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

The investigation of two‐dimensional (2D) ferroelectrics has attracted significant interest in
recent years for applications in functional electronics. Without the limitation of a finite size …

Metal-catalysed reactions are often hypothesized to proceed on bifunctional active sites,
whereby colocalized reactive species facilitate distinct elementary steps in a catalytic …

Discovery of robust yet reversibly switchable electric dipoles at reduced dimensions is
critical to the advancement of nanoelectronics devices. Energy bands flat in momentum …

QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …

Carbon structures with covalent bonds connecting C60 molecules have been reported,–, but
their production methods typically result in very small amounts of sample, which restrict the …

On the basis of constraints from reported experimental observations and density functional
theory simulations, we propose a mechanism for the reduction of CO2 to C2 products on …

Among the candidates to replace Li-ion batteries, Li–S cells are an attractive option as their
energy density is about five times higher (~ 2,600 Wh kg− 1). The success of Li–S cells …

Despite being only one-atom thick, defect-free graphene is considered to be completely
impermeable to all gases and liquids,,,,,,,,–. This conclusion is based on theory,,,,–and …

This Review flows from past attempts to develop a (rechargeable) battery technology based
on Ca via crucial breakthroughs to arrive at a comprehensive discussion of the current …