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Class of distorted Landau levels and Hall phases in a two-dimensional electron gas subject to an inhomogeneous magnetic field
(American Physical Society, 2022-10)
An analytic closed form solution is derived for the bound states of a two-dimensional electron gas subject to a static, inhomogeneous (1/r in plane decaying) magnetic field, including the Zeeman interaction. The solution ...
Substrate-enhanced and subsurface infrared near-field spectroscopy of organic layers
(2021-01-18)
La nano-espectroscopía infrarroja, basada en espectroscopía de transformada de Fourier de campo cercano (nano-FTIR), es una herramienta potente que permite la identificación química de materiales con una resolución espacial ...
Computational study of Aromaticity in Porphyrinoid Systems and Photosensitizers from Chemical Bonding Descriptors
(2021-07-23)
La presente tesis está dividida en dos bloques. El primer bloque se centra en una de las propiedadesafectadas por el error de deslocalización, la aromaticidad, presente en algunas aproximaciones delfuncional de la densidad. ...
Structure and Function in Single-Chain Nanoparticles
(2021-11-05)
Esta tesis profundiza en la comprensión de las nanopartículas poliméricas unimoleculares (SCNPs, por sus siglas en inglés) como nano-objetos blandos complejos con aplicaciones potenciales en varios campos, especialmente ...
Disentangling Component Dynamics in an All-Polymer Nanocomposite Based on Single-Chain Nanoparticles by Quasielastic Neutron Scattering
(American Chemical Society, 2022-02)
[EN] We have investigated an all-polymer nanocomposite (NC) consisting of single-chain nanoparticles (SCNPs) immersed in a matrix of linear chains of their precursors (25/75% composition in weight). The SCNPs were previously ...
Metal–Polymer Heterojunction in Colloidal-Phase Plasmonic Catalysis
(American Chemical Society, 2022-03-03)
[EN] Plasmonic catalysis in the colloidal phase requires robust surface ligands that prevent particles from aggregation in adverse chemical environments and allow carrier flow from reagents to nanoparticles. This work ...
Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes
(Wiley, 2022-09-05)
[EN] An unprecedented quantum tunneling effect has been observed in catalytic Si-H bond activations at room temperature. The cationic hydrido-silyl-iridium(III) complex, {Ir[SiMe(o-C6H4SMe)(2)](H)(PPh3)(THF)}[BAr4F], has ...
Ru-Catalyzed C-H Hydroxylation of Tyrosine-Containing Di- and Tripeptides toward the Assembly of L-DOPA Derivatives
(Wiley, 2022-06-21)
[EN] The development of catalytic tools for the late-stage modification of amino acids within a peptide framework is a challenging task of capital importance. Herein, we report a Ru-catalyzed C(sp(2))-H hydroxylation of a ...
Computational study of statically confined electron systems by means of quantum chemical and machine learning techniques
(2022-10-05)
Once the state of the art concerning Wigner molecules, Hooke atoms and some machine learningtechniques has been described, in this section the main goals of the present work will be provided. Weshall now list the mains ...
Combined DFT and MD Simulation Protocol to Characterize Self-Healing Properties in Disulfide-Containing Materials: Polyurethanes and Polymethacrylates as Case Studies
(Frontiers Media, 2022)
[EN] The introduction of dynamic bonds in polymeric materials facilitates the emergence of new functionalities, such as self-healing capacity. Understanding the role of the molecular structure in the efficiency of the ...