Recent progress in the synthesis and characterization of metal–organic frameworks (MOFs)
has opened the door to an increasing number of possible catalytic applications. The great …

Searching for new types of electrocatalysts with high stability, activity, and selectivity is
essential for the production of ammonia via electroreduction of nitrogen. Using density …

This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …

The recent advances in platinum-free and/or metal-free electrocatalysts for electrochemical
redox reactions at the electrodes of fuel cells in particular and, broadly speaking, energy …

Developing stable, ubiquitous, and efficient water-splitting photocatalyst material that has
extensive absorption in the visible-light range is desired for a sustainable solar energy …

Nitrogen-doped graphene supported single metal atoms are expected to achieve high
nitrogen reduction reaction (NRR) performance via the electroreduction process. Based on …

As the activation of N 2 molecules is generally regarded as the bottleneck in N 2 reduction, it
is of significant importance to develop promising strategies to efficiently activate N 2 …

Hydrogen abstraction reactions of polycyclic aromatic hydrocarbons (PAH) by H atoms play
a very important role in both PAH and soot formation processes. However, large …

Predicting the singlet–triplet splittings of divalent radicals is a challenging task for electronic
structure theory. In the present work, we investigate the performance of multiconfiguration …

Developing new catalysts that effectively promote electrocatalytic NO reduction (ENOR) is a
very important industrial field. A two‐dimensional (2D) metal‐organic framework (MOF) with …