We have studied the energy dependence of the electron-phonon coupling strength on Bi(100). A fit of the temperature-dependent surface state linewidth results in a change of the coupling parameter lambda from 0.20+/-0.02 to 0.72+/-0.05 as the binding energy of the surface state increases from 70 to 330 meV. This result cannot be reconciled with the usual interpretation of lambda as the electron-phonon mass enhancement parameter at the Fermi energy. We suggest that this behavior is mainly caused by the strong energy dependence of the bulk density of states in this region.
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http://dx.doi.org/10.1103/PhysRevLett.91.127601 | DOI Listing |
J Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, The University of Arizona, Tucson, Arizona 85721-0041, United States.
Accurately calculating the diradical character () of molecular systems remains a significant challenge due to the scarcity of experimental data and the inherent multireference nature of the electronic structure. In this study, various quantum mechanical approaches, including broken symmetry density functional theory (BS-DFT), spin-flip time-dependent density functional theory (SF-TDDFT), mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT), complete active space self-consistent field (CASSCF), complete active space second-order perturbation theory (CASPT2), and multiconfigurational pair-density functional theory (MCPDFT), are employed to compute the singlet-triplet energy gaps () and values in Thiele, Chichibabin, and Müller analogous diradicals. By systematically comparing the results from these computational methods, we identify optimally tuned long-range corrected functional CAM-B3LYP in the BS-DFT framework as a most efficient method for accurately and affordably predicting both and values.
View Article and Find Full Text PDFPLoS One
January 2025
College of life Sciences, Sichuan Normal University, Chengdu, Sichuan, China.
Poly-gamma-glutamic acid (γ-PGA) is mainly synthesized by glutamate-dependent strains in the manufacturing industry. Therefore, understanding glutamate-dependent mechanisms is imperative. In this study, we first systematically analyzed the response of Bacillus subtilis SCP017-03 to glutamate addition by comparing transcriptomics and proteomics.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520, United States.
Hydrogen atom transfer (HAT) reactions and their kinetic barriers Δ are important in organic and inorganic chemistry. This study examines factors that influence Δ, reporting the kinetics and thermodynamics of HAT from various ruthenium bis(acetylacetonate) pyridine-imidazole complexes to nitroxyl radicals. Across these 36 reactions, the Δ and Δ can be independently varied, with different sets of Ru complexes primarily tuning either their ps or their °s.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
College of Physics Science and Technology, Yangzhou University, Yangzhou 225009, China.
Developing high-performance solar cells is a practical way to improve clean energy conversion efficiency. However, the performance of solar cells faces challenges such as fast carrier combination, poor stability, and limited solar light harvesting. Herein, we propose a strategy by decorating periodic holes in two-dimensional (2D) porous carbon-nitrogen (CN) materials with a zero-dimensional (0D) semiconducting (ZnO) cluster.
View Article and Find Full Text PDFWater Sci Technol
January 2025
The Institute of Applied Research, The Galilee Society, Shefa-Amr 2020000, Israel; Agrobics Ltd, Shefa-Amr 2020000, Israel; Prof. Ephraim Katzir Department of Biotechnology Engineering, Braude College of Engineering, Karmiel 2161002, Israel.
The advanced anaerobic technology (AAT), developed based on an immobilized high-rate anaerobic reactor, was applied as a pretreatment of municipal wastewater (WW) at Karmiel's treatment plant in Israel. The demonstration-scale AAT (21 m) system was operated at a flow rate of 100 mday municipal WW mixed with olive mill wastewater (OMW) (0.5 mday) to simulate the scenario of illegal discharge of agro-industrial WW.
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