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Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study.
NPJ Comput Mater
January 2025
Computational Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, Kgs. Lyngby, Denmark.
We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3 transition metals. Specifically, we use density functional theory (DFT) with the PBE and PBE+U approximations to calculate the crystal structure, band gaps, and magnetic parameters of 638 monolayers. Based on a comprehensive comparison to experiments we first establish that the inclusion of the U correction worsens the accuracy for the lattice constants.
View Article and Find Full Text PDFSFCalculator: connecting deep generative models and crystallography.
bioRxiv
January 2025
John A. Paulson School of Engineering & Applied Sciences, Harvard University.
Proteins drive biochemical transformations by transitioning through distinct conformational states. Understanding these states is essential for modulating protein function. Although X-ray crystallography has enabled revolutionary advances in protein structure prediction by machine learning, this connection was made at the level of atomic models, not the underlying data.
View Article and Find Full Text PDFCombining Brillouin Light Scattering Spectroscopy and Machine-Learned Interatomic Potentials to Probe Mechanical Properties of Metal-Organic Frameworks.
J Phys Chem Lett
January 2025
Institute of Bioproducts and Paper Technology, Graz University of Technologyy, Inffeldgasse 23, 8010 Graz, Austria.
The mechanical properties of metal-organic frameworks (MOFs) are of high fundamental and practical relevance. A particularly intriguing technique for determining anisotropic elastic tensors is Brillouin scattering, which so far has rarely been used for highly complex materials like MOFs. In the present contribution, we apply this technique to study a newly synthesized MOF-type material, referred to as GUT2.
View Article and Find Full Text PDFA multiplexing method based on multidimensional readout method.
Phys Med Biol
January 2025
Institute of Biomedical Engineering, Shenzhen Bay Laboratory, Guangqiao Load, Shenzhen, 518132, CHINA.
To develop and validate a novel multidimensional readout method that significantly reduces the number of readout channels in PET detectors while maintaining high spatial and energy performance. Approach: We arranged a 3×3×4 SiPM array in multiple dimensions and employed row/column/layer summation with a resistor-based splitting circuit. We then applied denoising methods to enhance the peak-to-valley ratio in the decoding map, ensuring accurate crystal-position determination.
View Article and Find Full Text PDFOral administration of ethanol extract from stems corrects kidney injury and renal anemia in chronic kidney disease.
Front Pharmacol
January 2025
Lab of Hepatopharmacology and Ethnopharmacology, School of Pharmaceutical Sciences, South-Central Minzu University, Wuhan, China.
Background: (Lour.) Merr. is a plant used in traditional Chinese medicine that reduces hepatotoxicity, relieves kidney discomfort, and has anti-inflammatory and antioxidant properties.
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