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Computational exploration of codoped Fe and Ru single-atom catalysts for the oxygen reduction reaction
The oxygen reduction reaction (ORR) is essential in a range of energy conversion and storage technologies, including fuel cells and …
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Computational exploration of codoped Fe and Ru single-atom catalysts for the oxygen reduction reaction
CoRE MOF DB: A curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening
We present an updated version of the Computation-Ready, Experimental (CoRE) Metal-Organic Framework (MOF) database, which includes a …
PDF Cite DOI ChemRxiv
CoRE MOF DB: A curated experimental metal-organic framework database with machine-learned properties for integrated material-process screening
Data-driven discovery of water-stable metal-organic frameworks with high water uptake capacity
Metal-organic frameworks (MOFs) are promising candidate materials for applications that would benefit from precise chemical patterning, …
ChemRxiv
Incorporating anionic ligands in chemical space exploration with new ligand additivity relationships
Chemical space exploration motivates the development of data-driven models that bypass explicit computation or experiment. …
ChemRxiv
Optimal transport for generating transition states in chemical reactions
Transition states (TSs) are transient structures that are key to understanding reaction mechanisms and designing catalysts but …
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Optimal transport for generating transition states in chemical reactions
Blueprints for the Geometric Control of N-Heterocyclic Carbene–Carbodiimide Isomers
Rational control of the 3D presentation of atoms—stereochemistry—lies at the heart of synthetic organic and materials chemistries. …
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Assessing UFF and DFT-Tuned Force Fields for Predicting Experimental Isotherms of MOFs
Metal–organic frameworks (MOFs) are promising materials for gas storage and separation applications due to their high tunability and …
PDF Cite DOI ChemRxiv
Assessing UFF and DFT-Tuned Force Fields for Predicting Experimental Isotherms of MOFs
Using experimental data in computationally guided rational design of inorganic materials with machine learning
While the impact of machine learning (ML) has been felt everywhere, its effect has been most transformative where large, high-quality …
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Using experimental data in computationally guided rational design of inorganic materials with machine learning
Fontimonas thermophila Alkane Monooxygenase (FtAlkB) Is an Alkyl Fluoride Dehalogenase
Purified alkane monooxygenase (AlkB) from Fontimonas thermophila (FtAlkB) catalyzes the defluorination of 1-fluorooctane, producing …
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Fontimonas thermophila Alkane Monooxygenase (FtAlkB) Is an Alkyl Fluoride Dehalogenase
Enabling Selective Mechanochemical Scission of Network Crosslinks by Exchanging Single Carbon Atoms for Silicon
The tearing of a polymer network arises from mechanochemically coupled bond-breaking events in the backbone of a polymer chain. An …
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Enabling Selective Mechanochemical Scission of Network Crosslinks by Exchanging Single Carbon Atoms for Silicon