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Effects of MOF Linker Rotation and Functionalization on Methane Uptake and Diffusion
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1D Hybrid Semiconductor Silver 2,6-Difluorophenylselenolate
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Low-Cost Machine Learning Prediction of Excited State Properties of Transition Metal Phosphors
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A Database of Ultrastable MOFs Reassembled from Stable Fragments with Machine Learning Models
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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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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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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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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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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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The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts
High-throughput computational catalyst studies are typically carried out using density functional theory (DFT) with a single, …
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The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts