Listar Departament: Química Física i Analítica por título
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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 ... -
Selective synthesis of triangular cluster oxido-sulfidocomplexes of Mo and W: High yield preparations of [Mo3O2S2(H2O)9]4+, [W3O2S2(H2O)9]4+, [W2MoO2S2(H2O)9]4+ and their derivatization
Elsevier (2010)Reaction of [Mo2O2(μ-S)2(H2O)6]2+ with Mo(CO)6 or metallic Mo under hydrothermal conditions (140 °C, 4 M HCl) gives oxido-sulfido cluster aqua complex [Mo3(μ3-S)(μ-O)2(μ-S)(H2O)9]4+ (1). Similarly, [W3(μ3-S)(μ-O)2(μ-S)(H2O)9]4+ ... -
Selective Synthesis of α-, β-, and γ-Ag2WO4 Polymorphs: Promising Platforms for Photocatalytic and Antibacterial Materials
American Chemical Society (2021-01-18)Silver tungstate (Ag2WO4) shows structural polymorphism with different crystalline phases, namely, orthorhombic, hexagonal, and cubic structures that are commonly known as α, β, and γ, respectively. In this work, these ... -
Shell filling and paramagnetism in few-electron colloidal nanoplatelets
American Physical Society (2022-08-05)Colloidal semiconductor nanoplatelets are excellent optical emitters, which combine a quasi-2D structure with strong in-plane Coulomb interactions. Here, we go beyond the photoexcitation regime and investigate theoretically ... -
Silver Molybdate and Silver Tungstate Nanocomposites with Enhanced Photoluminescence
InTech (2014)Silver molybdate (Ag2MoO4) and silver tungstate (Ag2WO4) nanomaterials were prepared using two complementary methods, microwave assisted hydrothermal synthesis (MAH) (pH 7, 140 degrees C) and co-precipitation (pH 4, 70 ... -
Simple correlated wave-function for excitons in 0D, quasi-1D and quasi-2D quantum dots
Springer Berlin Heidelberg (2017-07)We propose correlated yet extremely simple single-parameter-dependent wave-function with a Slater-type correlation factor, to describe excitons in 0D, quasi-1D and quasi-2D semiconductor quantum dots. We provide closed-form ... -
Simulating Enzyme Catalysis
SBE - Sociedad de Biofísica de España (2016-09)Chemistry is about transformations between compounds as the result of forming and breaking bonds between their atoms. A detailed knowledge of these processes should open the door to one of the most desired goals ...