development of ultrahigh-
pressure diamond anvil cells, to compress samples to sustainable multi-megabar pressures; …

Carbon is one of the most fascinating elements due to its structurally diverse allotropic forms
stemming from its bonding varieties (sp, sp 2 and sp 3). Exploring new forms of carbon has …

The energy landscape of carbon is exceedingly complex, hosting diverse and important
metastable phases, including diamond, fullerenes, nanotubes, and graphene. Searching for …