The global demand for data storage and processing has increased exponentially in recent
decades. To respond to this demand, research efforts have been devoted to the …

Manganese-based materials are considered as one of the most promising energy storage
cathode materials for zinc-ion batteries (ZIBs). In order to achieve major breakthroughs in …

Catalytic conversion of polysulfides is regarded as a crucial approach to enhancing kinetics
and suppressing the shuttle effect in lithium–sulfur (Li–S) batteries. However, the activity …

Nitrogen-doped graphitic carbon materials hosting single-atom iron (Fe–N–C) are major non-
precious metal catalysts for the oxygen reduction reaction (ORR). The nitrogen-coordinated …

Rational design efficient transition metal-based electrocatalysts for oxygen evolution
reaction (OER) is critical for water splitting. However, industrial water-alkali electrolysis …

Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …

The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure
Reconstruction) enables chemical‐bonding analysis based on periodic plane‐wave (PAW) …

Efficient water electrolyzers are constrained by the lack of low-cost and earth-abundant
hydrogen evolution reaction (HER) catalysts that can operate at industry-level conditions …