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The authors calculate energy levels associated with the oxygen vacancy in monoclinic HfO2 using a hybrid density functional which accurately reproduces the experimental band gap. The most stable charge states are obtained for varying Fermi level in the HfO ...
The use of organometallic reagents for functionalization of arenes and heterocycles has recently been renewed by our group. The use of bulky trialkylsilyl groups allows one to shield an acidic position by steric hindrance and the introduction of a chlorine ...
This paper proposes the use of an O3 budget system based on a diagnostic filter to quantify the role of emissions in defining O3 exposure. The utility of the proposed ozone budget system is demonstrated by applying it to O3 exposure uncertainty ests. deriv ...
4-Bromo-6-fluoro-2-(trifluoromethyl)quinoline and 4-bromo-7-fluoro-2-(trifluoromethyl)quinoline were selected as model substrates to explore under what conditions regiochem. exhaustive functionalization reactions can be carried out. This goal was achieved ...
The temporal and spatial retrieve of ozone (O3) concentration and water vapor (H2O) mixing ratio in the troposphere is of essential interest. Contrary to the stratospheric case, the tropospheric ozone can have a harmful impact, with its toxic effect, on hu ...
The reductive transformation of the 10 most-widely distributed fluorinated volatile compounds and of tetrachloroethene was investigated for up to 177 days under anaerobic conditions in sewage sludge and aquifer sediment slurries. Concentrations of parent c ...
The fluorine incorporation into HfO2 with oxygen vacancies has been investigated using first principles calculations. The authors show that atomic fluorine can efficiently passivate the neutral oxygen vacancy with excess energies of 4.98 and 4.39 eV for th ...
Since their discovery around 1930, the synthetic compounds of the class of chlorofluorocarbons (CFCs) have been produced and used worldwide at very large scale. Their physico-chemical properties (non-flammability, chemical inertia, miscibility with water a ...
The bioconversion of L-phenylalanine to 2-phenylethanol by Saccharomyces cerevisiae in fed-batch expts. has shown that concns. of 2-phenylethanol of >2.9 g/L have a neg. impact on the oxidative capacity of the yeast. Without tight control on ethanol prodn. ...
The efficiency of a two-step ozonation with regard to disinfection and oxidation of micropollutants; was assessed for a river-water treatment plant (Limmat River, Zurich, Switzerland). The assessment was based on laboratory experiments to estimate transien ...