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General and selective iron-catalyzed transfer hydrogenation of nitroarenes without base
(American Chemical Society, 2011-08)
The first well-defined iron-based catalyst system for the
reduction of nitroarenes to anilines has been developed applying formic
acid as reducing agent. A broad range of substrates including other reducible
functional ...
Dynamic correlation networks in human peroxisome proliferator-activated receptor-γ nuclear receptor protein
(Springer-Verlag, 2010)
Peroxisome proliferator-activated receptor-γ nuclear receptor (PPAR-γ) belongs to the superfamily of nuclear receptor proteins that function as ligand-dependent transcription factors and plays a specific physiological role ...
Monitoring disopyramide, lidocaine and quinidine by micellar liquid chromatography.
(© 2011 AOAC INTERNATIONAL, 2011-04)
A micellar liquid chromatography (MLC) method using a C18 column was developed to determine three antiarrhythmic drugsdisopyramide, lidocaine, and quinidinethat are most usually monitored in serum samples. After the ...
Understanding the different activities of highly promiscuous MbtI by computational methods
(Royal Society of Chemistry, 2012)
Salicylate synthase from Mycobacterium tuberculosis, MbtI, is a highly promiscuous Mg2+
dependent enzyme with up to four distinct activities detected in vitro: isochorismate synthase (IS),
isochorismate pyruvate lyase ...
Presence of excited electronic state in CaWO4 crystals provoked by a tetrahedral distortion: An experimental and theoretical investigation.
(© American Institute of Physics, 2011-08)
By combining experimental techniques such as x-ray diffraction, Fourier transform Raman, ultraviolet-visible, x-ray absorption near edge structure, extended x-ray absorption fine structure spectroscopy, and theoretical ...
Theoretical Exploration of the Oxidative Properties of a [(trenMe1)CuO2]+ Adduct Relevant to Copper Monooxygenase Enzymes: Insights into Competitive Dehydrogenation versus Hydroxylation Reaction Pathways
(Wiley, 2008-07)
Singlet and triplet H-transfer reaction paths from CH and NH bonds were examined by means of DFT and spin-flip TD-DFT computations on the [(trenMe1)CuO2]+ adduct. The singlet energy surfaces allow its evolution towards ...
Quantification of Melamine in Drinking Water and Wastewater by Micellar Liquid Chromatography
(AOAC International, 2013)
Because of the large potential health impact caused by deliberate contamination with the synthetic chemical melamine of different products for human and animal consumption, the World Health Organization and the Food and ...
Structural and electronic properties of lithiated SnO2. A periodic DFT study
(American Chemical Society, 2012)
The structural and electronic properties of the intercalation compound LixSnO2 (x = 1/16, 1/8, 1/4, 1/2, 1) as well as the inherent diffusion mechanism of Li ion into the rutile SnO2 were investigated by means of periodic ...
Chemoselective Transfer Hydrogenation to Nitroarenes Mediated by Cubane-Type Mo3S4 Cluster Catalysts
(Wiley, 2012-07)
Chemoselective cubes: Cubane-type [Mo3S4X 3(dmpe)3]+ clusters (dmpe=1,2-(bis) dimethylphosphinoethane), in combination with an azeotropic 5:2 mixture of HCOOH and NEt3 as the reducing agent, act as selective cluster catalysts ...
QM/MM Theoretical Studies of a de Novo Retro-Aldolase Design
(American Chemical Society, 2019)
The design of innovative enzymes is a standing goal to obtain original specific catalysts to work under mild conditions of temperature and pressure. Attempts to get artificial enzymes become particularly difficult when the ...