Harmonic, quasi-harmonic, and anharmonic phonon properties of crystals are getting to be
better predicted using first-principles phonon calculations by virtue of the progress of the …

The atomic simulation environment (ASE) is a software package written in the Python
programming language with the aim of setting up, steering, and analyzing atomistic …

Electrochemically converting nitrate, a widespread water pollutant, back to valuable
ammonia is a green and delocalized route for ammonia synthesis, and can be an appealing …

We present the VASPKIT, a command-line program that aims at providing a robust and user-
friendly interface to perform high-throughput analysis of a variety of material properties from …

Electroluminescence efficiencies of metal halide perovskite nanocrystals (PNCs) are limited
by a lack of material strategies that can both suppress the formation of defects and enhance …

Lead halide perovskites are promising semiconductors for light-emitting applications
because they exhibit bright, bandgap-tunable luminescence with high colour purity …

Multimetallic alloys (MMAs) with various compositions enrich the materials library with
increasing diversity and have received much attention in catalysis applications. However …

Constructing an efficient alkaline hydrogen evolution reaction (HER) catalyst with low
platinum (Pt) consumption is crucial for the cost reduction of energy devices, such as …

INTRODUCTION Metal halide perovskite solar cells (PSCs) have reached a power-
conversion efficiency (PCE) of 25.2%, thus exceeding other thin-film solar cells. FAPbI3 …

The realization of long-range ferromagnetic order in two-dimensional van der Waals
crystals, combined with their rich electronic and optical properties, could lead to new …