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Computational Discovery of Stable Metal-Organic Frameworks for Methane-to-Methanol Catalysis
The challenge of direct partial oxidation of methane to methanol has motivated the targeted search of metal–organic frameworks (MOFs) …
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Computational Discovery of Stable Metal-Organic Frameworks for Methane-to-Methanol Catalysis
Identifying Underexplored and Untapped Regions in the Chemical Space of Transition Metal Complexes
We survey over 230,000 crystallized mononuclear transition metal complexes (TMCs) to identify trends in preferred geometric structure …
PDF Cite DOI ChemRxiv
Identifying Underexplored and Untapped Regions in the Chemical Space of Transition Metal Complexes
SESAMI APP: An Accessible Interface for Surface Area Calculation of Materials from Adsorption Isotherms
Accurate characterization of surface area is critical for understanding a material’s properties and performance. The most widely used …
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SESAMI APP: An Accessible Interface for Surface Area Calculation of Materials from Adsorption Isotherms
Synthesis and Ring-opening Metathesis Polymerization of a Strained trans-Silacycloheptene and Single Molecule Mechanics of its Polymer
The cis- and trans-isomers of a silacycloheptene were selectively synthesized by the alkylation of a silyl dianion, a novel approach to …
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Synthesis and Ring-opening Metathesis Polymerization of a Strained trans-Silacycloheptene and Single Molecule Mechanics of its Polymer
A Database of Ultrastable MOFs Reassembled from Stable Fragments with Machine Learning Models
High-throughput screening of hypothetical metal-organic framework (MOF) databases can uncover new materials, but their stability in …
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A Database of Ultrastable MOFs Reassembled from Stable Fragments with Machine Learning Models
1D Hybrid Semiconductor Silver 2,6-Difluorophenylselenolate
Organic–inorganic hybrid materials present new opportunities for creating low-dimensional structures with unique light–matter …
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1D Hybrid Semiconductor Silver 2,6-Difluorophenylselenolate
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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Emergence of a Proton Exchange-Based Isomerization and Lactonization Mechanism in the Plant Coumarin Synthase COSY
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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Mechanistic Insights Into Substrate Positioning Across Non-heme Fe(II)/Alpha-Ketoglutarate-Dependent Halogenases and Hydroxylases
A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery
Approximate density functional theory (DFT) has become indispensable owing to its cost-accuracy trade-off in comparison to more …
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A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery
Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models
Virtual high-throughput screening (VHTS) and machine learning (ML) with density functional theory (DFT) suffer from inaccuracies from …
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Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models