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 …

Water is perhaps the most important and most pervasive chemical on our planet. The
influence of water permeates virtually all areas of biochemical, chemical and physical …

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of
complex molecular systems and processes, including chemical reactions, by unifying …

Zinc oxide, a wide-band-gap semiconductor with many technological applications, typically
exhibits n-type conductivity. The cause of this conductivity has been widely debated. A first …

Instability of most prototypical metal organic frameworks (MOFs) in the presence of moisture
is always a limitation for industrial scale development. In this work, we examine the …

Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

We have investigated hydroxylation and water adsorption on α-Fe2O3 (0001) at water vapor
pressures up to 2 Torr and temperatures ranging from 277 to 647 K (relative humidity (RH)≤ …

Water dissociation represents one of the most important reactions in catalysis, essential to
the surface and nano sciences [eg, Hass et al., Science, 1998, 282, 265–268; Brown et al …

Environmental molecular surface science is an expanding area of current research. This
review focuses on advances in the molecular level understanding of oxide surfaces as they …

The partitioning (or sorption) of trace elements from aqueous solutions onto mineral surfaces
and natural organic matter (NOM) has played a major role in determining the trace element …