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Tropospheric ozone (O3) is a key component of air pollution and an important anthropogenic greenhouse gas1. During the twentieth century, the proliferation of the internal combustion engine, rapid industrialization and land-use change led to a global-scale ...
We modeled liquid oxygen using ab initio molecular dynamics in which both the atomic structure and the noncollinear magnetic structure evolve without constraints. The atomic structure shows preference for parallel alignment of first-neighbor molecules and ...
Syntheses of thermally stable chromium-incorporating hexagonal mesoporous aluminophosphate and cubic Cr-MCM-48 were reported. Characterization of the catalysts was made using low angle XRD, N2 adsorption, UV-VISDRS, thermal anal., ICP-AES and ESR. Mesoporo ...
Metal nickel and copper grids are shown to be suitable supports for structured combustion catalysts. The increase of sp. surface area (SSA) of metal grids was achieved due to the porous outer layer with the structure of Raney metal developed on the wire su ...
Using constrained ab initio molecular dynamics, we investigate the reaction of the O-2 molecule at the Si(100)-SiO2 interface during Si oxidation. The reaction proceeds sequentially through the incorporation of the O-2 molecule in a Si-Si bond and the diss ...
Photoinduced phenomena are of general interest for new materials. Recently, photoinduced molecular desorption of oxygen has been reported in carbon nanotubes. Here we present, using thermopower measurements, that carbon nanotubes when exposed simultaneousl ...
Using a density functional approach, we determine the relative stability of various oxygen species in alpha -quartz. We considered interstitial species in the form of atomic and molecular oxygen, as well as network species, such as peroxyl and ozonyl link- ...
First-principles total energy calculations are carried out to investigate the relative energetics of several neutral oxygen species in alpha-quartz and amorphous SiO2. We considered both atomic and molecular oxygen, as interstitial and network species. The ...
Hexamethylenetetramine suberate is an organic compound presenting a one-dimensional modulation with strong satellite reflections between 123 and 300 K. Single-crystal X-ray intensities of main reflections and satellites up to fourth order have been measure ...
The recent development of temperature controlled scanning tunneling microscopy opened the door to a fascinating new world on the nanometer scale. The atomic scale information obtained provides unprecedented insight into the kinetics of surface phenomena su ...
