Listar Departament: Química Física i Analítica por título
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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 ... -
Engineering polycotton fiber surfaces, with an timicrobial activity against S. aureus, E. Coli, C. albicans and SARS-CoV-2
ScieniQ Publishers (2020-12-20)Pathogenic microorganisms are becoming a potential threat to the health of human beings and the environment worldwide. In this present study, we have developed a polycotton fiber, in which by incorporation and functionalization ... -
Enhancement of optical absorption by modulation of the oxygen flow of TiO2 films deposited by reactive sputtering
American Institute of Physics (AIP) (2012)Oxygen-deficient TiO2 films with enhanced visible and near-infrared optical absorption have been deposited by reactive sputtering using a planar diode radio frequency magnetron configuration. It is observed that the increase ... -
Ensemble-Averaged QM/MM Kinetic Isotope Effects for the SN2 Reaction of Cyanide Anions with Chloroethane in DMSO Solution
Wiley (2012-07)The existence of solvent fluctuations leads to populations of reactant-state (RS) and transition-state (TS) configurations and implies that property calculations must include appropriate averaging over distributions of ... -
Enzymatic Δ1-Dehydrogenation of 3-Ketosteroids—Reconciliation of Kinetic Isotope Effects with the Reaction Mechanism
American Chemical Society (2021-07-02)Δ1-Dehydrogenation of 3-ketosteroids catalyzed by flavin adenine dinucleotide (FAD)-dependent 3-ketosteroid dehydrogenases (Δ1-KSTD) is a crucial step in steroid degradation and synthesis of several steroid drugs. The ... -
Enzyme Molecular Mechanism as a Starting Point to Design New Inhibitors: A Theoretical Study of O-GlcNAcase
ACS (2011-05)O-Glycoprotein 2-acetamino-2-deoxy-β-d-glucopyranosidase (O-GlcNAcase) hydrolyzes O-linked 2-acetamido-2-deoxy-β-d-glucopyranoside (O-GlcNAc) residues from post-translationally modified serine/threonine residues of ... -
Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-Succinylbenzoate Synthase Using QM/MM Methods
American Chemical Society (2015)The promiscuous activity of the enzyme o-succinylbenzoate synthase (OSBS) from the actinobacteria Amycolatopsis is investigated by means of QM/MM methods, using both density functional theory and semiempirical Hamiltonians. ... -
"Eppur si muove" (yet it moves)
National Academy of Sciences (2011-09-13)In the 17th century, the problem of the relative movement of the Earth with respect to the sun was an issue of central importance, and in fact, the man who has been considered responsible for the birth of modern science ... -
Evaluation of biogenic amines in fish sauce by derivatization with 3,5-dinitrobenzoyl chloride and micellar liquid chromatography
Elsevier (2013-02)A simple, selective and sensitive method to quantify the biogenic amines cadaverine, 2-phenylethylamine, histamine and spermidine has been developed. The analytes were derivatized with 3,5-dinitrobenzoyl chloride and ...