The Ullmann reaction of bromobenzene, the simplest coupling reagent, to form biphenyl on a Cu surface proceeds via a highly mobile organometallic intermediate in which two phenyl groups extract and bind a single surface Cu atom.
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Photocatalytic asymmetric C-C coupling for CO reduction on dynamically reconstructed Ru-O/Ru-O sites.
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Department of Chemical and Petroleum Engineering, University of Calgary, 2500 University Drive, NW, Calgary, AB, Canada.
Solar-driven CO reduction to value-added C chemicals is thermodynamically challenging due to multiple complicated steps. The design of active sites and structures for photocatalysts is necessary to improve solar energy efficiency. In this work, atomically dispersed Ru-O sites in RuInO are constructed by interior lattice anchoring of Ru.
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Shenzhen Grubbs Institute, Department of Chemistry, Guangdong Provincial Key Laboratory of Catalysis, Southern University of Science and Technology Shenzhen 518055 China
Distortion can play crucial roles in influencing structures and properties, as well as enhancing reactivity or selectivity in many chemical and biological systems. The distortion/interaction or activation-strain model is a popular and powerful method for deciphering the origins of activation energies, in which distortion and interaction energies dictate an activation energy. However, decomposition of local distortion energy at the atomic scale remains less clear and straightforward.
View Article and Find Full Text PDFInsights into the structural complexity and local disorder of crystalline AsTe from semi-automated first-principles modelling.
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Institut de Recherche sur les Céramiques (IRCER), UMR CNRS 7315-Université de Limoges, France.
A semi-automated workflow relying on atomic-scale modelling is introduced to explore and understand the yet-unsolved structure of the crystalline AsTe material, recently obtained from crystallization of the parent AsTe glass, which shows promising properties for thermoelectric applications. The seemingly complex crystal structure of AsTe is investigated with density functional theory, from the stand point of As/Te disorder, in a structural template derived from elemental-Te (Te), following experimental findings from combined X-ray total scattering and diffraction. Our workflow includes a combinatorial structure generation step followed by successive structure selection and relaxation steps with progressively-increasing accuracy levels and a multi-criterion evaluation procedure.
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Sci Adv
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Department of Nuclear Engineering, University of Tennessee, Knoxville, TN 37996, USA.
Metastable phases can exist within local minima in the potential energy landscape when they are kinetically "trapped" by various processing routes, such as thermal treatment, grain size reduction, chemical doping, interfacial stress, or irradiation. Despite the importance of metastable materials for many technological applications, little is known about the underlying structural mechanisms of the stabilization process and atomic-scale nature of the resulting defective metastable phase. Investigating ion-irradiated and nanocrystalline zirconia with neutron total scattering experiments, we show that metastable tetragonal ZrO consists of an underlying structure of ferroelastic, orthorhombic nanoscale domains stabilized by a network of domain walls.
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Department of Physics, Polytechnic University of Catalonia-Barcelona Tech, B4-B5 Northern Campus UPC, Barcelona, 08034, Catalonia, Spain. Electronic address:
The guanine exchange factor SOS1 plays a pivotal role in the positive feedback regulation of the KRAS signaling pathway. Recently, the regulation of KRAS-SOS1 interactions and KRAS downstream effector proteins has emerged as a key focus in the development of therapies targeting KRAS-driven cancers. However, the detailed dynamic mechanisms underlying SOS1-catalyzed GDP extraction and the impact of KRAS mutations remain largely unexplored.
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