We report here ab initio calculated electronic transition dipole moments for the sodium dimer ion pair states of (1)Σg (+) symmetry. They vary strongly as a function of internuclear distance because of the effect of the Na(+) + Na(-) ion pair potential, which also causes the formation of additional wells and shoulders in the molecular potential energy curves. We also present a computational study of the transition dipole moment matrix elements and lifetimes for these ion-pair states.
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http://dx.doi.org/10.1063/1.4929925 | DOI Listing |
J Phys Chem Lett
December 2024
State Key Laboratory of Organic Electronics and Information Displays, Institute of Advanced Materials (IAM), Nanjing University of Posts & Telecommunications, 9 Wenyuan Road, Nanjing 210023, P. R. China.
Circularly polarized multiple-resonance thermally activated delayed fluorescence (CP-MR-TADF) materials have received widespread attention in recent years, but it remains a formidable challenge to design high-performance CP-MR-TADF emitters concurrently exhibiting high quantum efficiency, narrowband emission, and high dissymmetry factor (). Here, we perform an in-depth theoretical investigation on the CP-MR-TADF materials based on [2.2] paracyclophane (pCp) derivatives.
View Article and Find Full Text PDFBiochem Biophys Res Commun
December 2024
Universidad Nacional de Córdoba, Facultad de Ciencias Exactas, Físicas y Naturales, Departamento de Química, Cátedra de Química Biológica, Córdoba, Argentina; CONICET, Instituto de Investigaciones Biológicas y Tecnológicas (IIByT). Córdoba, Argentina. Electronic address:
Monoterpenes (MTs), the major constituents of plant essential oils, cover a broad spectrum of biological activities through their interaction with biomembranes. MTs are highly hydrophobic substances with a net electrical dipole, but are not clearly amphipathic. As a result, they aggregate at increasing concentrations in aqueous media, and in membrane environments their behavior changes from dynamics modulators to disruptors.
View Article and Find Full Text PDFNanomaterials (Basel)
December 2024
Department of Chemistry and Chemical Engineering, Taiyuan Institute of Technology, Taiyuan 030008, China.
Cisplatin-based platinum compounds are important clinical chemotherapeutic agents that participate in most tumor chemotherapy regimens. Through density-functional theory calculations, the formation and stability of the inorganic oxide carrier, the mechanisms of the hydrolysis reaction of the activated platinum compound, and its binding mechanism with DNA bases can be studied. The higher the oxidation state of Pt (II to IV), the more electrons transfer from the magnesia-gold composite material to the platinum compound.
View Article and Find Full Text PDFACS Nano
December 2024
Department of Materials Science and Engineering, Technion - Israel Institute of Technology, Haifa 32000, Israel.
Collective optical properties can emerge from an ordered ensemble of emitters due to interactions between the individual units. Superlattices of halide perovskite nanocrystals exhibit collective light emission, influenced by dipole-dipole interactions between simultaneously excited nanocrystals. This coupling changes both the emission energy and rate compared to the emission of uncoupled nanocrystals.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
ITAMP, Center for Astrophysics | Harvard & Smithsonian, 60 Garden Street, Cambridge, Massachusetts 02138, USA.
We make absolute frequency measurements of Cs Rydberg transitions, |6S_{1/2},F=3⟩→|nS_{1/2}(n=23-90)⟩ and |nD_{3/2,5/2}(n=21-90)⟩, with an accuracy of less than 72 kHz. The quantum defect parameters for the measured Rydberg series are the most precise obtained to date. The quantum defect series is terminated at δ_{4}, showing that prior fits requiring higher order quantum defects reflect uncertainties in the observations.
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