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Preparation, Physical Properties, and Applications of Water-Based Functional Polymer Inks
(MDPI, 2021-04-27)
In this study, water-based functional polymer inks are prepared using different solvent displacement methods, in particular, polymer functional inks based on semiconducting polymer poly(3-hexylthiophene) and the ferroelectric ...
Screening in Graphene: Response to External Static Electric Field and an Image-Potential Problem
(MDPI, 2021-06-13)
We present a detailed first-principles investigation of the response of a free-standing graphene sheet to an external perpendicular static electric field E. The charge density distribution in the vicinity of the graphene ...
Electronic Temperature and Two-Electron Processes in Overbias Plasmonic Emission from Tunnel Junctions
(American Chemical Society, 2021-08-25)
The accurate determination of electronic temperatures in metallic nanostructures is essential for many technological applications, like plasmon-enhanced catalysis or lithographic nanofabrication procedures. In this Letter, ...
Spin-orbit proximity in van der Waals heterostructures
(2022-03-04)
In this thesis, graphene/transition metal dichalcogenides van der Waals hetero-structures were used to develop a device that combines Hall probes with ferromagnetic electrodes. With it, the spin Hall effect in graphene ...
Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations
(American Chemical Society, 2022-02-08)
We present a benchmark study of density functional approximation (DFA) performances in predicting the two-photon-absorption strengths in pi-conjugated molecules containing electron-donating/-accepting moieties. A set of ...
Platinum(IV)-azido monocarboxylato complexes are photocytotoxic under irradiation with visible light
(Royal Society Of Chemistry, 2021-08-14)
Complexes trans,trans,trans-[Pt(N-3)(2)(OH)(OCOR)(py)(2)] where py = pyridine and where OCOR = succinate (1); 4-oxo-4-propoxybutanoate (2) and N-methylisatoate (3) have been synthesized by derivation of trans, trans,tran ...
Electron–phonon coupling and superconductivity in a 2D Tl–Pb compound on Si(111)
(Royal Society of Chemistry, 2022)
[EN] Electron-phonon interaction in a single-layer Tl-Pb compound on Si(111) is investigated within the density-functional theory and linear-response approach in the mixed-basis pseudopotential representation. It is found ...
Spin-to-charge conversion in low-symmetry MoTe2/graphene van der Waals heterostructures
(2022-03-14)
This Thesis presents an exhaustive study of the spin-to-charge conversion processes that take place in low-symmetry MoTe2/graphene van der Waals heterostructure. While in high-symmetry materials, the spin-to-charge conversion ...
Dynamics and structural features of biomolecules in aqueous environments - The cases of water and ice
(2021-12-01)
tract La interacción del agua con los materiales biológicos es uno de los temas más emocionantes de la ciencia: la vida es imposible sin agua. Sin embargo, el agua en los seres vivos es muy diferente de lo que llamamos ...
Unparalleled selectivity and electronic structure of heterometallic [LnLn′Ln] molecules as 3-qubit quantum gates
(Royal Society of Chemistry, 2022)
[EN] Heterometallic lanthanide [LnLn'] coordination complexes that are accessible thermodynamically are very scarce because the metals of this series have very similar chemical behaviour. Trinuclear systems of this category ...