Simulating the structural phase transitions of metal-organic frameworks (MOFs) with control over the volume of nanocrystallites. Flexible metal-organic frameworks (MOFs) can undergo structural transitions with significant pore volume changes upon guest adsorption or other external triggers while maintaining their porosity. In computational studies of this breathing behavior, molecular dynamics (MD) simulations within periodic boundary conditions (PBCs) are commonly performed.
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Chemistry Article
Metallocene Anions: From Electrochemical Curiosities to Isolable Complexes. The vast majority of 3d metallocenes contain metal centres in formal +II or +III oxidation states. Here we review progress in metallocene anion chemistry, with the metal centre in a formal +I oxidation state, focusing on low temperature electrochemical studies and synthetically isolated d-block examples.
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Spin–orbital liquid state and liquid–gas metamagnetic transition on a pyrochlore lattice. Chemists discover a new quantum state similar to water that does not freeze.
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A Novel Family of Cage-like (CuLi, CuNa, CuK)-phenylsilsesquioxane Complexes with 8-Hydroxyquinoline Ligands: Synthesis, Structure, and Catalytic Activity. Nanosized silsesquioxane [RSiO1.5]n units bridge a gap between organics and inorganics with their pure inorganic Si-O-Si main chain, surrounded by various organic substituents. Silsesquioxanes are often regarded as unique molecular models of silica, both for investigations into surface phenomena and heterogeneous catalysis.
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Liquid metal for high-entropy alloy nanoparticles synthesis (HEA-NPs) shows great potential as functional materials. However, thus far, the realized high-entropy alloys have been restricted to palettes of similar elements, which greatly hinders the material design, property optimization and mechanistic exploration for different applications.
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Three-dimensional covalent organic frameworks with pto and mhq-z topologies based on Tri- and tetratopic linkers. Three-dimensional (3D) covalent organic frameworks (COFs) possess higher surface areas, more abundant pore channels, and lower density compared to their two-dimensional counterparts which makes the development of 3D COFs interesting from a fundamental and practical point of view.
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