Gold is an element whose unique properties are strongly influenced by relativistic effects. A
large body of appropriate calculations now exists and its main conclusions are summarized …

Electron transfer (ET) is a fundamental process in physics, chemistry, and biology. 1 Charge
transfer determines phenomena like oxidation and reduction, bond activation and bond …

As a zero-carbon fuel, hydrogen can be produced via electrochemical water splitting using
clean electric energy by the hydrogen evolution reaction (HER) process. The ultimate goal of …

Very recently, a type of two-dimensional (2 D) crystals, M Si 2 N 4 (M= Mo, W), has been
successfully synthesized in experiment [Y.-L. Hong, Science 369, 670 (2020) …

Atomic clusters are aggregates of atoms containing a few to several thousand atoms. Due to
the small size of these pieces of matter, the properties of atomic clusters in general are …

The fascinating particle size dependence to the physical, photophysical, and chemical
properties of gold has motivated thousands of studies focused on exploring the ability of …

The effects of single metal atom (Pt, Pd, Rh and Ru) adsorption on the photocatalytic
properties of anatase TiO 2 are investigated by means of the first-principles calculations …

Static polarizabilities and optical absorption spectra for the ground state structures of gold
clusters (Au n, n= 2–14 and 20) are investigated from first principles within static and time …

Neural network potentials trained by first-principles density functional theory total energies
were applied to search for global minima of gold nanoclusters within the basin-hopping …

Rapid synthesis of Cu CeO2 catalysts by flame spray pyrolysis produces highly active Cu
dimer morphologies without the need for additional catalyst pretreatment. The active Cu …