Browsing Química Física by Funding agency "Agencia Estatal de Investigación. España"
Now showing items 1-12 of 12
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Article
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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Article
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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Article
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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Article
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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Article
How complex-surface interactions modulate the spin transition of Fe(II) SCO complexes supported on metallic surfaces?
(Royal Society of Chemistry, 2023-07-31)The deposition of a prototypical spin-crossover [Fe(phen)2(NCS)2] complex on Au(111), Cu(111) and Ag(111) surfaces has ...
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Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics
(American Institute of Physics, 2023)Extended X-Ray Absorption Fine Structure (EXAFS) theoretical spectra for some 3d transition metal-phthalocyanines–FePc, ...
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Article
Spin-crossover complexes in nanoscale devices: main ingredients of the molecule–substrate interactions
(Royal Society of Chemistry, 2021)Spin-crossover complexes embedded in nanodevices experience effects that are absent in the bulk that can modulate, quench ...
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Article
Spin-crossover Fe(ii) complexes on a surface: a mixture of low-spin and high-spin molecules at low temperature from quantum-chemistry calculations
(Royal Society of Chemistry, 2022)A common feature of spin-crossover molecules deposited on a substrate is the presence of a residual proportion of high-spin ...
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The deposition of the spin crossover Fe(II)-pyrazolylborate complex on Au(111) surface at molecular level
(Wiley, 2021)The interaction at molecular level of the spin-crossover FeII((3,5-(CH3)2Pz)3BH)2 complex with the Au(111) surface is ...
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Article
Understanding gold nanoparticles interactions with chitosan: Crosslinking agents as novel strategy for direct covalent immobilization of biomolecules on metallic surfaces
(Elsevier, 2020-03-15)The development of a new method for covalent immobilization of biomolecules on the surface of bare gold nanoparticles ...
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Article
Understanding the active sites of boron nitride for CWPO: An experimental and computational approach
(Elsevier, 2021)Hexagonal boron nitride (h-BN) has been explored as a catalyst for degrading persistent organic pollutants in wastewater ...
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Voltage-induced modulation of the magnetic exchange in binuclear Fe(iii) complex deposited on Au(111) surface
(Royal Society of Chemistry, 2024-03)We present a complete computational study devoted to the deposition of a magnetic binuclear complex on a metallic surface, ...