The interfaces of neat water and aqueous solutions play a prominent role in many
technological processes and in the environment. Examples of aqueous interfaces are …

The field of photocatalysis can be traced back more than 80 years to early observations of
the chalking of titania-based paints and to studies of the darkening of metal oxides in contact …

Solid catalysts are very useful functional materials, which are used in 90% of industrial
processes. The most important are the supported ones. In these catalysts, nanoparticles of …

This review describes recent research into the properties of the chromophore-TiO2 interface
that forms the basis for photoinduced charge separation in dye-sensitized semiconductor …

Our understanding of the “long range” electrodynamic, electrostatic, and polar interactions
that dominate the organization of small objects at separations beyond an interatomic bond …

Chemical reactions occurring at the mineral–water interface are controlled by an interfacial
layer, nanometers thick, whose properties may deviate from those of the respective bulk …

The interaction between water (H2O) and titanium dioxide (TiO2) has a central role in many
environment-and energy-related applications, such as the photodecomposition of organic …

Hydroxyl radicals (· OH) have been considered as one of the most important active species
for many photocatalytic processes. However, the formation mechanism of free· OH radicals …

A recently developed force field for interactions of water molecules with the (110) surface of
rutile (α-TiO2) has been generalized for atomistically detailed molecular dynamics …

In this paper, geometric bulk parameters, bulk moduli, energy gaps and relative stabilities of
the TiO 2 anatase and rutile phases were determined from periodic DFT calculations. Then …