Listar Artículos (Química Física) por agencia financiadora "Junta de Andalucía"
Mostrando ítems 21-40 de 65
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EXAFS Debye-Waller factors issued from Car-Parrinello molecular dynamics: Application to the fit of oxaliplatin and derivatives
(American Institute of Physics (AIP), 2013)One of the main pitfalls in EXAFS fitting is correlation among parameters, which can lead to unreli- able fits. The use ...
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Extracting the Americyl Hydration from an Americium Cationic Mixture in Solution: A Combined X-ray Absorption Spectroscopy and Molecular Dynamics Study
(American Chemical Society, 2018)Am(VI) solution chemistry differs from that of lighteractinoids, as U, Pu, and Np, where the actinyl [AnO2]2+is the most ...
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Formaldehyde tert-butyl hydrazone as a formyl anion equivalent: asymmetric addition to carbonyl compounds
(Royal Society of Chemistry, 2020)The asymmetric 1,2-addition of formyl anion equivalents to carbonyl compounds is a powerful synthetic tool that ideally ...
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Formation of a rotaxane from the end-capping process of a pseudorotaxane. Effects of the solvent
(American Chemical Society, 2008-08)The effects that the solvent exerts on the end-capping process of a pseudorotaxane formed by the[Ru(NH3)5(4,4′-bpy)]2+complex ...
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Gold Nanosystems Covered with Doxorubicin/DNA Complexes: A Therapeutic Target for Prostate and Liver Cancer
(Multidisciplinary Digital Publishing Institute (MDPI), 2022)Different gold nanosystems covered with DNA and doxorubicin (Doxo) were designed and synthesized for cancer therapy, ...
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Hydration and Diffusion Mechanism of Uranyl in Montmorillonite Clay: Molecular Dynamics Using an Ab Initio Potential
(ACS, 2017-10-20)Permanent geological repositories lined with bentonite, a montmorillonite-containing clay, is one of the options considered ...
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Hydration Structure of the Elusive Ac(III) Aqua Ion: Interpretation of X-ray Absorption Spectroscopy (XAS) Spectra on the Basis of Molecular Dynamics (MD) Simulations
(American Chemical Society, 2019)Knowledge of actinoid solution chemistry hasbeen enriched with the recent synthesis and characterizationof the elusive ...
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Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates
(American Chemical Society, 2016)The angular distribution function (ADF) associated with the oxygen-metal ion-oxygen angle (OMO) of several trivalent ...
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In situ Fourier transform infrared reflection absortion spectroscopy study of adenine adsorption on gold electrodes in basic media
(Elsevier, 2014)Summary In situ Fourier transform infrared reflection absortion spectroscopy (FT-IRRAS) has been used in the external ...
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In situ surface enhanced infrared absorption spectroscopy study of the adsorption of cytosine on gold electrodes
(Elsevier, 2019-09-15)The structural facilities provided by the ‘in situ’ Surface-Enhanced Infrared Absorption Spectroscopy in the Attenuated ...
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In situ surface-enhanced infrared spectroscopy study of adenine-thymine co-adsorption on gold electrodes as a function of the pH
(Elsevier, 2018-06-15)In situ attenuated total reflection surface enhanced infrared absorption spectroscopy (ATR-SEIRAS) has been used to study ...
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Influence of the AOT Counterion Chemical Structure on the Generation of Organized Systems
(American Chemical Society, 2020)The impact of the imidazolium counterion structure on the organized systems formed by the surfactant 1,4-bis-2-ethylhexylsulfosuccinate, ...
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Influence of the surfactant degree of oligomerization on the formation of cyclodextrin: surfactant inclusion complexes
(Elsevier, 2020)Supramolecular complexation is an attractive strategy to modulate the performance of surfactants, e.g., by host-guest ...
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Interaction of oxygen with TiN (001): N↔O exchange and oxidation process
(AIP Publishing, 2007-06)This work presents a detailed experimental and theoretical study of the oxidation of TiN(001) using a combination of ...
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Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface
(AIP Publishing, 2005-12)Molecular-dynamics simulations of gold particles deposited on a TiN 001 surface have been accounted for through classical ...
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Measuring nanoparticle-induced resonance energy transfer effect by electrogenerated chemiluminescent reactions
(Royal Society of Chemistry, 2020)Electrogenerated chemiluminescence (ECL) efficiencies, redox potentials, photoluminescent (PL) (quenching and coupling) ...
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Mixed monolayer of a nucleolipid and a phospholipid has improved properties for spectroelectrochemical sensing of complementary nucleobases
(Elsevier, 2021)A mixed monolayer of 1,2-dipalmitoyl-sn-glycero-3-(cytidine diphosphate) nucleolipid (DG-CDP) and 1,2-dipalmitoyl-sn-glycero-3-phosphocholine ...
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Molecular recognition between guanine and cytosine-functionalized nucleolipid hybrid bilayers supported on gold (111) electrodes
(Elsevier, 2020-04)A hybrid bilayer lipid membrane (hBLM), constructed with a 1-hexadecanethiol self-assembled interior leaflet and a ...
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N doping of TiO 2(110) Photoemission and density-functional studies
(AIP Publishing, 2006-09)The electronic properties of N-doped rutile TiO2(110) have been investigated using synchrotron-based photoemission and ...
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Novel WS2-Based Nanofluids for Concentrating Solar Power: Performance Characterization and Molecular-Level Insights
(American Chemical Society, 2020)Nano-colloidal suspensions of nanomaterials in a fluid, nanofluids, are appealing because of their interesting properties ...