Listar Departament: Química Física i Analítica por título
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Efficient and Selective N‐Methylation of Nitroarenes under Mild Reaction Conditions
Wiley (2017)Herein, we report a straightforward protocol for the preparation of N,N‐dimethylated amines from readily available nitro starting materials using formic acid as a renewable C1 source and silanes as reducing agents. This ... -
Efficient Ni and Fe doping process in ZnO with enhanced photocatalytic activity: A theoretical and experimental investigation
Elsevier Ltd. (2022-08-01)Zn1-xNixO and Zn1-xFexO structures were synthesized by the microwave-assisted hydrothermal method. The best photocatalytic degradation of rhodamine B (RhB) and 4-nitrophenol (4-NP) were achieved by the Zn0.96Ni0.04O and ... -
Electric Field Measurements Reveal the Pivotal Role of Cofactor–Substrate Interaction in Dihydrofolate Reductase Catalysis
American Chemical Society (2020-07-17)The contribution of ligand–ligand electrostatic interaction to transition state formation during enzyme catalysis has remained unexplored, even though electrostatic forces are known to play a major role in protein functions ... -
Electrochemical Sensitivity Improvement by the Cooperation between Pt and Ru for Total Antioxidant Evaluation in Natural Extracts
MDPI (2023-05-23)Herein, a straightforward electrochemical method was used to evaluate the total phenolic antioxidant capacity in natural extracts prepared from pomegranate, hibiscus, and pitaya. In light of this, the well-known electrochemical ... -
Electron beam irradiation for the formation of thick Ag film on Ag3PO4
Royal Society of Chemistry (2020)This study demonstrates that the electron beam irradiation of materials, typically used in characterizationmeasurements, could be employed for advanced fabrication, modification, and functionalization ofcomposites. We ... -
Electronic fluxes during diels-alder reactions involving 1,2-Benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory
Wiley-Blackwell (2012)By means of the joint use of electron localization function (ELF) and Thom's catastrophe theory, a theoretical analysis of the energy profile for the hetero-Diels-Alder reaction of 4-methoxy-1,2-benzoquinone 1 and ... -
Electronic Origin of Linearly Polarized Emission in CdSe/CdS Dot-in-Rod Heterostructures
American Chemical Society (2016-11)Seeded CdSe/CdS nanorods exhibit intense polarized emission along the rod main axis. The degree of linear polarization cannot be explained by dielectric effects alone; an additional electronic contribution is present whose ... -
Electronic structure and magnetic properties of FeWO4 nanocrystals synthesized by the microwave-hydrothermal method
Elsevier (2012)This communication reports that FeWO4 nanocrystals were successfully synthesized by the microwave-hydrothermal method at 443 K for 1 h. The structure and shape of these nanocrystals were characterized by X-ray diffraction, ... -
Electronic Structure and Optical Spectrum of Thick HgTe Colloidal Nanoplatelets
American Chemical Society (2023-10-18)The electronic structure and optical transitions of HgTe nanoplatelets (NPLs) are calculated by means of an 8-band k·p Hamiltonian. We show that, for NPL thickness between the limits of strong confinement (∼1 nm) and that ... -
Electronic structure and rearrangements of anionic [ClMg (η2-O2C)]− and [ClMg (η2-CO2)]− complexes: a quantum chemical topology study
Springer Verlag (2017)The electronic structure and rearrangements of anionic [ClMg(η2-O2C)] and [ClMg(η2- CO2)]- complexes have been elucidated by the combined use of bonding evolution theory (BET), quantum theory of atoms in molecules (QTAIM) ... -
Electrons, holes, and excitons in GaAs polytype quantum dots
American Institute of Physics (2016)Single and multi-band k⋅p Hamiltonians for GaAs crystal phase quantum dots are used to assess ongoing experimental activity on the role of such factors as quantum confinement, spontaneous polarization,valence band mixing, ... -
Electrospray Ionization Based Methods for the Generation of Polynuclear Oxo- and Hydroxo Group 6 Anions in the Gas-Phase
Springer Verlag (2009)Electrospray ionization (ESI) of the Lindqvist (n-Bu4N)2[M6O19] (M = Mo, W) polioxometalates provides a straightforward entry for the generation of an assortment of oxo- and hydroxo anions in the gas-phase. In particular, ... -
Electrostatic Contributions to Protein Stability and Folding Energy
Federation of European Biochemical Societies (2007-05-15)The ability to predict the thermal stability of proteins based on their corresponding sequence is a problem of great fundamental and practical importance. Here we report an approach for calculating the electrostatic ... -
Electrostatics as a Guiding Principle in Understanding and Designing Enzymes
American Chemical Society (2024-03-12)Enzyme design faces challenges related to the implementation of the basic principles that govern the catalytic activity in natural enzymes. In this work, we revisit basic electrostatic concepts that have been shown to ... -
Elucidating the Catalytic Reaction Mechanism of Orotate Phosphoribosyltransferase by Means of X‑ray Crystallography and Computational Simulations
American Chemical Society (2020-01-02)Orotate phosphoribosyltransferase (OPRTase) catalyzes the reaction between the ribose donor α-d-5-phosphoribosyl-1-pyrophosphate (PRPP) and orotate (OA) in the presence of Mg2+ ion to obtain pyrophosphate and pyrimidine ... -
Elucidating the real-time Ag nanoparticle growth on a-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights
Royal Society of Chemistry (2015)Why and how Ag is formed when electron beam irradiation takes place on α-Ag2WO4 in a vacuum transmission electron microscopy chamber? To find an answer, the atomic-scale mechanisms underlying the formation and growth of ... -
Emission spectrum of quasiresonant laterally coupled quantum dots
American Physical Society (2011-12-21)We calculate the emission spectrum of neutral and charged excitons in a pair of laterally coupled InGaAs quantum dots with nearly degenerate energy levels. As the interdot distance decreases, a number of changes take place ... -
Emission State Structure and Linewidth Broadening Mechanisms in Type-II CdSe/CdTe Core–Crown Nanoplatelets: A Combined Theoretical–Single Nanocrystal Optical Study
American Chemical Society (2020-07-10)Type-II heterostructures are key elementary components in optoelectronic, photovoltaic, and quantum devices. The staggered band alignment of materials leads to the stabilization of indirect excitons (IXs), i.e., correlated ... -
Enantiomeric profiling of chiral illicit drugs in a pan-European study
Elsevier (2018)The aim of this paper is to present the first study on spatial and temporal variation in the enantiomeric profile of chiral drugs in eight European cities. Wastewater-based epidemiology (WBE) and enantioselective analysis ... -
Enantioselective synthesis of tungsten trimetallic cluster chalcogenides
Elsevier (2015-01)Excision of {W3Q7Br4}n (Q = S, Se) of polymeric phases using chiral diphosphines is a general procedure to synthesize optically pure trinuclear clusters. Chiral transfer from the enantiomerically pure diphosphines ...