In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …

Long persistent luminescence (LPL) has gained considerable attention for the applications
in decoration, emergency signage, information encryption and biomedicine. However …

High-entropy oxides (HEOs), which contain five or more metal cations that are generally
thought to be randomly mixed in a crystalline oxide lattice, can exhibit unique and enhanced …

Ammonia decomposition on lithium imide surfaces has been intensively investigated owing
to its potential role in a sustainable hydrogen-based economy. Here, through advanced …

The magnetic ground state of single crystalline RuO 2 was investigated by the muon spin
rotation and relaxation (μ SR) experiment. The spin precession signal due to the …

Twisted heterostructures of two-dimensional crystals offer almost unlimited scope for the
design of new metamaterials. Here we demonstrate a room temperature ferroelectric …

Perovskite semiconductors are an attractive option to overcome the limitations of established
silicon based photovoltaic (PV) technologies due to their exceptional opto‐electronic …

A key challenge in materials discovery is to find high-temperature superconductors.
Hydrogen and hydride materials have long been considered promising materials displaying …

Over the past several decades, electron and scanning probe microscopes have become
critical components of condensed matter physics, materials science and chemistry research …