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

A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …

Modifying Pt surfaces by foreign metals with a higher oxophilicity is a promising approach to
improve the kinetics of hydrogen evolution and oxidation reactions. The role of foreign …

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

The complexity of heterogeneous catalysts means that a priori design of new catalytic
materials is difficult, but the well-defined nature of single-atom–alloy catalysts has made it …

The climbing image nudged elastic band method (CI-NEB) is used to identify reaction
coordinates and to find saddle points representing transition states of reactions. It can make …

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

Direct propane dehydrogenation (PDH) to propylene is a desirable commercial reaction but
is highly endothermic and severely limited by thermodynamic equilibrium. Routes that …

Carbon–carbon bond cleavage reactions, adapted to deconstruct aliphatic hydrocarbon
polymers and recover the intrinsic energy and carbon value in plastic waste, have typically …

Copper electrocatalysts have been shown to selectively reduce carbon dioxide to
hydrocarbons. Nevertheless, the absence of a systematic study based on time-resolved …