Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …

Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …

Copper-based catalysts play a pivotal role in many industrial processes and hold a great
promise for electrocatalytic CO2 reduction reaction into valuable chemicals and fuels …

Kohn–Sham density functional theory is the workhorse computational method in materials
and surface science. Unfortunately, most semilocal density functionals predict surfaces to be …

This Perspective presents a personal overview of the current status of the theory of chemical
kinetics and mechanisms for complex processes. We attempt to assess the status of the field …

Catalysts are urgently needed to remove the residual CO in hydrogen feeds through
selective oxidation for large-scale applications of hydrogen proton exchange membrane fuel …

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …

The nature of froth flotation is to selectively hydrophobize valuable minerals by collector
adsorption so that the hydrophobized mineral particles can attach air bubbles. In recent …

Water dissociation on transition-metal catalysts is an important step in steam reforming and
the water-gas shift reaction. To probe the effect of translational and vibrational activation on …

Catalysts are widely used to increase reaction rates. They function by stabilizing the
transition state of the reaction at their active site, where the atomic arrangement ensures …