Amorphous materials are metastable solids with only short-range order at the atomic scale,
which results from local intermolecular chemical bonding. The lack of long-range order …

Solar driven catalysis on semiconductors to produce clean chemical fuels, such as
hydrogen, is widely considered as a promising route to mitigate environmental issues …

Self-trapped excitons (STEs) have attracted tremendous attention due to their intriguing
properties and potential optoelectronic applications. STEs are formed from the lattice …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …

We present periodic density functional theory (DFT) calculations of bulk ceria and its low
index surfaces (111),(110) and (100). We find that the surface energies increase in the order …

The removal of lattice O atoms, as well as the addition of interstitial H atoms, in TiO 2 is
known to cause the reduction in the material and the formation of “Ti 3+” ions. By means of …

Hybrid density functional calculations applied to defect charge transition levels are explored
in the attempt to overcome the band‐gap problem of semilocal density functionals. Charge …

An in-depth review is presented on the interfacial phenomena of polymer nanocomposites
and the role of the interface/interphase in capacitive energy storage. The interaction …

The earliest ideas of the polaron recognized that the coupling of an electron to ionic
vibrations would affect its apparent mass and could effectively immobilize the carrier (self …