Listar Departament: Química Física i Analítica por título
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Application of ultra-high-pressure liquid chromatography-tandem mass spectrometry to the determination of multi-class pesticides in environmental and wastewater samples. Study of matrix effects
Elsevier (2009)An ultra-high-pressure liquid chromatography-tandem mass spectrometry (UHPLC-MS/MS) method for the determination of 37 pesticides (herbicides, insecticides and fungicides) in environmental and wastewater has been developed. ... -
Are analysts doing method validation in liquid chromatography?
(2015-06-22)Method validation is being applied in the reported analytical methods for decades. Even before this protocol was defined, authors already somehow validated their methods without full awareness. They wished to assure the ... -
Are Heme-Dependent Enzymes Always Using a Redox Mechanism? A Theoretical Study of the Kemp Elimination Catalyzed by a Promiscuous Aldoxime Dehydratase
American Chemical Society (2020-09-03)The design of biocatalysts is a goal to improve the rate, selectivity and environmental friendship of chemical processes in biotechnology. In this regard, the use of computational techniques has provided valuable assistance ... -
Are the sensory qualities of prestigious traditional varieties of beans preserved in commercial canned products? A comprehensive sensorial and chemical study on Ganxet beans
Elsevier (2024-06)The commercial production of legume cans often involves exposing products to elevated temperatures, albeit with potential alterations to sensory traits. For premium products such as the Ganxet bean, which holds a Protected ... -
Assessment of the health and antioxidant trade-off in gilthead sea bream (Sparus aurata L.) fed alternative diets with low levels of contaminants
Elsevier (2009)The aim of the present work was to analyze the effect of partial and total replacement of fish oil (FO) by a blend of vegetable oils on the health and antioxidant status of gilthead sea bream (Sparus aurata L.) fed primarily ... -
Auger Recombination Suppression in Nanocrystals with Asymmetric Electron–Hole Confinement
WILEY-VCH Verlag (2012)Type II and quasi-type II nanocrystals with thick shells exhibit reduced blinking. However, after a number of monolayers, the influence of the shell thickness is found to vanish. Using a two-band Kane Hamiltonian, it is ... -
Back to the basics: probing the role of surfaces in the experimentally observed morphological evolution of ZnO
MDPI (2023-03-08)Although the physics and chemistry of materials are driven by exposed surfaces in the morphology, they are fleeting, making them inherently challenging to study experimentally. The rational design of their morphology and ... -
Bactericidal activity of Ag4V2O7/β-AgVO3 heterostructures against antibiotic-resistant Klebsiella pneumoniae
Elsevier (2022-10)Although Ag-based materials are efficient against antibiotic-resistant bacteria, their high toxicity to living organisms represents a major challenge for obtaining useful products. In this work, we report the bactericidal ... -
Band structure engineering via piezoelectric fields in strained anisotropic CdSe/CdS nanocrystals
Nature Publishing Group (2015)Strain in colloidal heteronanocrystals with non-centrosymmetric lattices presents a unique opportunity for controlling optoelectronic properties and adds a new degree of freedom to existing wavefunction engineering and ... -
Base-Free Catalytic Hydrogen Production from Formic Acid Mediated by a Cubane-Type Mo3S4 Cluster Hydride
American Chemical Society (2022-10-14)Formic acid (FA) dehydrogenation is an attractive process in the implementation of a hydrogen economy. To make this process greener and less costly, the interest nowadays is moving toward non-noble metal catalysts and ... -
Behavior of Bi2S3 under ultrasound irradiation for Rhodamine B dye degradation
Elsevier (2021-10-16)In this study, we have demonstrated that Bi2S3 semiconductor under ultrasound behaves as a piezoelectric material, facilitating the transfer of electrons and holes, thus enabling the formation of oxidizing agents. In the ... -
Benchmarking of DFTmethods using experimental free energies and volumes of activation for the cycloaddition of alkynes to cuboidalMo(3)S(4)clusters
Wiley (2020-06-25)Here, the kinetics of the concerted [3 + 2] cycloaddition reaction between the [Mo3(μ3‐S)(μ‐S)3Cl3(dmen)3]+ (dmen = N,N′‐dimethyl‐ethylenediamine) ([1]+) cluster and various alkynes to form dithiolene derivatives is ... -
Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer
American Chemical Society (2017-02)Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these ... -
Beta-Bi2O3 under compression: Optical and elastic properties and electron density topology analysis
American Physical Society (2016-06)We report a joint experimental and theoretical study of the optical properties of tetragonal bismuth oxide (β−Bi2O3) at high pressure by means of optical absorption measurements combined with ab initio electronic band ... -
Beyond universal volume scaling: tailoring two-photon absorption in nanomaterials by heterostructure design
ACS Publications (American Chemical Society) (2023-07-28)Colloidal semiconductor nanomaterials present broadband, with large cross-section, two-photon absorption (2PA) spectra, which turn them into an important platform for applications that benefit from a high nonlinear optical ... -
Biexcitons in CdSe nanoplatelets: geometry, binding energy and radiative rate
Royal Society of Chemistry (2022-05-13)Biexciton properties in semiconductor nanostructures are highly sensitive to quantum confinement, relative electron–hole masses, dielectric environment and Coulomb correlations. Here we present a variational Quantum Monte ... -
Bifunctional W/NH Cuboidal Aminophosphino W3S4 Cluster Hydrides: The Puzzling Behaviour behind the Hydridic-Protonic Interplay
Wiley (2021-09-22)The novel [W3S4H3(edpp)3]+ (edpp=(2-aminoethyl)diphenylphosphine) (1+) cluster hydride with an acidic −NH2 functionality has been synthetized and studied. Its crystal structure shows the characteristic incomplete W3S4 ... -
Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations
American Chemical Society (2017-04)In the present study, the binding free energy of some classical inhibitors (DMT, DNP, GNT, HUP, THA) with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation (FEP) method based on hybrid ... -
Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase
Springer Nature (2018-03)In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics ... -
Binding Isotope Effects as a Tool for Distinguishing Hydrophobic and Hydrophilic Binding Sites of HIV-1 RT
American Chemical Society (2014-08)The current treatment for HIV-1 infected patients consists of a cocktail of inhibitors, in an attempt to improve the potency of the drugs by adding the possible effects of each supplied compound. In this contribution, nine ...