Similar Publications

Natural Densitals.

J Phys Chem Lett

January 2025

Faculty of Chemistry, Department of Physical and Quantum Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland.

The concept of natural densitals (NDs) and their amplitudes is introduced. These quantities provide the spectral decomposition of the cumulant of the two-electron density that, by definition, quantifies the extent of electron correlation. Consequently, they are ideally suited for a rigorous description of electron correlation effects in Coulombic systems.

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The pseudogap phenomena have been a long-standing mystery of the cuprate high-temperature superconductors. The pseudogap in the electron-doped cuprates has been attributed to band folding due to antiferromagnetic (AFM) long-range order or short-range correlation. We performed an angle-resolved photoemission spectroscopy study of the electron-doped cuprates PrLaCeCuO showing spin-glass, disordered AFM behaviors, and superconductivity at low temperatures and, by measurements with fine momentum cuts, found that the gap opens on the unfolded Fermi surface rather than the AFM Brillouin zone boundary.

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High Mobility Emissive Organic Semiconductors for Optoelectronic Devices.

J Am Chem Soc

January 2025

Tianjin Key Laboratory of Molecular Optoelectronic Sciences, Department of Chemistry, School of Science, Tianjin University and Collaborative Innovation Center of Chemical Science and Engineering, Tianjin 300072, China.

High mobility emissive organic semiconductors (HMEOSCs) are a kind of unique semiconducting material that simultaneously integrates high charge carrier mobility and strong emission features, which are not only crucial for overcoming the performance bottlenecks of current organic optoelectronic devices but also important for constructing high-density integrated devices/circuits for potential smart display technologies and electrically pumped organic lasers. However, the development of HMEOSCs is facing great challenges due to the mutually exclusive requirements of molecular structures and packing modes between high charge carrier mobility and strong solid-state emission. Encouragingly, considerable advances on HMEOSCs have been made with continuous efforts, and the successful integration of these two properties within individual organic semiconductors currently presents a promising research direction in organic electronics.

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The methoxy radical, CHO, has long been studied experimentally and theoretically by spectroscopists because it displays a weak Jahn-Teller effect in its electronic ground state, combined with a strong spin-orbit interaction. In this work, we report an extension of the measurement of the pure rotational spectrum of the radical in its vibrational ground state in the submillimeter-wave region (350-860 GHz). CHO was produced by H-abstraction from methanol using F atoms, and its spectrum was probed in absorption using an association of source-frequency modulation and Zeeman modulation spectroscopy.

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Dynamics of hydrogen shift reactions between peroxy radicals.

Phys Chem Chem Phys

January 2025

The Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.

Peroxy radicals are key intermediates in many atmospheric processes. Reactions between such radicals are of particular interest as they can lead to accretion products capable of participating in new particle formation (NPF). These reactions proceed through a tetroxide intermediate, which then decomposes to a complex of two alkoxy radicals and O, with spin conservation dictating that the complex must be formed in the triplet state.

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