Browsing Departament: Química Física i Analítica by Title
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Characterization of commercial synthetic resins by pyrolysis-gas chromatography/mass spectrometry : application to modern art and conservation
American Chemical Society (2009-04-15)To characterize a set of synthetic resins, a methodology by pyrolysis-gas chromatography/mass spectrometry (Py-GC/MS) has been developed. The studied reference materials were commercial versions of a wide range of synthetic ... -
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, ... -
Characterization of the TiSiO4 structure and its pressure-induced phase transformations: density functional theory study
American Physical Society (2009)Theoretical investigations concerning the possible titanium silicate polymorphs have been performed using density functional theory at B3LYP level. Total-energy calculations and geometry optimizations have been carried ... -
Charge control in laterally coupled double quantum dots
American Physical Society (2011-07-27)We investigate the electronic and optical properties of InAs double quantum dots grown on GaAs (001) and laterally aligned along the [110] crystal direction. The emission spectrum has been investigated as a function of a ... -
Chemi-Structural Stabilization of Formamidinium Lead Iodide Perovskite by Using Embedded Quantum Dots
American Chemical Society (2020-01-6)The approaches to stabilize the perovskite structure of formamidinium lead iodide (FAPI) commonly result in a blue shift of the band gap, which limits the maximum photoconversion efficiency. Here, we report the use of PbS ... -
Chemical Bond Formation and Rupture Processes: An Application of DFT-Chemical Pressure Approach
American Chemical Society (2018-08)Very recently, we have analyzed the nature of chemical interactions in a wide variety of molecules and materials using the chemical pressure (CP) approach. We have shown how this newly developed formalism can be used to ... -
Chemical Ligation and Isotope Labeling to Locate Dynamic Effects during Catalysis by Dihydrofolate Reductase
Wiley (2015-07-27)Experimental and computational approaches have long been employed to define the role of protein motions in en- zyme catalysis, but a refined experimental method for locating the origin of dynamic effects has not previously ... -
Chemical structure and reactivity by means of quantum chemical topology analysis
Elsevier (2015-02)Chemical structure and bonding are key features and concepts in chemical systems which are used in deriving structure–property relationships, and hence in predicting physical and chemical properties of compounds. Even ... -
Chemoselective Hydrogenation of Nitroarenes Catalyzed by Molybdenum Sulphide Clusters
Wiley (2017-03-20)Herein, we describe an atom efficient and general protocol for the chemoselective hydrogenation of nitroarenes to anilines catalyzed by well-defined diimino and diamino cubane-type Mo3S4 clusters. The novel diimino ... -
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 ... -
Chiral [Mo3S4H3(diphosphine)3]+ hydrido clusters and study of the effect of the metal atom on the kinetics of proton transfer to the coordinated hydride: Mo vs W
American Chemical Society (2010)The molybdenum(IV) cluster hydrides of formula [Mo3S4H3(diphosphine)3]+ with diphosphine = 1,2-(bis)dimethylphosphinoethane (dmpe) or (+)-1,2-bis-(2R,5R)-2,5-(dimethylphospholan-1-yl)ethane ((R,R)-Me-BPE) have been isolated ... -
Chloride-Induced Thickness Control in CdSe Nanoplatelets
ACS Publications (2018)Current colloidal synthesis methods for CdSe nanoplatelets (NPLs) routinely yield samples that emit, in discrete steps, from 460 to 550 nm. A significant challenge lies with obtaining thicker NPLs, to further widen the ... -
Chromatographic Efficiency in Micellar Liquid Chromatography: Should it Be Still a Topic of Concern?
Taylor & Francis (2013)Micellar liquid chromatography (MLC) was first proposed as an attractive alternative to avoid the use of organic solvents. It was soon apparent that pure micellar solutions yield poor efficiencies. This problem was remediated ... -
Chromatography hyphenated to high resolution mass spectrometry in untargeted metabolomics for investigation of food (bio)markers
Elsevier (2021-02-01)Currently, there is a growing demand by our society, authorities and science to increase the knowledge about the quality of food and its relationship with health and disease. Untargeted metabolomics approaches are emerging ... -
Column classification and selection for the determination of antibiotics by micellar liquid chromatography
Taylor & Francis (2009)Seven commercially available: Zorbax C18, Kromasil C18, C8, cyano, phenyl, monolithic and amino stationary phases columns, have been characterized and classified into broadly similar types to simplify column choice. The ... -
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 ... -
Combined kinetic and DFT studies on the stabilization of the pyramidal form of H3PO2 at the heterometal site of [Mo3M’S4(H2O)10]4+ clusters (M’= Pd, Ni)
Royal Society of Chemistry (2009)Kinetic and DFT studies have been carried out on the reaction of the [Mo3M’S4(H2O)10]4+ clusters (M’= Pd, Ni) with H3PO2 to form the [Mo3M’(pyr-H3PO2)S4(H2O)9]4+ complexes, in which the rare pyramidal form of H3PO2 is ... -
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 ... -
Comparación de las guias docentes de la asignatura "Química" impartida en varios grados en la Universidad Jaume I
Publicacions de la Universitat Jaume I (2015-11-12)En el presente trabajo se presenta una comparación de las guías docentes de asignaturas de Química impartidas en el primer curso académico del Grado en Química y en varios Grados de Ingeniería (Agroalimentaria y del Medio ... -
Comparative degradation of two highly consumed antihypertensives in water by sonochemical process. Determination of the reaction zone, primary degradation products and theoretical calculations on the oxidative process
Elsevier (2019)This work compares the sonochemical degradation of losartan and valsartan (antihypertensives) in water. Initially, the suitable operational conditions of ultrasonic power density and frequency were established. Under such ...