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Tetranuclear Lanthanide Aqua Hydroxo Complexes with Macrocyclic Ligand Cucurbit[6]uril
WILEY-VCH Verlag (2008)Tetranuclear lanthanide aqua hydroxo complexes with two structural types of core – {Ln4(μ3-OH)4(μ2-OH)4}4+ [Ln = Pr (1), Nd (2), Eu (3), Gd (4), Tb (5)] and {Ln4(μ3-OH)4(μ2-OH)2}6+ [Ln = Er (6), Yb (7)] – were prepared by ... -
Combined 13C NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
Wiley (2008)Structural characterization by NMR spectroscopy and DFT calculations was performed for two dimeric naphtho-γ-pyrones, the polyketides Aurasperone A and Fonsecinone A. Experimental data (13C NMR chemical shifts and interatomic ... -
Heterometallic Cuboidal Clusters M3M‘Q4 (M = Mo, W; M‘= Sn, Pb, As, Sb; Q = S, Se): From Coordination Compounds to Supramolecular Adducts
American Chemical Society (2008)Reactions of the incomplete cuboidal clusters [M3Q4(acac)3(py)3]+ (M = Mo, W; Q = S, Se) with group 14 and 15 metal complexes with the s2p0 electronic configuration (AsPh3, SbPh3, SbCl3, SbI3, PbI3-, SnCl3-) led to heterometal ... -
Investigating the presence of pesticide transformation products in water by using liquid chromatography-mass spectrometry with different mass analyzers
John Wiley & Sons (2008)Many pesticide transformation products (TPs) can reach environmental waters as a consequence of their normally having a higher polarity than their parent pesticides. This makes the development of analytical methodology ... -
Predicting an improvement of secondary catalytic activity of promiscuos isochorismate pyruvate pyase by computational design
American Chemical Society (2008)Improvement of the secondary catalytic activity of promiscuous enzymes can be guided by computational protein engineering. This methodology has been applied to isochorismate pyruvate lyase (IPL) that catalyzes isochorismate ... -
Using Grote-Hynes theory to quantify dynamical effects on the reaction rate of enzymatic processes. The case of Methyltransferases
American Chemical Society (2008)Dynamical effects have recently received much attention in the context of the theoretical investigation of enzymatic catalysis. In this paper we use a combination of Grote−Hynes theory with quantum mechanical/molecular ... -
Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods
American Chemical Society (2008)We discuss the role of the protein in controlling the absorption spectra of photoactive yellow protein (PYP), the archetype xanthopsin photoreceptor, using quantum mechanics/molecular mechanics (QM/MM) methods based on ab ... -
Dynamic effects on reaction rates in a Michael Addition catalyzed by Chalcone Isomerase. Beyond the frozen environment approach
American Chemical Society (2008)We present a detailed microscopic study of the dynamics of the Michael addition reaction leading from 6′-deoxychalcone to the corresponding flavanone. The reaction dynamics are analyzed for both the uncatalyzed reaction ... -
Towards understanding of magnetic interactions within a series of tetrathiafulvalene- conjugated- verdazyl diradical cation system: a density funtional theory study
Royal Society of Chemistry (2008)The intramolecular magnetic exchange coupling constants (J) for a series of tetrathiafulvalene (TTF) and verdazyl diradical cations connected by a range of p conjugated linkers have been investigated by means of methodology ... -
Strain behavior of lanthanum modified BiFeO3 thin films prepoared via soft chemical method
American Institute of Physics (2008)Pure and lanthanum modified BFO LaxBi1−xFeO3, x=0.0, 0.08, 0.15, 0.30 thin films were fabricated on Pt 111 /Ti/SiO2 / Si substrates by the soft chemical method. The effect of La substitution on the structural and ... -
Computational design of biological catalysts
Royal Society of Chemistry (2008)The purpose of this tutorial review is to illustrate the way to design new and powerful catalysts. The first possibility to get a biological catalyst for a given chemical process is to use existing enzymes that catalyze ... -
Tuning the tunnel coupling of quantum dot molecules with longitudinal magnetic fields
American Institute of Physics (2008)We show that the energy splitting between the bonding and antibonding molecular states of holes in vertically stacked quantum dots can be tuned using longitudinal magnetic fields. With increasing field, the energy splitting ... -
Delocalized image surface states in defects free SiO2 hollow nanospheres
American Institute of Physics (2008)Delocalized image surface states in free-standing hollow silica nanospheres populated with one or two electrons or an exciton are theoretically predicted for a wide range of internal radii and shell thicknesses. The ... -
QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects
Royal Society of Chemistry (2008)Sampling of structures from QM/MM molecular dynamics reveals distinct families of reactant-state conformers and yields kinetic isotope effects for reactions in enzyme active sites and in solution, averaged over thermal ... -
Halogen bonding interactions with the [Mo3S7Cl6]2-cluster anion in the mixed valence salt [EDT-TTFI2]4[Mo3S7Cl6]oCH3CN
Royal Society of Chemistry (2008)Electrocrystallization of iodinated TTF molecules in presence of trinuclear [Mo3S7Cl6]2- cluster anions provides the first example of radical salts with halogen bonding interactions at the organic/inorganic interface -
Dielectric control of spin in semiconductor spherical quantum dots
American Institute of Physics (2008)The ground state electronic configuration of semiconductor spherical quantum dots populated with different numbers of excess electrons, for different radii and dielectric constants of the embedding medium is calculated ... -
Magnetic interactions in thiazyl-based magnets: The role of the charge and spin densities
International Union of Crystallography (2008)The crystal structure of the organic radical p-O2NC6F4CNSSN was determined at 20 K through a single-crystal neutron-diffraction experiment. It crystallises in the tetragonal space group P41212, unchanged from a previous ... -
Ionic liquids in separation techniques
Elsevier (2008)The growing interest in ionic liquids (ILs) has resulted in an exponentially increasing production of analytical applications. The potential of ILs in chemistry is related to their unique properties as non-molecular solvents: ... -
Direct quantification of steroid glucuronides in human urine by liquid chromatography-electrospray tandem mass spectrometry
Elsevier (2008)A method based on liquid chromatography-tandem mass spectrometry (LC-MS/MS) for the direct quantification of glucuronides of testosterone (TG), epitestosterone (EPG), androsterone (AG) and etiocholanolone (ETG) has been ... -
Fast determination of toxic diethylene glycol in toothpaste by ultra-performance liquid chromatography–time of flight mass spectrometry
Springer Verlag (2008)A rapid method for determining diethylene glycol (DEG) in toothpaste based on the use of ultraperformance liquid chromatography (UPLC) coupled to time-of-flight mass spectrometry (TOF-MS) has been developed. The method ...