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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 ...
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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 classical molecular dynamicsimulations. A specific set of cation-water intermolecular potentials based ...
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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 (DPPC) was transferred from the air–water interface onto an gold (1 1 1) electrode ...
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Transient Sub-nanosecond Soft X-ray NEXAFS Spectroscopy on Organic Thin Films
(American Chemical Society, 2020)
We demonstrate visible pump soft X-ray probe near-edge X-ray absorption fine structure (NEXAFS) spectroscopy measurements at the carbon K edge on thin molecular films in the laboratory. This opens new opportunities through ...
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Theoretical inspection of the spin-crossover [Fe(tzpy)2(NCS)2] complex on Au(100) surface
(American Institute of Physics, 2021)
We explore the deposition of the spin-crossover [Fe(tzpy)2(NCS)2] complex on the Au(100) surface by means of density functional theory (DFT) based calculations. Two different routes have been employed: low-cost finite ...
Artículo
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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 diphosphate)) deposited at a gold electrode surface. The immersion method was used to measure the ...
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Optoelectronic properties of Ag2S/graphene and FeS2/ graphene nanostructures and interfaces: A density functional study including dispersion forces
(Springer, 2022)
The optoelectronic properties of several Ag2S/graphene and FeS2/graphene nanostructures are examined through density functional theory calculations including dispersion forces. First, we analyzed the electronic structure ...
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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 ...
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Synthesis of chiral iron-based ionic liquids: modelling stable hybrid materials
(Royal Society of Chemistry, 2020-03)
Five chiral iron-containing ionic liquids were synthetized from several chiral ionic liquids (CILs) based on different imidazolium cations. These novel compounds were prepared through an easy synthetic method involving ...
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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 employed as antibiotic in veterinarian use, is proposed by using a chitosan biofilm, composed by ...