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Revealing Multistep Phase Separation in Metal Alloy Nanoparticles with Transmission Electron Microscopy.
ACS Nano
January 2025
Department of Physics, National University of Singapore, Singapore 117551, Singapore.
Phase separation plays a crucial role in many natural and industrial processes, such as the formation of clouds and minerals and the distillation of crude oil. In metals and alloys, phase separation is an important approach often utilized to improve their mechanical strength for use in construction, automobile, and aerospace manufacturing. Despite its importance in many processes, the atomic details of phase separation are largely unknown.
View Article and Find Full Text PDFRotational Excitation Cross Sections for Chloronium Based on a New 5D Interaction Potential with Molecular Hydrogen.
J Phys Chem A
January 2025
Univ Rennes, CNRS, IPR (Institut de Physique de Rennes)─UMR 6251, F-35000 Rennes, France.
Chloronium (HCl) is an important intermediate of Cl-chemistry in space. The accurate knowledge of its collisional properties allows a better interpretation of the corresponding observations in interstellar clouds and, therefore, a better estimation of its abundance in these environments. While the ro-vibrational spectroscopy of HCl is well-known, the studies of its collisional excitation are rather limited and these are available for the interaction with helium atoms only.
View Article and Find Full Text PDFChemical Bonding and Dynamic Structural Fluxionality of a Boron-Based BAl Cluster.
Molecules
December 2024
Department of Chemical and Materials Engineering, Lyuliang University, Lishi 033001, China.
We studied the boron-based composite cluster BAl doped with Al atoms. The global minimum structure of the BAl cluster is a three-layer structure, consisting of three parts: an Al unit, a B ring and an isolated Al atom. Charge calculations analysis shows that the cluster can be expressed as [Al][B][Al], has 6π/6σ double aromaticity and follows the (4+2) Hückel rule.
View Article and Find Full Text PDFTheoretical Investigation of Single-Atom Catalysts for Hydrogen Evolution Reaction Based on Two-Dimensional Tetragonal MoC.
Materials (Basel)
December 2024
School of Chemistry and Chemical Engineering, Northwestern Polytechnical University, Xi'an 710129, China.
Developing highly efficient and cost-competitive electrocatalysts for the hydrogen evolution reaction (HER), which can be applied to hydrogen production by water splitting, is of great significance in the future of the zero-carbon economy. Here, by means of first-principles calculations, we have scrutinized the HER catalytic capacity of single-atom catalysts (SACs) by embedding transition-metal atoms in the C and Mo vacancies of a tetragonal MoC slab, where the transition-metal atoms refer to Ti, V, Cr, Mn, Fe, Co, Ni and Cu. All the MoC-based SACs exhibit excellent electrical conductivity, which is favorable to charge transfer during HER.
View Article and Find Full Text PDFAccurate and fast segmentation of filaments and membranes in micrographs and tomograms with TARDIS.
bioRxiv
December 2024
Simons Machine Learning Center, New York Structural Biology Center, New York, United States.
It is now possible to generate large volumes of high-quality images of biomolecules at near-atomic resolution and in near-native states using cryogenic electron microscopy/electron tomography (Cryo-EM/ET). However, the precise annotation of structures like filaments and membranes remains a major barrier towards applying these methods in high-throughput. To address this, we present TARDIS (ransformer-bsed apid imensionless nstance egmentation), a machine-learning framework for fast and accurate annotation of micrographs and tomograms.
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