Buscar
New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis
(John Wiley & Sons, 2013-02)
The electronic structure of iron-oxo porphyrin π-cation radical complex Por·+FeIV[DOUBLE BOND]O (S[BOND]H) has been studied for doublet and quartet electronic states by means of two methods of the quantum chemical topology ...
Half-width plots, a simple tool to predict peak shape, reveal column kinetics and characterise chromatographic columns in liquid chromatography: State of the art and new results
(Elsevier, 2013-11)
Peak profiles in chromatography are characterised by their height, position, width and asymmetry; the two latter depend on the values of the left and right peak half-widths. Simple correlations have been found between the ...
Molecular recognition in Mn-catalyzed C–H oxidation. Reaction mechanism and origin of selectivity from a DFT perspective
(Royal Society of Chemistry, 2009)
Experimental studies have shown that the C–H oxidation of Ibuprofen and methylcyclohexane acetic acid can be carried out with high selectivities using [(terpy’)Mn(OH2)(μ-O)2Mn(OH2)(terpy’)]3+ as catalyst, where terpy’ is ...
Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase
(American Chemical Society, 2009)
The reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase is analyzed by means of hybrid QM/MM simulations. A recently developed semiempirical Hamiltonian, AM1/d-PhoT, which takes into account the d ...
Seasonal Trends and Tissue Distribution of Organochlorine Pollutants in Wild and Farmed Gilthead Sea Bream ( Sparus aurata ) from the Western Mediterranean Sea and Their Relationship with Environmental and Biological Factors
(Springer-Verlag, 2009)
Seasonal trends and tissue distribution of organochlorine pesticides (OCPs) and polychlorinated biphenyls (PCBs) in gilthead sea bream (Sparus aurata) samples from the Western Mediterranean were investigated. Hexane extracts ...
Structural refinement, growth mechanism, infrared/Raman spectroscopies and photoluminescence properties of PbMoO4 crystals
(Elsevier, 2013)
Lead molybdate (PbMoO4) crystals were synthesized by the co-precipitation method at room temperature and then processed in a conventional hydrothermal (CH) system at low temperature (70 °C for different times). These ...
Investigation of the Hydroxylation Mechanism of Noncoupled Copper Oxygenases by Ab Initio Molecular Dynamics Simulations
(Wiley, 2013-11-20)
In Nature, the family of copper monooxygenases comprised of peptidylglycine α-hydroxylating monooxygenase (PHM), dopamine β-monooxygenase (DβM), and tyramine β-monooxygenase (TβM) is known to perform dioxygen-dependent ...
Monitoring strychnine and brucine in biochemical samples using direct injection micellar liquid chromatography
(Royal Society of Chemistry, 2013)
Nux-vomica is a tropical plant that contains two ergot alkaloids i.e. strychnine and brucine which have pharmaceutical and toxic properties. In some places, for example in India, Nux-vomica is used in ayurvedic preparations ...
QM/MM kinetic isotope effects for chloromethane hydrolysis in water
(John Wiley & Sons, 2013)
Computational simulations for chloromethane hydrolysis have been performed using hybrid quantum-mechanical/molecular-mechanical methods with explicit solvation by large numbers of water molecules. In the first part of the ...
Combined Use of GC-TOF MS and UHPLC-(Q)TOF MS To Investigate the Presence of Nontarget Pollutants and Their Metabolites in a Case of Honeybee Poisoning
(American Chemical Society, 2009)
The combined use of gas chromatography (GC) and ultrahigh-pressure liquid chromatography (UHPLC), both coupled to time-of-flight mass spectrometry (TOF MS), has been explored in this work for the investigation of several ...