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A method to estimate the size of single-chain nanoparticles under severe crowding conditions
(Royal Society of Chemistry, 2022-01-05)
[EN] Single-chain nanoparticles (SCNPs) result from the folding of isolated polymer chains via intramolecular interactions. Currently, there is no theory able to rationalize the astonishing conformational behaviour of SCNPs ...
Influence of ice formation on the dynamic and thermodynamic properties of aqueous solutions
(Elsevier, 2022-07-15)
Water dynamics in solutions with biological or non-biological solutes has been intensely studied when both components (solvent and solute) are amorphous. Here, we apply broadband dielectric spectroscopy combined with ...
Effect of the valence state on the band magnetocrystalline anisotropy in two-dimensional rare-earth/noble-metal compounds
(American Physical Society, 2022)
[EN] In intermetallic compounds with zero orbital momentum (L = 0) the magnetic anisotropy and the electronic band structure are interconnected. Here, we investigate this connection in divalent Eu and trivalent Gd intermetallic ...
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 ...
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 ...