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New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts
Despite decades of effort, no earth-abundant homogeneous catalysts have been discovered that can selectively oxidize methane to …
PDF Cite DOI ChemRxiv
New Strategies for Direct Methane-to-Methanol Conversion from Active Learning Exploration of 16 Million Catalysts
Probing the mechanism of isonitrile formation by a non-heme iron(II)-dependent oxidase/decarboxylase
The isonitrile moiety is an electron-rich functionality that decorates various bioactive natural products isolated from diverse …
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Probing the mechanism of isonitrile formation by a non-heme iron(II)-dependent oxidase/decarboxylase
Representations and Strategies for Transferable Machine Learning Improve Model Performance in Chemical Discovery
Strategies for machine-learning (ML)-accelerated discovery that are general across material composition spaces are essential, but …
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Representations and Strategies for Transferable Machine Learning Improve Model Performance in Chemical Discovery
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
Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations
Knowledge of the chemical bonding of HfO and HfB ground and low-lying electronic states provides essential insights into a range of …
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Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations
Advancing Discovery in Chemistry with Artificial Intelligence: From Reaction Outcomes to New Materials and Catalysts
Scientists have long benefitted from and contributed to the development of quantitative methods to reveal patterns in …
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Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error
While density functional theory (DFT) is widely applied for its combination of cost and accuracy, corrections (e.g., DFT+U) that …
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Molecular DFT+U: A Transferable, Low-Cost Approach to Eliminate Delocalization Error
Protein Dynamics and Substrate Protonation State Mediate the Catalytic Action of Trans-4-Hydroxy-L-Proline Dehydratase
The enzyme trans-4-Hydroxy-L-proline (Hyp) dehydratase (HypD) is among the most abundant glycyl radical enzymes (GREs) in the healthy …
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Protein Dynamics and Substrate Protonation State Mediate the Catalytic Action of Trans-4-Hydroxy-L-Proline Dehydratase
Molecular basis of C-S bond cleavage in the glycyl radical enzyme isethionate sulfite-lyase
Desulfonation of isethionate by the bacterial glycyl radical enzyme (GRE) isethionate sulfite-lyase (IslA) generates sulfite, a …
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Molecular basis of C-S bond cleavage in the glycyl radical enzyme isethionate sulfite-lyase
Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design
The variability of chemical bonding in open-shell transition-metal complexes not only motivates their study as functional materials and …
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Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design