Visualitzant Departament: Química Física i Analítica per títol
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Optical Analysis of a series of Size and Shape-controlled Type-II CdTe/CdSe/CdTe Heterostructure Nanorods
IOP Publishing (2010)wo series of size and shape-controlled type-II CdTe/CdSe/CdTe heterostructure nanorods with different geometrical structures were prepared by the colloidal sequential reactant injection technique. The samples, including ... -
Optimization and application of a continuous flow photo-electro-Fenton system for the removal of pharmaceutical active compounds detected in irrigation water of Bogotá – Savanna (Colombia) Crops
Elsevier (2023)In this study, a continuous flow photo-electro-Fenton (PEF) system was evaluated for its ability to remove pharmaceutically active compounds (PhACs) from irrigation water used in Bogotá-savanna crops. The PEF system consisted ... -
Optimization and Validation of a Chromatographic Method for the Quantification of Isoniazid in Urine of Tuberculosis Patients According to the European Medicines Agency Guideline
(2018)Isoniazid is a drug that is widely used against tuberculosis. However, it shows high interpatient variability in metabolism kinetics and clinical effect, which complicates the prescription of the medication and jeopardizes ... -
Optimized Cation Exchange for Mercury Chalcogenide 2D Nanoplatelets and Its Application for Alloys
American Chemical Society (2021-11-29)II–VI two-dimensional (2D) nanoplatelets (NPLs) exhibit the narrowest optical features among nanocrystals (NCs). This property remains true for Hg-based NPLs, despite a cation exchange procedure to obtain them from Cd-based ... -
Organometallic derivatives of Rh- and Ir-substituted polyoxotungstates with Keggin structure: reactivity screening by electrospray ionization mass-spectrometry
Royal Society of Chemistry (2012-06)ESI-MS based methodology for the rapid reactivity screening of [PW11O39RhCl]5− and [PW11O39Ir(H2O)]4− toward various metalation-intended substrates (reagents with an activated C–H bond, boronic acids and organotin compounds) ... -
Origin of electron spin-orbit anisotropy in pyramidal InAs quantum dots
Elsevier (2015)We investigate the electron spin–orbit interaction anisotropy of pyramidal InAs quantum dots using a fully three-dimensional Hamiltonian. The dependence of the spin–orbit interaction strength on the orientation of externally ... -
Origin of Enzymatic Kinetic Isotope Effects in Human Purine Nucleoside Phosphorylase
American Chemical Society (2017)Here we report a study of the effect of heavy isotope labeling on the reaction catalyzed by human purine nucleoside phosphorylase (hPNP) to elucidate the origin of its catalytic effect and of the enzymatic kinetic isotope ... -
Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods
American Chemical Society (2008)We discuss the role of the protein in controlling the absorption spectra of photoactive yellow protein (PYP), the archetype xanthopsin photoreceptor, using quantum mechanics/molecular mechanics (QM/MM) methods based on ab ... -
Origin of two-hole triplet splitting in circular quantum dots
Elsevier (2012-05)Recent photoluminescence spectra of positively charged excitons in InAs/GaAs quantum dots have revealed the existence of large splittings between the View the MathML sourcep-shell triplet sublevels of holes. We provide an ... -
Oxidations and Oxidative Couplings Catalyzed by Triazolylidene Ruthenium Complexes
American Chemical Society (2011-02-10)A series of “RuII(η6-arene)” complexes with 1,2,3-triazolylidene ligands have been prepared and fully characterized. The molecular structure of one of the new complexes has been determined by means of X-ray diffractrometry. ... -
Oxygen Atom Transfer Reactions from Mimoun Complexes to Sulfides and Sulfoxides. A Bonding Evolution Theory Analysis
American Chemical Society (2014-07)In this research, a comprehensive theoretical investigation has been conducted on oxygen atom transfer (OAT) reactions from Mimoun complexes to sulfides and sulfoxides. The joint use of the electron localization function ... -
Palladium Catalysts with Sulfonate-Functionalized-NHC Ligands for Suzuki−Miyaura Cross-Coupling Reactions in Water
American Chemical Society (2011-02-03)Four new Pd(II) complexes containing sulfonate-functionalized N-heterocyclic carbene ligands have been synthesized. All new complexes are palladium bis-NHCs, in which the ligands adopt a monodentate, bis-chelating, and ... -
Palladium doping of In2O3 towards a general and selective catalytic hydrogenation of amides to amines and alcohols
Royal Society of Chemistry (2019-11)Herein, the first general heterogeneous catalytic protocol for the hydrogenation of primary, secondary and tertiary amides to their corresponding amines and alcohols is described. Advantageously, this catalytic protocol ... -
Parallel reaction pathways and noncovalent intermediates in thymidylate synthase revealed by experimental and computational tools
National Academy of Sciences (2018)Thymidylate synthase was one of the most studied enzymes due to its critical role in molecular pathogenesis of cancer. Nevertheless, many atomistic details of its chemical mechanism remain unknown or debated, thereby ... -
Peak half-width plots to study the effect of organic solvents on the peak performance of basic drugs in micellar liquid chromatography
Elsevier (2010)The addition of the anionic surfactant sodium dodecyl sulphate (SDS) to hydro-organic mixtures of methanol, ethanol, propanol or acetonitrile with water yielded enhanced peak shape (i.e. increased efficiencies and symmetrical ... -
Peptide Bond Formation Mechanism Catalyzed by Ribosome
American Chemical Society (2015)In this paper we present a study of the peptide bond formation reaction catalyzed by ribosome. Different mechanistic proposals have been explored by means of Free Energy Perturbation methods within hybrid QM/MM potentials, ... -
Peptide-Based Molecular Hydrogels as Supramolecular Protein Mimics
Wiley (2017-01-23)This Minireview concerns recent advances in the design, synthesis, and application of low molecular-weight peptidic hydrogelators. The sequence-specific combinations of amino acid side chain functionalities combined with ... -
Peptidyl nitroalkene inhibitors of main protease rationalized by computational and crystallographic investigations as antivirals against SARS-CoV-2
Springer Nature (2024-01-18)The coronavirus disease 2019 (COVID-19) pandemic continues to represent a global public health issue. The viral main protease (Mpro) represents one of the most attractive targets for the development of antiviral drugs. ... -
Performance of different C18 columns in reversed-phase liquid chromatography with hydro-organic and micellar-organic mobile phases
(2015-06-22)Column selection in reversed-phase liquid chromatography (RPLC) can become a challenge if the target compounds interact with the silica-based packing. One of such interactions is the attraction of cationic solutes to the ... -
Performance of the linear ion trap Orbitrap mass analyzer for qualitative and quantitative analysis of drugs of abuse and relevant metabolites in sewage water
Elsevier (2013-03-20)This work illustrates the potential of liquid chromatography coupled to a hybrid linear ion trap Fourier Transform Orbitrap mass spectrometer for the simultaneous identification and quantification of 24 drugs of abuse and ...