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Capturing the Elusive Curve-Crossing in Low-Lying States of Butadiene with Dressed TDDFT.
J Phys Chem Lett
January 2025
Department of Physics, Rutgers University, Newark 07102, New Jersey, United States.
A striking example of the need to accurately capture states of double-excitation character in molecules is seen in predicting photoinduced dynamics in small polyenes. Due to the coupling of electronic and nuclear motions, the dark 2Ag state, known to have double-excitation character, can be reached after an initial photoexcitation to the bright 1Bu state via crossings of their potential energy surfaces. However, the shapes of the surfaces are so poorly captured by most electronic structure methods, that the crossing is missed or substantially mis-located.
View Article and Find Full Text PDFInvestigation of the Effect of Sb Ion on the Spectroscopic Properties of Eu-Doped YVO Nanosized Materials.
Inorg Chem
January 2025
Institute of Low Temperature and Structure Research, PAS, Okolna 2, 50-422 Wroclaw, Poland.
This paper discusses the origin of emission quenching in yttrium orthovanadate codoped with Eu and Sb ions. Highly crystalline yttrium orthovanadate nanoparticles with chemical composition YEuSbVO ( = 0-5.4 mol %, = 0-2.
View Article and Find Full Text PDFFine-scale landscape heterogeneity drives microbial community structure at Robinson Ridge, East Antarctica.
Sci Total Environ
January 2025
School of Biotechnology and Biomolecular Sciences, UNSW Sydney, Australia; Evolution and Ecology Research Centre, UNSW Sydney, Australia. Electronic address:
Life at Robinson Ridge, located in the Windmill Islands region of East Antarctica, is susceptible to a changing climate. At this site, responses of the vegetation communities and moss-beds have been well researched, but corresponding information for microbial counterparts is still lacking. To bridge this knowledge gap, we established baseline data for monitoring the environmental drivers shaping the soil microbial community on the local 'hillslope' scale.
View Article and Find Full Text PDFAn efficient all-visible light-activated photoswitch based on diarylethenes and CdS quantum dots.
Chem Sci
December 2024
School of Precision Instrument and Opto-Electronics Engineering, Tianjin University Tianjin 300072 China
All-visible light-activated diarylethene (DAE) photoswitches are highly attractive for applications in smart photoresponsive materials. The photocyclization of DAE the low-lying excited triplet state through triplet energy transfer (TET) from a sensitizer has been proven to be an effective approach for the realization of this scheme. However, the TET process is sensitive to oxygen and typically requires more than one sensitizer per photoswitch to facilitate sensitized photocyclization.
View Article and Find Full Text PDFSeasonal dynamics of groundwater discharge: Unveiling the complex control over reservoir greenhouse gas emissions.
Water Res
February 2025
Key Laboratory Carbon Source and Sink-China of Ecosystem Meteorological Administration (ECSS-CMA)/School of Hydrology and Water Resources, Nanjing University of Information Science and Technology, Nanjing, China. Electronic address:
The pronounced topographical differences, giving rise to numerous water bodies, also endow these formations with substantial hydraulic gradients, leading to pronounced groundwater discharge within their low-lying, natural reservoir settings. However, the dynamics of groundwater discharge in reservoirs and their impact on greenhouse gas (GHG) production and emission under different conditions remain unclear. This study focuses on a reservoir in southeastern China, where we conducted seasonal field observations alongside microcosm incubation experiments to elucidate the relationship between greenhouse gas emissions and groundwater discharge.
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