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Discovering Molecular Coordination Environment Trends for Selective Ion Binding to Molecular Complexes Using Machine Learning
The design of ion-selective materials with improved separation efficacy and efficiency is paramount, as current technologies fail to …
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Discovering Molecular Coordination Environment Trends for Selective Ion Binding to Molecular Complexes Using Machine Learning
Why Nonheme Iron Halogenases Do Not Fluorinate C–H Bonds: A Computational Investigation
Selective halogenation is necessary for a range of fine chemical applications, including the development of therapeutic drugs. While …
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Why Nonheme Iron Halogenases Do Not Fluorinate C–H Bonds: A Computational Investigation
Polymer Networks with Cubic, Mixed Pd(II) and Pt(II) M₆L₁₂ Metal–Organic Cage Junctions: Synthesis and Stress Relaxation Behavior
Metal–organic cages/polyhedra (MOCs) are versatile building blocks for advanced polymer networks with properties that synergistically …
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Polymer Networks with Cubic, Mixed Pd(II) and Pt(II) M₆L₁₂ Metal–Organic Cage Junctions: Synthesis and Stress Relaxation Behavior
Gas-Phase and Solid-State Electronic Structure Analysis and DFT Benchmarking of HfCO
Ab initio multi-reference configuration interaction (MRCI) and coupled cluster singles doubles and perturbative triples [CCSD(T)] …
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Gas-Phase and Solid-State Electronic Structure Analysis and DFT Benchmarking of HfCO
Metal Identity Effects in the Fracture Behavior of Coordinatively Crosslinked Elastomers
Polymers comprising polybutadiene backbones with 2,6-bis(1′-methyl-benzimidazolyl)pyridine (MeBip) sidechains were crosslinked by …
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Metal Identity Effects in the Fracture Behavior of Coordinatively Crosslinked Elastomers
Systematic Investigation of Silicon Substitution on Single Macromolecule Mechanics
Four unsaturated poly(carbooligosilane)s (P1–P4) were prepared via acyclic diene metathesis polycondensation of new oligosilane diene …
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Systematic Investigation of Silicon Substitution on Single Macromolecule Mechanics
Tailoring Dynamic Hydrogels by Controlling Associative Exchange Rates
Dithioalkylidenes are a newly developed class of conjugate acceptors that undergo thiol exchange via an associative mechanism, enabling …
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Tailoring Dynamic Hydrogels by Controlling Associative Exchange Rates
Reversible O–O Bond Scission and O₂ Evolution at MOF-supported Tetramanganese Clusters
The scission of the O–O bond in O2 and the formation of O–O bonds during the evolution of O2 in photosynthesis are the engines of …
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Reversible O–O Bond Scission and O₂ Evolution at MOF-supported Tetramanganese Clusters
Unraveling Polymer–Ion Interactions in Electrochromic Polymers for their Implementation in Organic Electrochemical Synaptic Devices
Owing to low-power, fast and highly adaptive operability, as well as scalability, electrochemical random-access memory (ECRAM) …
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Unraveling Polymer–Ion Interactions in Electrochromic Polymers for their Implementation in Organic Electrochemical Synaptic Devices
Assessing the Performance of Approximate Density Functional Theory on 95 Experimentally Characterized Fe(II) Spin Crossover Complexes
Spin crossover (SCO) complexes, which exhibit changes in spin state in response to external stimuli, have applications in molecular …
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Assessing the Performance of Approximate Density Functional Theory on 95 Experimentally Characterized Fe(II) Spin Crossover Complexes