Excited states of dicyanovinyl-substituted oligothiophenes are studied using many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation. By varying the number of oligomer repeat units, we investigate the effects of resonant-antiresonant transition coupling, dynamical screening, and molecular conformations on calculated excitations. We find that the full dynamically screened Bethe-Salpeter equation yields absorption and emission energies in good agreement with experimental data. The effect of resonant-antiresonant coupling on the first singlet π → π* excitation monotonically decreases with increasing size of the molecule, while dynamical screening effects uniformly lower the excitation energies.
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RSC Adv
January 2025
Programa de Pós-Graduação em Ciência e Engenharia de Materiais, Universidade Federal Rural do Semi-Árido (UFERSA) CEP 59625-900 Mossoró RN Brazil
Chalcones demonstrate significant absorption in the near ultraviolet-visible spectrum, making them valuable for applications such as solar cells, light-emitting diodes, and nonlinear optics. This study investigates four dibenzalacetone derivatives (DBAd), DBA, DBC, DEP, and DMA, examining the impact of electron-donating and electron-withdrawing groups and conjugation elongation on their electronic structure in solvents of varying polarities. Using the Polarizable Continuum Model (PCM) and time-dependent density functional theory (TD-DFT), we characterized the excited states of these compounds.
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January 2025
Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
Inelastic photoelectron scattering (IPES) by gas molecules, a critical phenomenon observed in ambient pressure X-ray photoelectron spectroscopy (APXPS), complicates spectral interpretation due to kinetic energy loss in the primary spectrum and the appearance of additional features at higher binding energies. In this study, we systematically investigate IPES in various gas environments using APXPS, providing detailed insights into interactions between photoelectrons emitted from solid surfaces and surrounding gas molecules. Core-level XPS spectra of Au, Ag, Zn, and Cu metals were recorded over a wide kinetic energy range in the presence of CO, N, Ar, and H gases, demonstrating the universal nature of IPES across different systems.
View Article and Find Full Text PDFCogn Neurodyn
December 2025
Department of Computer Science and Engineering, Sathyabama Institute of Science and Technology, Chennai, TamilNadu India.
Emotion recognition plays a crucial role in brain-computer interfaces (BCI) which helps to identify and classify human emotions as positive, negative, and neutral. Emotion analysis in BCI maintains a substantial perspective in distinct fields such as healthcare, education, gaming, and human-computer interaction. In healthcare, emotion analysis based on electroencephalography (EEG) signals is deployed to provide personalized support for patients with autism or mood disorders.
View Article and Find Full Text PDFCogn Neurodyn
December 2025
CIPCE, School of Electrical and Computer Engineering, College of Engineering, University of Tehran, North Kargar Ave., Tehran, Iran.
The term "neuroenhancement" describes the enhancement of cognitive function associated with deficiencies resulting from a specific condition. Nevertheless, there is currently no agreed-upon definition for the term "neuroenhancement", and its meaning can change based on the specific research being discussed. As humans, our continual pursuit of expanding our capabilities, encompassing both cognitive and motor skills, has led us to explore various tools.
View Article and Find Full Text PDFSmall
January 2025
Guangxi Key Laboratory of Optical and Electronic Materials and Devices, Guangxi Colleges and Universities Key Laboratory of Natural and Biomedical Polymer Materials, College of Materials Science and Engineering, Guilin University of Technology, No.12 Jian'gan Rd., Qixing District, Guilin, 541004, China.
Nonconventional Luminescent Materials (NLMs) with distinctive optical properties are garnering significant attention. A key challenge in their practical application lies in precisely controlling their emission behavior, particularly achieving excitation wavelength-independent emission, which is paramount for accurate chemical sensing. In this study, NLMs (Y1, Y2, Y3, and Y4) are synthesized via a click reaction, and it is found that excitation wavelength-dependent emission correlates with molecular cluster formation.
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