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Engineering Three-Dimensional Moire Flat Bands
(American Chemical Society, 2021-09-22)
Twisting two adjacent layers of van der Waals materials with respect to each other can lead to flat two-dimensional electronic bands which enables a wealth of physical phenomena. Here, we generalize this concept of so-called ...
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, ...
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 ...
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 ...