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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 ...
Thymosin β4 Is an Endogenous Iron Chelator and Molecular Switcher of Ferroptosis
(MDPI, 2022-01-04)
Thymosin β4 (Tβ4) was extracted forty years agofrom calf thymus. Since then, it has been identified as a G-actin binding protein involved in blood clotting, tissue regeneration, angiogenesis, and anti-inflammatory processes. ...
Additive Effect on the Structure of PEDOT:PSS Dispersions and Its Correlation with the Structure and Morphology of Thin Films
(MDPI, 2021-12-30)
We reported on the interaction between poly(3,4-ethylenedioxythiophene):polystyrene sulfonate (PEDOT:PSS) and high-boiling-point additives in PEDOT:PSS aqueous dispersions and in the final polymer films with the aim of ...
Ab Initio Theory of Photoemission from Graphene
(MDPI, 2021-05-03)
Angle-resolved photoemission from monolayer and bilayer graphene is studied based on an ab initio one-step theory. The outgoing photoelectron is represented by the time-reversed low energy electron diffraction (LEED) state ...