Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms
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The characterization of Fe/ZSM5 zeolite materials, the nature of Fe-sites active in N2O direct decomposition, as well as the rate limiting step are still a matter of debate. The mechanism of N2O decomposition on the binuclear oxo-hydroxo bridged extraframe ...
N,N-Dimethylsulfamide (DMS), a newly identified, ubiquitous degradation product of the fungicide tolylfluanide, has been shown to be a N-nitrosodimethylamine (NDMA) precursor during zonation. In this study, batch ozonation experiments in ultrapure buffered ...
With the advances in measurement technology for molecular biology, predictive mathematical models of cellular processes come in reach. A large fraction of such models addresses the kinetics of interaction between biomolecules such as proteins, transcriptio ...
Sequential intermolecular atom transfer radical addition reactions of activated dichlorides Cl2CRR′ (R = CN, CO2Et, R′ = H, CN, CO2Et) with two olefins catalyzed by [Cp*RuCl2(PPh3)] in the presence Mg allow the synthesis of linear 1,5-dichlorides. Differen ...
Lack of improved drinking water sources contributes a lot to many waterborne diseases caused by pathogens which include viruses, protozoa, bacteria or worms. It is essential to develop and promote treatment methods in order to provide pathogen-free safe dr ...
We study chemical bath deposition method for synthesizing large variety constructions of ZnO nanostructures. By varying reaction kinetics we control the shape, size and morphology to yield flower-like, rolling-pin-like, viscous-fingers-like and antenna-lik ...
Recent experiments have confirmed the importance of nuclear quantum effects even in large biomolecules at physiological temperature. Here we describe how the path integral formalism can be used to describe rigorously the nuclear quantum effects on equilibr ...
The regioselective and diastereoselective cyclization of acyliminium intermediates generated from aminocyclopropanes on unprotected indoles is presented. The recent results obtained in our group are compared with previous intermolecular reactions with amin ...
Chemical oxidation processes have been widely applied to water treatment and may serve as a tool to minimize the release of micropollutants (e g pharmaceuticals and endocrine disruptors) from municipal wastewater effluents into the aquatic environment The ...
The reaction mechanism on the formation of the hydrosulfido complex [Re(SH)(CO)(3)(bipy)] via the reaction of [Re(OH)(CO)(3)(bipy)] with carbon disulfide was theoretically investigated at the B3LYP/6-31+G(d, p) (LANL2DZ+f for Re) level of theory taking int ...