This review is devoted to discussing recent progress on the structure, thermodynamic,
reactivity, and dynamics of water and aqueous systems confined within different types of …

The field of heterogeneous photocatalysis has grown considerably in the decades since
Fujishima and Honda's ground-breaking publications on photoelectrochemistry on TiO2. 1 …

We present a perspective on the computational determination of entropy and its effects and
consequences on heterogeneous catalysis. Special attention is paid to the role of …

Carboxylic acids play a fundamental role in the transformation of biomass into liquid fuels
and other useful chemicals. In order to reduce the O/C content of biofuels, carboxylic acids …

We studied the adsorption and dissociation of water at 300 K on the following TiO2 surfaces:
anatase (101),(100),(112),(001), and rutile (110) at various water coverages, using a …

Sensibly modeling (photo) electrocatalytic reactions involving proton and electron transfer
with computational quantum chemistry requires accurate descriptions of protonated …

Photochemistry of the molecularly and dissociatively adsorbed forms of methanol on the
vacuum-annealed rutile TiO2 (110) surface was explored using temperature-programmed …

Mesoporous titania is a highly studied material due to its energy and environment-related
applications, which depend on its tailored surface and electronic properties. Understanding …

By using a greater reaction space afforded by a flow reactor, commercially available Au/TiO2
can be used for highly selective direct alkylation of amines by alcohols, without the need for …

Enhanced oil recovery by low salinity water (LSW) injection in carbonate reservoirs
constitutes one of the main interests for petroleum industry. A molecular mechanism …