The interaction of water with solid surfaces: fundamental aspects revisited
MA Henderson - Surface Science Reports, 2002 - Elsevier
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 …
influence of water permeates virtually all areas of biochemical, chemical and physical …
[PDF][PDF] Ab initio molecular dynamics: Theory and implementation
D Marx, J Hutter - Modern methods and algorithms of quantum …, 2000 - juser.fz-juelich.de
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 …
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …
Hydrogen as a cause of do** in zinc oxide
CG Van de Walle - Physical review letters, 2000 - APS
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 …
exhibits n-type conductivity. The cause of this conductivity has been widely debated. A first …
Titanium dioxide (anatase and rutile): surface chemistry, liquid–solid interface chemistry, and scientific synthesis of supported catalysts
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 …
processes. The most important are the supported ones. In these catalysts, nanoparticles of …
Stability and hydrolyzation of metal organic frameworks with paddle-wheel SBUs upon hydration
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 …
is always a limitation for industrial scale development. In this work, we examine the …
Water Adsorption on α-Fe2O3(0001) at near Ambient Conditions
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)≤ …
pressures up to 2 Torr and temperatures ranging from 277 to 647 K (relative humidity (RH)≤ …
Water reaction mechanism in metal organic frameworks with coordinatively unsaturated metal ions: MOF-74
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 …
the surface and nano sciences [eg, Hass et al., Science, 1998, 282, 265–268; Brown et al …
Sorption of trace elements on mineral surfaces: Modern perspectives from spectroscopic studies, and comments on sorption in the marine environment
GE Brown Jr, GA Parks - International Geology Review, 2001 - Taylor & Francis
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 …
and natural organic matter (NOM) has played a major role in determining the trace element …
Oxide surfaces as environmental interfaces
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 …
review focuses on advances in the molecular level understanding of oxide surfaces as they …
First-Principles Molecular Dynamics Simulations of H2O on α-Al2O3 (0001)
We present a more detailed account of our recently reported [Hass, KC; Schneider, WF;
Curioni, A.; Andreoni, W. Science 1998, 282, 265] first-principles molecular dynamics …
Curioni, A.; Andreoni, W. Science 1998, 282, 265] first-principles molecular dynamics …