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Jahn-Teller and pseudo-Jahn-Teller effects on the vibronic structure of the photoionized spectrum of cyanopropyne.
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October 2024
Department of Chemical Science, Indian Institute of Science Education and Research Kolkata, Mohanpur 741246, India.
Nonadiabatic quantum dynamics are carried out to illustrate the photoionized spectrum of the cyanopropyne (CH3-C≡C-C≡N) as reported in recent experimental measurements [Lamarre et al., J. Mol.
View Article and Find Full Text PDFSupport electron inductive effect of Pd-Mn/Ni foam catalyst for robust electrocatalytic hydrodechlorination.
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March 2025
State Key Laboratory of Heavy Oil Processing, China University of Petroleum (East China), Qingdao 266580, China. Electronic address:
Structural regulation of Pd-based electrocatalytic hydrodechlorination (EHDC) catalyst for constructing high-efficient cathode materials with low noble metal content and high atom utilization is crucial but still challenging. Herein, a support electron inductive effect of Pd-Mn/Ni foam catalyst was proposed via in-situ Mn doping to optimize the electronic structure of the Ni foam (NF), which can inductive regulation of Pd for improving the EHDC performance. The mass activity and current efficiency of Pd-Mn/NF catalyst are 2.
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Phys Chem Chem Phys
May 2024
National & Local Joint Engineering Research Center for Applied Technology of Hybrid Nanomaterials, Henan University, Kaifeng, 475004, China.
In some metal oxides, an excess electron can give rise to the formation of a small polaron localized on a single site. However, there are still some metal oxides that exhibit the formation of a large polaron. The underlying mechanism behind this phenomenon remains unclear.
View Article and Find Full Text PDFTheoretical study on the effect of torsional deformation on WTe as a cathode material for calcium ion batteries.
J Mol Model
April 2024
Zhengzhou Railway Vocational Technical College, Zhengzhou, 450052, China.
Context: In this study, the electronic structure and diffusion barrier of the Ca-adsorbed WTe system under different torsion angles were calculated based on the first-principles method. The results show that the structure and properties of the pure WTe system and Ca-adsorbed WTe system are affected by torsional deformation. When the torsion angle is 6°, the intrinsic WTe changes from a direct band gap to an indirect band gap.
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Headache
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Department of Anesthesia, Critical Care, and Pain Medicine, Massachusetts General Hospital, Harvard Medical School, Boston, Massachusetts, USA.
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