Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

The use of vast amounts of high-purity water for hydrogen production may aggravate the
shortage of freshwater resources. Seawater is abundant but must be desalinated before use …

Ammonia plays a substantial role in agriculture and the next generation of carbon-free
energy supply. Electrocatalytic nitrate reduction to NH3 is attractive for nitrate removal and …

No design rules have yet been established for producing solid electrolytes with a lithium-ion
conductivity high enough to replace liquid electrolytes and expand the performance and …

Ammonia is a critical component in fertilizers, pharmaceuticals, and fine chemicals and is an
ideal, carbon-free fuel. Recently, lithium-mediated nitrogen reduction has proven to be a …

Aqueous ammonium-ion batteries (AAIBs) have attracted tremendous attentions due to their
plentiful resources, inherent security and environmental friendliness. From the first-principles …

Subnanometric metal clusters usually have unique electronic structures and may display
electrocatalytic performance distinctive from single atoms (SAs) and larger nanoparticles …

Nitrogen-coordinated single atom iron sites (FeN4) embedded in carbon (Fe–N–C) are the
most active platinum group metal-free oxygen reduction catalysts for proton-exchange …

Electrocatalytic urea synthesis is an emerging alternative technology to the traditional
energy-intensive industrial urea synthesis protocol. Novel strategies are urgently needed to …