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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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Remolding and Deconstruction of Industrial Thermosets via Carboxylic Acid-Catalyzed Bifunctional Silyl Ether Exchange
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 …
PDF Cite DOI ChemRxiv
DFT-based Multireference Diagnostics in the Solid State: Application to Metal-organic Frameworks
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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Low-cost machine learning prediction of excited state properties of iridium-centered phosphors
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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Active Learning Exploration of Transition Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores
Effects of MOF Linker Rotation and Functionalization on Methane Uptake and Diffusion
The flexible degrees of freedom in metal–organic frameworks (MOFs) can have significant effects on guest molecule behavior. However, in …
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Effects of MOF Linker Rotation and Functionalization on Methane Uptake and Diffusion
Fluids and Electrolytes under Confinement in Single-Digit Nanopores
Confined fluids and electrolytes in nanopores exhibit rich and surprising physics and chemistry that impact the mass transport and …
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Fluids and Electrolytes under Confinement in Single-Digit Nanopores
Light Emission in 2D Silver Phenylchalcogenolates
Silver phenylselenolate (AgSePh, also known as “mithrene”) and silver phenyltellurolate (AgTePh, also known as …
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Light Emission in 2D Silver Phenylchalcogenolates
Ligand Additivity Relationships Enable Efficient Exploration of Transition Metal Chemical Space
To accelerate the exploration of chemical space, it is necessary to identify the compounds that will provide the most additional …
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Ligand Additivity Relationships Enable Efficient Exploration of Transition Metal Chemical Space
Highly Efficient Bromine Capture and Storage Using N-containing Porous Organic Cages
Highly volatile and toxic bromine (Br2) molecules can be utilized safely in various chemical processes when coupled with efficient …
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Highly Efficient Bromine Capture and Storage Using N-containing Porous Organic Cages
Chemical Design by Artificial Intelligence
Empirical principles and structure–property relations derived from chemical intuition have for centuries driven the design and …
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Chemical Design by Artificial Intelligence