The unprecedented ability of computations to probe atomic-level details of catalytic systems
holds immense promise for the fundamentals-based bottom-up design of novel …

Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …

Energy decomposition analysis (EDA) is an important class of methods to explore the nature
of interaction between fragments in a chemical system. It can decompose the interaction …

Climate change has prompted scientists to search for possible ways of reducing CO2
emissions or even capturing it from the atmosphere. Catalytic reduction of CO2 into value …

Rechargeable Li-metal batteries using high-voltage cathodes can deliver the highest
possible energy densities among all electrochemistries. However, the notorious reactivity of …

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 predictions of binding energies and reaction barriers provide
invaluable data for analyzing chemical transformations in heterogeneous catalysis. For high …

It is a considerably promising strategy to produce fuels and high‐value chemicals through
an electrochemical conversion process in the green and sustainable energy systems …

The activation of O2 on metal surfaces is a critical process for heterogeneous catalysis and
materials oxidation. Fundamental studies of well-defined metal surfaces using a variety of …

Point defects and impurities strongly affect the physical properties of materials and have a
decisive impact on their performance in applications. First-principles calculations have …