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Synthesis and Ring-opening Metathesis Polymerization of a Strained trans-Silacycloheptene and Single Molecule Mechanics of its Polymer
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1D Hybrid Semiconductor Silver 2,6-Difluorophenylselenolate
Organic–inorganic hybrid materials present new opportunities for creating low-dimensional structures with unique light–matter …
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Emergence of a Proton Exchange-Based Isomerization and Lactonization Mechanism in the Plant Coumarin Synthase COSY
Plants contain rapidly evolving specialized metabolic enzymes to support the synthesis of a myriad of functionally diverse natural …
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Mechanistic Insights Into Substrate Positioning Across Non-heme Fe(II)/Alpha-Ketoglutarate-Dependent Halogenases and Hydroxylases
Non-heme iron halogenases and hydroxylases activate inert C-H bonds to selectively catalyze the functionalization of a diversity of …
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A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery
Approximate density functional theory (DFT) has become indispensable owing to its cost-accuracy trade-off in comparison to more …
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Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models
Virtual high-throughput screening (VHTS) and machine learning (ML) with density functional theory (DFT) suffer from inaccuracies from …
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Remolding and Deconstruction of Industrial Thermosets via Carboxylic Acid-Catalyzed Bifunctional Silyl Ether Exchange
Convenient strategies for the deconstruction and reprocessing of thermosets could improve the circularity of these materials, but most …
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DFT-based Multireference Diagnostics in the Solid State: Application to Metal-organic Frameworks
When a many-body wave function of a system deviates far from a single reference determinant, high-level multireference methods are …
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Low-cost machine learning prediction of excited state properties of iridium-centered phosphors
Prediction of the properties of excited states of photoactive iridium complexes challenges ab initio methods such as time-dependent …
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Active Learning Exploration of Transition Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores
Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting …
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