Listar Departament: Química Física i Analítica por título
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Effective approach for calculations of absolute stability of proteins using focused dielectric constants
John Wiley & Sons, Inc. (2009-11)The ability to predict the absolute stability of proteins based on their corresponding sequence and structure is a problem of great fundamental and practical importance. In this work, we report an extensive, refinement and ... -
Effective elimination of fifteen relevant pharmaceuticals in hospital wastewater from Colombia by combination of a biological system with a sonochemical process
Elsevier (2019)This work presents the treatment of selected emerging concern pharmaceuticals in real hospital wastewater (HWW) from Tumaco-Colombia by combination of a biological system with a sonochemical process. Fifteen compounds, ... -
Effects of chemical substitution on the structural and optical properties of α-Ag 2− 2x Ni x WO 4 (0≤ x≤ 0.08) solid solutions.
Royal Society of Chemistry (2016)In this work, we investigated the effects of chemical substitution on the structural, electronic, and optical properties of α-Ag2−2xNixWO4 (0 ≤ x ≤ 0.08) solid solutions prepared by a facile microwave-assisted hydrothermal ... -
Effects of fish oil replacement and re-feeding on the bioaccumulation of organochlorine compounds in gilthead sea bream (Sparus aurata L.) of market size
Elsevier (2009)Organochlorine pesticide residues and polychlorinated biphenyls were determined in raw materials, fish feeds and fillets from fish exposed through the productive cycle (14 months) to experimental diets with different ... -
Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations
IOP Publishing (2015)Morphology is a key property of materials. Owing to their precise structure and morphology, crystals and nanocrystals provide excellent model systems for joint experimental and theoretical investigations into surface-related ... -
Efficient (Z)-selective semihydrogenation of alkynes catalyzed by air-stable imidazolyl amino molybdenum cluster sulfides
Royal Society of Chemistry (2023-02-16)Imidazolyl amino cuboidal Mo3(μ3-S)(μ-S)3 clusters have been investigated as catalysts for the semihydrogenation of alkynes. For that purpose, three new air-stable cluster salts [Mo3S4Cl3(ImNH2)3]BF4 ([1]BF4), [Mo3S4Cl3( ... -
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 ...