Visualitzant Departament: Química Física i Analítica per títol
-
Retention mechanisms in micellar liquid chromatography
Elsevier (2009)Micellar liquid chromatography (MLC) is a reversed-phase liquid chromatographic (RPLC) mode with mobile phases containing a surfactant (ionic or non-ionic) above its critical micellar concentration (CMC). In these conditions, ... -
Retrospective LC-QTOF-MS analysis searching for pharmaceutical metabolites in urban wastewater
WILEY-VCH Verlag GmbH & Co (2011-12)The presence of pharmaceuticals in the environment is a matter of major concern because of their wide consumption and their potential negative effect on the water quality and living organisms. After human and/or veterinary ... -
Revealing the mechanism for covalent inhibition of glycoside hydrolases by carbasugars at an atomic level
Nature Research (2018)Mechanism-based glycoside hydrolase inhibitors are carbohydrate analogs that mimic the natural substrate’s structure. Their covalent bond formation with the glycoside hydrolase makes these compounds excellent tools for ... -
Revealing the molecular mechanisms of proteolysis of SARS-CoV-2 Mpro by QM/MM computational methods
Royal Society of Chemistry (2020-06-25)SARS-CoV-2 Mpro is one of the enzymes essential for the replication process of the virus responsible for the COVID-19 pandemic. This work is focused on exploring its proteolysis reaction by means of QM/MM methods. The ... -
Revealing the Nature of Defects in α-Ag2WO4 by Positron Annihilation Lifetime Spectroscopy: A Joint Experimental and Theoretical Study
American Chemical Society (2021)Electron–matter coupling is a fascinating way to tune and modify the properties of materials. In this work, we present a study on the formation and nature of vacancy-like defects in α-Ag2WO4 samples synthesized in a water ... -
Revealing the Origin of the Efficiency of the De Novo Designed Kemp Eliminase HG-3.17 by Comparison with the Former Developed HG-3
Wiley (2017-05)The design of new biocatalysts is a goal in biotechnology to improve the rate, selectivity and environmental impact of industrial chemical processes. In this regard, the use of computational techniques has provided valuable ... -
Reversibility and Diffusion in Mandelythiamin Decarboxylation. Searching Dynamical Effects in Decarboxylation Reactions
American Chemical Society (2012-06)Decarboxylation of mandelylthiamin in aqueous solution is analyzed by means of quantum mechanics/molecular mechanics simulations including solvent effects. The free energy profile for the decarboxylation reaction was traced, ... -
Role of alternance symmetry in magnetoconductance
American Physical Society (2014)We show that the direction of coherent electron transport across a cyclic system of quantum dots or a cyclic molecule can be modulated by an external magnetic field if the cycle has an odd number of hopping sites, but the ... -
Role of Solvent on Nonenzymatic Peptide Bond Formation Mechanisms and Kinetic Isotope Effects
American Chemical Society (2013)Based on the hypothesis that similar mechanisms are involved in the peptide bond formation in aqueous solution and in the ribosome, the aminolysis of esters in aqueous solution has been the subject of numerous studies as ... -
Role of thermally occupied hole states in room-temperature broadband gain in CdSe/CdS giant-shell nanocrystals
Wiley (2022)Growing CdSe/CdS nanocrystals from a large CdSe core, and employing a giant CdS shell, a continuous, broadband gain spectrum, covering the spectral range between the CdSe and the CdS band edge, is induced. As revealed by ... -
Scalable qubit architecture based on holes in quantum dot molecules
American Physical Society (2012)Spins confined in quantum dots are a leading candidate for solid-state quantum bits that can be coherently controlled by optical pulses. There are, however, many challenges to developing a scalable multibit information ... -
Screening and monitoring antiretrovirals and antivirals in the serum of acquired immunodeficiency syndrome patients by micellar liquid chromatography
Elsevier (2009)Thirteen different antiretrovirals are commonly used in hospital protocols for suppressing the activity of the human immunodeficiency virus (HIV) and associated opportunistic diseases in patients with acquired immunodeficiency ... -
Screening of antibiotics in surface and wastewater samples by ultra-high-pressure liquid chromatography coupled to hybrid quadrupole time-of-flight mass spectrometry
Elsevier (2009)The potential of ultra-high-pressure liquid chromatography (UHPLC) coupled to hybrid quadrupole time-of-flight mass spectrometry (QTOF-MS) for the screening and confirmation of antibiotics in water samples is illustrated ... -
Screening of Pesticides and Polycyclic Aromatic Hydrocarbons in Feeds and Fish Tissues by Gas Chromatography Coupled to High-Resolution Mass Spectrometry Using Atmospheric Pressure Chemical Ionization
American Chemical Society (2014-02)This paper reports a wide-scope screening for detection and identification of pesticides and polycyclic aromatic hydrocarbons (PAHs) in feeds and fish tissues. QuEChERS sample treatment was applied, using freezing as an ... -
Screening of some banned aromatic amines in textile products from Indian bandhani and gamthi fabric and in human sweat using micellar liquid chromatography
Elsevier (2021)Certain dyes in textile products, which are capable of reductively splitting into carcinogenic aromatic amines, are strictly controlled in many countries. A simple, rapid, sensitive and green chromatographic method has ... -
Searching for anthropogenic contaminants in human breast adipose tissues using gas chromatography-time-of-flight mass spectrometry
John Wiley & Sons (2008-12)The potential of GC-TOF MS for screening anthropogenic organic contaminants in human breast adipose tissues has been investigated. Initially a target screening was performed for a list of 125 compounds which included ... -
Seasonal Trends and Tissue Distribution of Organochlorine Pollutants in Wild and Farmed Gilthead Sea Bream ( Sparus aurata ) from the Western Mediterranean Sea and Their Relationship with Environmental and Biological Factors
Springer-Verlag (2009)Seasonal trends and tissue distribution of organochlorine pesticides (OCPs) and polychlorinated biphenyls (PCBs) in gilthead sea bream (Sparus aurata) samples from the Western Mediterranean were investigated. Hexane extracts ... -
Selective Dehydrogenation of Formic Acid Catalyzed by Air-Stable Cuboidal PN Molybdenum Sulfide Clusters
Wiley (2023-09-13)Formic acid is considered as a promising hydrogen storage material in the context of a green hydrogen economy. In this work, we present a series of aminophosphino and imidazolylamino Mo3S4 cuboidal clusters which are active ... -
Selective oxidation of alkyl and aryl glyceryl monoethers catalysed by an engineered and immobilised glycerol dehydrogenase
Royal Society of Chemistry (2020-12-07)Enzymes acting over glyceryl ethers are scarce in living cells, and consequently biocatalytic transformations of these molecules are rare despite their interest for industrial chemistry. In this work, we have engineered ... -
Selective reductive amination of aldehydes from nitro compounds catalyzed by molybdenum sulfide clusters
Royal Society of Chemistry (2017-07)Secondary amines are selectively obtained from low value starting materials using hydrogen and a non-noble metal-based catalyst. The reductive amination of aldehydes from nitroarenes or nitroalkanes is efficiently catalyzed ...