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Modeling predicts facile release of nitrite but not nitric oxide from the thionitrate CHSNO with relevance to nitroglycerin bioactivation.
Sci Rep
December 2024
Department of Chemistry and Biochemistry, Centre for Research in Molecular Modeling (CERMM), Concordia University, 7141 Sherbrooke Street West, Montréal, QC, H4B 1R6, Canada.
Nitroglycerin is a potent vasodilator in clinical use since the late 1800s. It functions as a prodrug that is bioactivated by formation of an enzyme-based thionitrate, E-Cys-NO. This intermediate reportedly decomposes to release NO and NO but their relative yields remain controversial.
View Article and Find Full Text PDFFirst-principles calculations to investigate thermoelectric, thermophysical, and optical properties of RNi₄P₁₂ (R = Sm, Eu) rare-earth metal skutterudites.
Sci Rep
December 2024
Condensed Matter Theory Group, School of Studies in Physics, Jiwaji University, Gwalior, 474 011, India.
This study presents a comprehensive investigation into the intrinsic properties of RNiP (where R = Sm, Eu) filled skutterudite, employing the full-potential linearized augmented plane wave method within density functional theory (DFT) simulations using the WIEN2k framework. Structural, phonon stability, mechanical, electronic, magnetic, transport, thermal, and optical properties are thoroughly explored to provide a holistic understanding of these materials. Initially, the structural stability of SmNiP and EuNiP is rigorously evaluated through ground-state energy calculations obtained from structural optimizations, revealing a preference for a stable ferromagnetic phase over competing antiferromagnetic and non-magnetic phases.
View Article and Find Full Text PDFAtomically engineering interlayer symmetry operations of two-dimensional crystals.
Nat Commun
December 2024
School of Materials Science and Engineering, Peking University, Beijing, 100871, China.
Crystal symmetry, which governs the local atomic coordination and bonding environment, is one of the paramount constituents that intrinsically dictate materials' functionalities. However, engineering crystal symmetry is not straightforward due to the isotropically strong covalent/ionic bonds in crystals. Layered two-dimensional materials offer an ideal platform for crystal engineering because of the ease of interlayer symmetry operations.
View Article and Find Full Text PDFOperando real-space imaging of a structural phase transformation in the high-voltage electrode LiNiMnO.
Nat Commun
December 2024
Department of Materials Science and Engineering, Cornell University, Ithaca, NY, USA.
Discontinuous solid-solid phase transformations play a pivotal role in determining the properties of rechargeable battery electrodes. By leveraging operando Bragg Coherent Diffractive Imaging (BCDI), we investigate the discontinuous phase transformation in LiNiMnO within an operational Li metal coin cell. Throughout Li-intercalation, we directly observe the nucleation and growth of the Li-rich phase within the initially charged Li-poor phase in a 500 nm particle.
View Article and Find Full Text PDFSelf-assembly by anti-repellent structures for programming particles with momentum.
Nat Commun
December 2024
Department of Electronics and Information Convergence Engineering, Kyung Hee University, Yongin-si, Republic of Korea.
Self-assembled configurations are versatile for applications in which liquid-mediated phenomena are employed to ensure that static or mild physical interactions between assembling blocks take advantage of local energy minima. For granular materials, however, a particle's momentum in air leads to random collisions and the formation of disordered phases, eventually producing jammed configurations when densely packed. Therefore, unlike fluidic self-assembly, the self-assembly of dry particles typically lacks programmability based on density and ordering symmetry and has thus been limited in applications.
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