Visualitzant Departament: Química Física i Analítica per títol
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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 ... -
Comparison between Trion and Exciton Electronic Properties in CdSe and PbS Nanoplatelets
American Chemical Society (2021-07-07)The optoelectronic properties of metal chalcogenide colloidal nanoplatelets are often interpreted in terms of excitonic states. However, recent spectroscopic experiments evidence the presence of trion states, enabled ... -
Comparison between triple quadrupole, time of flight and hybrid quadrupole time of flight analysers coupled to liquid chromatography for the detection of anabolic steroids in doping control analysis
Elsevier (2011-01-17)Triple quadrupole (QqQ), time of flight (TOF) and quadrupole-time of flight (QTOF) analysers have been compared for the detection of anabolic steroids in human urine. Ten anabolic steroids were selected as model compounds ... -
Comparison of the course syllabus of the theory subject "Chemistry" in chemistry grade and in engineering studies
IATED Academy (2016-03-07)The aim of the chemistry-related subjects, taught in the first academic year of several grades at the University Jaume I, is to provide a broad overview about general chemistry. However, these defined subjects are adapted ... -
Complexes of M3S44+ (M = Mo, W) with chiral alpha-hydroxy and aminoacids: Synthesis, structure and solution studies
Elsevier (2013-01)New complexes of triangular clusters M3S4 4+ (M = Mo, W) with incomplete cuboidal metal–chalcogenide framework bearing chiral a-hydroxy and amino acids have been prepared. L-lactic acid (H2lac), L-mandelic acid (H2man), ... -
Compounds with the Electron-Rich [W6Cl18]2− Cluster Anion
American Chemical Society (2009)Cluster compounds of the general formula A2[W6Cl18] containing singly charged A cations (A = K, Rb, Ag, Tl, NH4, N(C2H5)4, N(n-C3N7)4, N(n-C4H9)4) and [W6Cl18]2− anions have been synthesized. Compounds were obtained by ... -
Comprehensive experimental and theoretical studies on the synthesis and characterization of electrodeposited nanostructured Cu2O thin films
Elsevier (2023-11-01)In this study, we present a comprehensive analysis of the morphology, microstructure, and optical properties of electrodeposited Cu2O thin films on SnO2:F (FTO) substrates. The films were synthesized using the galvanostatic ... -
Compression of scheelite-type SrMoO4 under quasi-hydrostatic conditions: Redefining the high-pressure structural sequence
American Institute of Physics (2013)The high-pressure behavior of tetragonal SrMoO4 was analyzed by Raman and optical-absorption measurements. Pressures up to 46.1 GPa were generated using diamond-anvil cells and Ne or N2 as quasi-hydrostatic pressure-transmitting ... -
Computational Analysis of Human OGA Structure in Complex with PUGNAc and NAG-Thiazoline Derivatives
American Chemical Society (2012)The substitution of serine and threonine residues in nucleocytoplasmic proteins with 2-acetamido-2-deoxy-β-d-glucopyranose (O-GlcNAc) residues is an essential post-translational modification found in many multicellular ... -
Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25
American Chemical Society (2018-11)In this paper, we present a combined experimental and theoretical study to disclose, for the first time, the structural, electronic, and optical properties of Ca10V6O25 crystals. The microwave-assisted hydrothermal (MAH) ... -
Computational design of an amidase by combining the best electrostatic features of two promiscuous hydrolases
The Royal Society of Chemistry (2022-03-15)While there has been emerging interest in designing new enzymes to solve practical challenges, computer-based options to redesign catalytically active proteins are rather limited. Here, a rational QM/MM molecular dynamics ... -
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 ... -
Computational Modeling for the Ag Nanoparticle Coalescence Process: A Case of Surface Plasmon Resonance
American Chemical Society (2017-03)Motivated by recent transmission electron microscopy (TEM) experiments on α-Ag2WO4, the coalescence process of Ag nanoparticles (NPs) is investigated using molecular dynamics (MD) simulations. These Ag NPs are formed by ... -
Computational mutagenesis reveals the role of active-site tyrosine in stabilising a boat conformatión for the substrate: QM/MM molecular dynamics studies of wild-type and mutant xylanases
Royal Society of Chemistry (2009)Molecular dynamics simulations have been performed for non-covalent complexes of phenyl b-xylobioside with the retaining endo-b-1,4-xylanase from B. circulans (BCX) and its Tyr69Phe mutant using a hybrid QM/MM methodology. ... -
Computational procedure to an accurate DFT simulation to solid state systems
Elsevier (2019-12)The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in computational infrastructure and software development to perform ...