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  1. Free, publicly-accessible full text available September 1, 2024
  2. Abstract The interaction between strong correlation and Berry curvature is an open territory of in the field of quantum materials. Here we report large anomalous Hall conductivity in a Kondo lattice ferromagnet USbTe which is dominated by intrinsic Berry curvature at low temperatures. However, the Berry curvature induced anomalous Hall effect does not follow the scaling relation derived from Fermi liquid theory. The onset of the Berry curvature contribution coincides with the Kondo coherent temperature. Combined with ARPES measurement and DMFT calculations, this strongly indicates that Berry curvature is hosted by the flat bands induced by Kondo hybridization at the Fermi level. Our results demonstrate that the Kondo coherence of the flat bands has a dramatic influence on the low temperature physical properties associated with the Berry curvature, calling for new theories of scaling relations of anomalous Hall effect to account for the interaction between strong correlation and Berry curvature. 
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    Free, publicly-accessible full text available December 1, 2024
  3. Free, publicly-accessible full text available July 1, 2024
  4. Free, publicly-accessible full text available May 1, 2024
  5. Abstract

    In recent years, substantial progress has been made in the modeling of organic solids. Computer simulation has been increasingly shaping the area of new organic materials by design. It is possible to discover new organic crystals by computational structure prediction, based on the combination of powerful exploratory algorithms and accurate energy modeling. In this review, we begin with several key early concepts in describing crystal packing, and then introduce the recent state-of-the-art computational techniques for organic crystal structure prediction. Perspectives on the remaining technical challenges, functional materials screening and software development are also discussed in the end. It is reasonable to expect that, in the near future, accurate predictive computational modeling can be accomplished within a time frame that is appreciably shorter than that needed for the laboratory synthesis and characterization.

    Graphical abstract

     
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  6. Project-based learning (PjBL) has been increasingly adopted in computer science courses to improve students’ engagement and learning outcomes. Although a computer networks course is in great need of a PjBL course module, no such module is available due to the huge gap between PjBL’s design requirements and the current structure and content of the course. This paper introduces a novel PjBL module for a computer networks course, which challenges the students with a real world problem of developing the communication system for a smart lock. Following the PjBL design principles, we devise several scaffolding activities and assignments, which can be integrated into a semester-long computer networks course. We test ran the PjBL module in both undergraduate- and graduate-level computer networks courses. Our preliminary evaluation results show that the proposed PjBL module is well received by the students and helps improve their learning outcomes. 
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  7. Abstract In this work, we employ density functional theory simulations to investigate possible spin polarization of CeO 2 -(111) surface and its impact on the interactions between a ceria support and Pt nanoparticles. With a Gaussian type orbital basis, our simulations suggest that the CeO 2 -(111) surface exhibits a robust surface spin polarization due to the internal charge transfer between atomic Ce and O layers. In turn, it can lower the surface oxygen vacancy formation energy and enhance the oxide reducibility. We show that the inclusion of spin polarization can significantly reduce the major activation barrier in the proposed reaction pathway of CO oxidation on ceria-supported Pt nanoparticles. For metal-support interactions, surface spin polarization enhances the bonding between Pt nanoparticles and ceria surface oxygen, while CO adsorption on Pt nanoparticles weakens the interfacial interaction regardless of spin polarization. However, the stable surface spin polarization can only be found in the simulations based on the Gaussian type orbital basis. Given the potential importance in the design of future high-performance catalysts, our present study suggests a pressing need to examine the surface ferromagnetism of transition metal oxides in both experiment and theory. 
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