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

Energy‐related materials are crucial for advancing energy technologies, improving
efficiency, reducing environmental impacts, and supporting sustainable development …

Crystals are integral to a variety of industrial applications, such as the development of
pharmaceuticals and advancements in material science. To anticipate crystal behavior and …

The report of near-ambient superconductivity in nitrogen-doped lutetium hydrides (Lu-NH)
has generated a great interest. However, conflicting results raised doubts regarding …

Metal–organic frameworks (MOFs) are a class of hybrid porous materials that have gained
prominence as a noteworthy material with varied applications. Currently, MOFs are in …

Crystal structure prediction (CSP) is now increasingly used in the discovery of novel
materials with applications in diverse industries. However, despite decades of …

Would you rather search for a line inside a cube or a point inside a square? Physics-based
simulations and wet-lab experiments often have symmetries (degeneracies) that allow …

Abstract Following the Materials Genome Initiative project, materials research has embarked
a new research paradigm centered around material repositories, significantly accelerating …

This study aimed to formulate and optimize metolazone (MLZ) co-crystals incorporating fast-
dissolving films (OFDFs) as an agreeable oral formulation for improving the bioavailability of …

We find a candidate for new permanent-magnet materials with the 1–16 stoichiometry on the
basis of first-principles calculations utilizing a materials database. An extremely iron-rich …