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Artículo
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 by Catalytic Wet Peroxide Oxidation (CWPO). Herein, the superior activity of the h-BN on the ...
Artículo
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 classical molecular dynamicsimulations. A specific set of cation-water intermolecular potentials based ...
Artículo
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 molecules on surfaces. In this work we explore by means of stateof- the art quantum chemistry ...
Artículo
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, NiPc, CuPc, and ZnPc-are presented. Their complexity and rigidity make them a good testbed for the ...
Artículo
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 and even suppress the spin-transition. In this work we explore, by means of state-of-the-art quantum ...
Artículo
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 employed as antibiotic in veterinarian use, is proposed by using a chitosan biofilm, composed by ...
Artículo
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 (HS) molecules at low temperature, instead of the pure low-spin (LS) phase observed in the bulk. ...
Artículo
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 analyzed by means of rPBE periodic calculations. Our results show that the adsorption on the metallic ...
Artículo
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 (AuNPs) by using crosslinking agents in one step is presented. A very compatible biopolymer such ...