Listar Departament: Química Física i Analítica por título
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Influence of Dielectric Environment upon Isotope Effects onGlycoside Heterolysis: Computational Evaluation and AtomicHessian Analysis
American Chemical Society (2019-12-30)Isotope effects depend upon the polarity of the bulk medium in which a chemical process occurs. Implicit solvent calculations with molecule-shaped cavities show that the equilibrium isotope effect (EIE) for heterolysis of ... -
Influence of Polytypism on the Electronic Structure of CdSe/CdS and CdSe/CdSe Core/Shell Nanocrystals
American Chemical Society (2017-03)We address theoretically differences and similarities on the electronic structure of CdSe/CdS dot-in-dot nanocrystals (NCs) with wurtzite/wurtzite (WZ/WZ), zinc-blende/zinc-blende (ZB/ZB) and polytype ZB/WZ crystalline ... -
Influence of the Diphosphine Coordinated to Molybdenum and Tungsten Triangular M3S4 Cluster Hydrides in the Catalytic Hydrodefluorination of Pentafluoropyridine
Springer (2015-01)Hydrido molybdenum and tungsten(IV) cluster cations of formula [M3S4H3(dppe)3]+ (dppe = 1,2-(bis)dimethylphosphinoethane), [Mo-1]+ (M = Mo) and [W-1]+ (M = W), have been isolated by reacting their halide precursors with ... -
Influence of the Ligand Alkyl Chain Length on the Solubility, Aqueous Speciation, and Kinetics of Substitution Reactions of Water-Soluble M3S4 (M = Mo, W) Clusters Bearing Hydroxyalkyl Diphosphines
American Chemical Society (2013)Water-soluble [M3S4X3(dhbupe)3]+ diphosphino complexes (dhbupe = 1,2-bis(bis(hydroxybutyl)phosphino)ethane), 1+ (M = Mo, X = Cl) and 2+ (M = W; X = Br), have been synthesized by extending the procedure used for the ... -
Inquiry of the electron density transfers in chemical Q1 Q2 reactions: a complete reaction path for the denitrogenation process of 2,3-diazabicyclo- [2.2.1]hept-2-ene derivatives
Royal Society of Chemistry (2015)A detailed study on all stages associated with the reaction mechanisms for the denitrogenation of 2,3-diazabicyclo[2.2.1]hept-2-ene derivatives (DBX, with X substituents at the methano-bridge carbon atom, X = H and OH) ... -
Insight into Copper-Based Catalysts: Microwave-Assisted Morphosynthesis, In Situ Reduction Studies, and Dehydrogenation of Ethanol
Wiley (2011)Copper-based catalysts obtained by microwave-assisted morphosynthesis were correlated with the dehydrogenation of ethanol. The degree of reduction was monitored using time-resolved in situ XANES during TPR under H2. A ... -
Insight into the Effects of Fe Addition on the Local Structure and Electronic Properties of SrTiO3
American Chemical Society (2014-01)This paper reports an experimental and theoretical investigation of the effects of adding Fe to the perovskite strontium titanate SrTiO3. The effects include changes in the short-order range structure as well as in the ... -
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 ... -
Insights on the Origin of Catalysis on Glycine N-Methyltransferase from Computational Modeling
American Chemical Society (2018-02)The origin of enzyme catalysis remains a question of debate despite much intense study. We report a QM/MM theoretical study of the SN2 methyl transfer reaction catalyzed by a glycine N-methyltransferase (GNMT) and three ... -
Integrated experimental and theoretical study on the phase transition and photoluminescent properties of ZrO2:xTb3+ (x=1, 2, 4 and 8 mol %)
Elsevier ScienceDirect (2021-08-25)Zirconia (ZrO2) has been intensively studied as an important ceramic material, and numerous technological applications have been found. The present work deals with synthesizing and characterizing the phase transition (cubic ... -
Inter-laboratory mass spectrometry dataset based on passive sampling of drinking water for non-target analysis
Nature Research (2021-08-24)Non-target analysis (NTA) employing high-resolution mass spectrometry is a commonly applied approach for the detection of novel chemicals of emerging concern in complex environmental samples. NTA typically results in large ... -
Intercalation processes and diffusion paths of lithium ions in spinel-type structured Li1+xTi2O4: density functional theory study
American Physical Society (2008)Intercalation processes and corresponding diffusion paths of Li ions into spinel-type structured Li1+xTi2O4 0 x 0.375 are systematically studied by means of periodic density functional theory calculations for different ... -
Interface matters: Design of an efficient α-Ag2WO4/Ag3PO4 photocatalyst
Elsevier (2022-02-10)Heterojunction engineering of complex metal oxides is an active area of research that addresses fundamental questions in solid-state systems with broad technological applications. In this work, α-Ag2WO4/Ag3PO4 heterojunctions ... -
International snapshot of new psychoactive substance use: Case study of eight countries over the 2019/2020 new year period
Elsevier (2021-02-03)There is considerable concern around the use of new psychoactive substances (NPS), but still little is known about how much they are really consumed. Analysis by forensics laboratories of seized drugs and post-mortem samples ... -
Intrinsic gas-phase reactivity toward methanol of trinuclear tungsten W3S4 complexes bearing W-X (X=Br, OH) groups
American Chemical Society (2008-11)Electrospray ionization (ESI) tandem mass spectrometry is used to investigate the gas-phase dissociation of trinuclear sulfide W3S4 complexes containing three diphosphane ligands and three terminal bromine atoms, namely, ... -
Introducción y aplicación de la plataforma Moodle en prácticas de laboratorio químico
Universitat Autònoma de Barcelona: Grupo de investigación Didáctica y Multimedia (2013)El presente trabajo constituye un ejemplo de implementación de la plataforma Moodle en clases prácticas de laboratorio químico dirigidas a estudiantes universitarios. La realización de una serie de cuestionarios a través ... -
Introducing english as a classroom language at the master's degree in the subject instrumentation of the clinical laboratory
International Academy of Technology, Education and Development (IATED) (2022)Without doubt, one of the most exciting and problematic challenge in the Spanish University is the implementation of English as a teaching-learning language. This would be of the utmost importance to boost the internationalization ... -
Introducing Structural Diversity: Fe-2(MoO4)(3) Immobilized in Chitosan Films as an Efficient Catalyst for the Selective Oxidation of Sulfides to Sulfones
Wiley (2023-03-27)This work reports how the immobilization of Fe2(MoO4)3 in chitosan films affects the oxidation reaction of sulfide derivatives to sulfates in the dark, resulting in good yields and excellent selectivity. As demonstrated, ... -
Investigating the presence of organochlorine pesticides and polychlorinated biphenyls in wild and farmed gilthead sea bream (Sparus aurata) from the Western Mediterranean sea
Elsevier (2008)The presence of organochlorine pesticides and polychlorinated biphenyls in wild and farmed gilthead sea bream (Sparus aurata) from the Western Mediterranean, Spain, is investigated. These pollutants were determined in white ... -
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 ...