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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 ...
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 ...
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. ...
Rheology and Tack Properties of Biodegradable Isodimorphic Poly(butylene succinate)-Ran-Poly(ε-caprolactone) Random Copolyesters and Their Potential Use as Adhesives
(MDPI, 2022-02-06)
The sole effect of the microstructure of biodegradable isodimorphic poly(butylene succinate)-ran-poly(ε-caprolactone) random copolyesters on their rheological properties is investigated. To avoid the effect of molecular ...
Native point defects and their implications for the Dirac point gap at MnBi2Te4(0001)
(Nature Research, 2022)
[EN] We study the surface crystalline and electronic structures of the antiferromagnetic topological insulator MnBi2Te4 using scanning tunneling microscopy/spectroscopy (STM/S), micro(mu)-laser angle-resolved photoemission ...
Computational studies on photophysical properties of molecular aggregates
(2022-03-25)
The present project is devoted to analyze the electronic structure of the ground and excited electronic states and the associated optical properties of organic dyes and supramolecular assemblies of potential interest for ...
Probing and tuning the electronic properties of low dimensional van der Waals materials
(2022-03-04)
The investigation on the physical properties of new materials is of fundamental importance to gain understanding and knowledge on systems and phenomena which one day may be exploited for revolutionary technological ...