Listar QFA_Articles por fecha de publicación
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Characteristic molecular properties of one-electron double quantum rings under magnetic fields
Institute of Physics (2008)The molecular states of conduction electrons in laterally coupled quantum rings are investigated theoretically. The states are shown to have a distinct magnetic field dependence, which gives rise to periodic fluctuations ... -
Photoluminescence spectroscopy of trions in quantum dots: A theoretical description
American Physical Society (2008)We present a full configuration-interaction study of the spontaneous recombination of neutral and singly charged excitons trions in semiconductor quantum dots from weak- to strong-coupling regimes. We find that the ... -
Determination of PBDEs in human breast adipose tissues by gas chromatography coupled to triple quadrupole mass spectrometry
Springer Verlag (2008)The potential of gas chromatography / tandem mass spectrometry with triple quadrupole analyzer for determination of 12 polybrominated diphenyl ethers in human breast tissues has been investigated. After extraction with ... -
Isospin phases of vertically coupled double quantum rings under the influence
American Physical Society (2008)Vertically coupled double quantum rings submitted to a perpendicular magnetic field B are addressed within the local spin-density-functional theory. We describe the structure of quantum ring molecules containing up to 40 ... -
Pesticide residues and transformation products in groundwater from a Spanish agricultural region on the Mediterranean Coast
Taylor & Francis (2008)An overview is given on the presence and changes over time of pesticide residues in groundwater from the Valencia region, one of the most important citrus cultivation sites of southern Europe. A multiresidue LC-MS/MS ... -
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 ... -
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 ... -
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 ... -
Development and validation of a method to determine amoxicillin in physiological fluids using micellar liquid chromatography
Wiley-Blackwell (2008)A simple and robust method was developed for the routine identification and quantification of amoxicillin by micellar liquid chromatography. Amoxicillin, a β-lactamase inhibitor, is one of the most commonly prescribed ... -
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 -
Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid
Elsevier (2008)For the isomerization of HOONO to nitric acid, a spin triplet reactive intermediate <sup>3</sup>HOONO<sup>*</sup> was identified on a two state reactivity (TSR) potential energy surface. This bi-radical is postulated as ... -
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 ... -
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 ... -
Insight into the mechanism of diazocompounds transformation catalyzed by hetero cuboidal clusters [Mo3CuQ4(MeBPE)3X4]+, (Q = S, Se; X = Cl, Br): The catalytically active species
Elsevier (2008)Two enantiomerically pure trinuclear compounds of formula (P)-[Mo3S4{(R,R)-Me–BPE}3Br3]Br and (P)-[Mo3Se4{(R,R)-Me–BPE}3Cl3]Cl, (P)-1b.Br and (P)-1c.Cl, respectively, have been synthesized in a good yield and a stereospecific ... -
Crystal structure and theoretical study of IR and 1H and 13C NMR spectra of cordatin, a natural product with antiulcerogenic activity
Wiley (2008)Cordatin is a furan diterpenoid with a clerodane skeleton isolated from Croton palanostigma Klotzsch (Euphorbiaceae). This natural product shows significant antiulcerogenic activity, similar to cimetidine (Tagamet®), a ... -
Characterization of the Salinisation Processes in Aquifers Using Boron Isotopes; Application to South-Eastern Spain
Springer Netherlands (2008)Use of δ11B provides a solid tool for discriminating hydrogeochemical processes in complex coastal aquifers. Its efficiency increases markedly when it is applied along with other major or minor constituents. Nevertheless, ... -
Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology
American Chemical Society (2008)Thomʼs catastrophe theory applied to the evolution of the topology of the electron localization function (ELF) gradient field constitutes a way to rationalize the reorganization of electron pairing and a powerful tool for ... -
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 ... -
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: ... -
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 ...