In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

This Review highlights basic and transition metal conducting and semiconducting oxides.
We discuss their material and electronic properties with an emphasis on the crystal …

Photochemical conversion of CO2 into high-value C2+ products is difficult to achieve due to
the energetic and mechanistic challenges in forming multiple CC bonds. Herein, an efficient …

Oxygen evolution reaction (OER) is of crucial importance to sustainable energy and
environmental engineering, and layered double hydroxides (LDHs) are among the most …

Surface reconstruction generates real active species in electrochemical conditions; rational
regulating reconstruction in a targeted manner is the key for constructing highly active …

The development of acid-stable oxygen evolution reaction electrocatalysts is essential for
high-performance water splitting. Here, we report an electrocatalyst with Ru-atom-array …

Interatomic potentials (IAPs), which describe the potential energy surface of atoms, are a
fundamental input for atomistic simulations. However, existing IAPs are either fitted to narrow …

Polarons are quasiparticles that easily form in polarizable materials due to the coupling of
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …

Despite the fact that high‐valent nickel‐based oxides exhibit promising catalytic activity for
the urea oxidation reaction (UOR), the fundamental questions concerning the origin of the …

The skyrocketing production of lithium-ion batteries (LIBs) for electric vehicles portends that
tremendous numbers of used LIBs will be generated. However, the recycling of used LIBs is …