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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, …
PDF Cite DOI ChemRxiv
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
Biochemical and crystallographic investigations into isonitrile formation by a nonheme iron-dependent oxidase/decarboxylase
The isonitrile moiety is found in marine sponges and some microbes, where it plays a role in processes such as virulence and metal …
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Biochemical and crystallographic investigations into isonitrile formation by a nonheme iron-dependent oxidase/decarboxylase
Computational Discovery of Transition-Metal Complexes: From High-throughput Screening to Machine Learning
Transition-metal complexes are attractive targets for the design of catalysts and functional materials. The behavior of the …
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Computational Discovery of Transition-Metal Complexes: From High-throughput Screening to Machine Learning