Listar Artículos (Química Física) por agencia financiadora "Ministerio de Ciencia e Innovación (MICIN). España"
Mostrando ítems 1-20 de 44
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A coupled EXAFS-molecular dynamics study on PuO
(American Chemical Society, 2022)The physicochemical properties of the monovalent actinyl cations, PuO2+and NpO2+, in water have been studied by means of ...
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A general purpose acetonitrile interaction potential to describe its liquid, solid and gas phases
(Elsevier, 2020)A flexible and polarizable force field to describe acetonitrile in its three states of matter has been developed on the ...
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AuNPs-DNA non-covalent interactions: improve of some studies and new avenues of research from negative results
(Universidade Federal do Espírito Santo, 2013)Due to their chemical stability, high biocompatibility, excellent structural, optical, magnetic and catalytic properties, ...
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Bimetallic Intersection in PdFe@FeOx-C Nanomaterial for Enhanced Water Splitting Electrocatalysis
(Wiley-Blackwell, 2022)Supported Fe-doped Pd-nanoparticles (NPs) are prepared via soft transformation of a PdFe-metal oraganic framework (MOF). ...
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Changing the physical and chemical properties of titanium oxynitrides TiN1-x Ox by changing the composition
(American Physical Society, 2009)The stability and structural properties of titanium oxynitrides, TiN1-x Ox, of different compositions are theoretically ...
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Charting the Lattice Thermal Conductivities of I-III-VI2Chalcopyrite Semiconductors
(American Chemical Society, 2022)Chalcopyrite-structured semiconductors have promising potential as low-cost thermoelectric materials, but their thermoelectric ...
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Chemical nature evolution of solid supports used in electromembrane extraction procedures: A comparative analysis based on metric tools
(Elsevier, 2024-08-08)Background: In recent decades, green chemistry has been focusing on the adaptation of different chemical methods towards ...
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Chitosan biofilms: Insights for the selective electromembrane extraction of fluoroquinolones from biological samples
(Elsevier, 2021-09-22)A selective electromembrane extraction procedure for the extraction of Enrofloxacin, Marbofloxacin and Flumequine, usually ...
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Computational demonstration of isomer- and spin-state-dependent charge transport in molecular junctions composed of charge-neutral iron(II) spin-crossover complexes
(Royal Society of Chemistry, 2023-02)Chemistry offers a multitude of opportunities towards harnessing functional molecular materials with application propensity. ...
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Cytochrome c lysine acetylation regulates cellular respiration and cell death in ischemic skeletal muscle
(Springer Nature, 2023)Skeletal muscle is more resilient to ischemia-reperfusion injury than other organs. Tissue specific post-translational ...
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Dinitrogen Activation Mediated by the (P2PPh)Fe Complex: Electronic Structure, Dimerization Mechanism, and Magnetic Coupling
(American Chemical Society, 2024)Herein, we report the estimation of the extent of dinitrogen activation by different charged and structural forms of ...
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Effect of dispersion correction on the Au(1 1 1)-H2O interface: A first-principles study
(AIP Publishing, 2012-09)A theoretical study of the H2O-Au(1 1 1) interface based on first principles density functional theory (DFT) calculations ...
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Electromembrane Extraction Based on Biodegradable Materials: Biopolymers as Sustainable Alternatives to Plastics
(Elsevier, 2023)Green and environmentally friendly approaches are increasingly necessary when developing new analytical methodologies. ...
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Electrostatic induced molecular tilting in self-assembled monolayers of n -octadecylamine on mica
(American Chemical Society, 2012)Self-assembled monolayers of n-octadecylamine on mica (ODA/mica SAMs) have been investigated by atomic force microscopy ...
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Electrostatics affects formation of Watson-Crick complex between DNA bases in monolayers of nucleolipids deposited at a gold electrode surface
(Elsevier, 2021)Chronocoulometry was applied to determine charge in a monolayer of nucleolipid (1,2-dipalmitoyl-sn‑glycero-3-(cytidine ...
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Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems
(AIP Publishing, 2011-11)We present the evaluation of magnetic terms in a Cu4O4 cubane-like system from truncated CI calculations, as a case study ...
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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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Exploring the potential as molecular quantum-dot cellular automata of a mixed-valence Ru2 complex deposited on Au(111) surface
(Royal Society of Chemistry, 2023-03-21)A key requirement for the implementation of molecular quantum dot cellular automata (mQCA) is the ordered attachment of ...
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Green electromembrane extraction procedure based on biodegradable chitosan films for determination of polyphenolic compounds in food samples: greenness assessment of the sample preparation approach
(Elsevier, 2023-02-01)A simple, rapid and environmentally friendly method for the electromembrane extraction of polyphenolic compounds has been ...
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Green Method for the Selective Electromembrane Extraction of Parabens and Fluoroquinolones in the Presence of NSAIDs by Using Biopolymeric Chitosan Films
(MDPI, 2023)A chitosan biopolymeric membrane was successfully used as a support in a green elec- tromembrane extraction procedure for ...