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Pressure treatment enables white-light emission in Zn-IPA MOF via asymmetrical metal-ligand chelate coordination.

Nat Commun

January 2025

State Key Laboratory of Superhard Materials, Synergetic Extreme Condition High-Pressure Science Center, College of Physics, Jilin University, Changchun, China.

Metal-organic frameworks that feature hybrid fluorescence and phosphorescence offer unique advantages in white-emitting communities based on their multiple emission centers and high exciton utilization. However, it poses a substantial challenge to realize superior white-light emission in single-component metal-organic frameworks without encapsulating varying chromophores or integrating multiple phosphor subunits. Here, we achieve a high-performance white-light emission with photoluminescence quantum yield of 81.

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Mechanistic insight into multiple effects of copper ion on the photoreactivity of dissolved organic matter.

J Hazard Mater

January 2025

Key Laboratory of Industrial Ecology and Environmental Engineering (Ministry of Education), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China.

Sunlight irradiation of dissolved organic matter (DOM) in surface water results in the production of photochemically produced reactive intermediates (PPRIs). This process is inevitably influenced by co-existing metal ions in aquatic environments; However, the underlying mechanism remains unclear. In this study, the effect of co-existing copper ion (Cu) on PPRIs produced by irradiation of DOM was systematically investigated, because Cu is a typical redox transient cation and has strong affinity to DOM.

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Two synchrotron-based studies on 4H-pyran-4-thione, photoelectron spectroscopy and vacuum ultraviolet (VUV) absorption spectra were performed. A highly resolved structure was observed in the photoelectron spectrum (PES), in contrast to an earlier PES study, where little structure was observed. The sequence of ionic states was determined using configuration interaction and coupled cluster methods.

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We present the theory and implementation of a fully variational wave function-density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model as the multiconfigurational self-consistent on-top pair-density functional theory (MC-srPDFT) model. We have previously shown how the multiconfigurational short-range DFT (MC-srDFT) hybrid model can describe many multiconfigurational cases of any spin symmetry and also state-specific calculations on excited states [Hedegård et al.

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Near-infrared (NIR) triplet dyes are the cornerstones of cutting-edge biomedical and material applications. The difficulty in rational development of triplet dyes increases exponentially as the absorption wavelength shifts deeper into the NIR range. Although classical H-/J-typed packing of NIR dyes has the potential to enhance intersystem crossing (ISC) compared with that in single-chromophore dyes, the triplet state quantum yields remain limited in such strategy.

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