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Understanding the Curvature Effect on the Structure and Bonding of MoC Nanoparticles on Carbon Supports.
ACS Appl Mater Interfaces
January 2025
Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1-11, Barcelona 08028, Spain.
The interaction between molybdenum carbide (MoC) nanoparticles and both flat and curved graphene surfaces, serving as models for carbon nanotubes, was investigated by means of density functional theory. A variety of MoC nanoparticles with different sizes and stoichiometries have been used to explore different adsorption sites and modes across models with different curvature degrees. On flat graphene, off-stoichiometric MoC featuring more low-coordinated Mo atoms exhibits stronger interaction and increased electron transfers from the carbide to the carbon substrate.
View Article and Find Full Text PDFDFT study of GaAs quantum dot and 5CB liquid crystal molecule interaction.
J Mol Graph Model
January 2025
Institute of Chemical Physics after A.B. Nalbandyan of NAS RA, 5/2 P. Sevak St., Yerevan, 0014, Armenia.
Liquid crystals (LC) are widely used in various optical devices due to their birefringence, dielectric anisotropy, and responsive behavior to external fields. Enhancing the properties of existing LCs through doping with nanoparticles, including semiconductor quantum dots, offers a promising route for improving their performance. Among various nanoparticles, QDs stand out for their high charge mobility, sensitivity in the near-infrared spectral region, and cost-effectiveness.
View Article and Find Full Text PDFNanoscale Structure and Interfacial Electrochemical Reactivity of Moiré-Engineered Atomic Layers.
Acc Chem Res
January 2025
Department of Chemistry, University of California, Berkeley, California 94720, United States.
ConspectusThe electronic properties of atomically thin van der Waals (vdW) materials can be precisely manipulated by vertically stacking them with a controlled offset (for example, a rotational offset─i.e., twist─between the layers, or a small difference in lattice constant) to generate moiré superlattices.
View Article and Find Full Text PDFIdentification of dissipation pathways for pharmaceuticals in soils - a modelling approach.
Environ Sci Process Impacts
January 2025
Eberhard Karls University of Tübingen, Department of Geosciences, Schnarrenbergstraße 94-96, 72076 Tübingen, Germany.
Concentrations of pollutants like pharmaceuticals in soils typically decrease over time, though it often remains unclear whether this dissipation is caused by the transformation of the pollutant or a decreasing extractability. We developed a mathematical model that (1) explores the plausibility of different dissipation pathways, and (2) allows the quantification of concentration differences between aqueous soil extracts and soil solution. The model considers soil particles as uniform spheres, kinetic sorption towards an equilibrium (Freundlich model), and two dissipation pathways, irreversible transformation and mineralization (following 1 order kinetics) as well as the formation of non-extractable residues intraparticle diffusion.
View Article and Find Full Text PDFDistance and Orientation Dependence of Triplet-Triplet Energy Transfer Couplings Based on Nonorthogonal Multireference Wave Functions.
J Phys Chem A
January 2025
Department of Chemistry, University of Louisville, Louisville, Kentucky 40292, United States.
Triplet-triplet energy transfer (TEnT) is of particular interest in various photochemical, photobiological, and energy science processes. It involves the exchange of spin and energy of electrons between two molecular fragments. Here, quasi-diabatic self-consistent field solutions were used to obtain the diabatic states involved in TEnT.
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