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Towards agentic science for advancing scientific discovery
Artificial intelligence is transforming scientific discovery through (semi-)autonomous agents capable of reasoning, planning, and …
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Systematic Bandgap Engineering of a 2D Organic–Inorganic Chalcogenide Semiconductor via Ligand Modification
Hybrid organic–inorganic semiconductors present new opportunities for optoelectronic materials design not available in all-organic or …
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Systematic Bandgap Engineering of a 2D Organic–Inorganic Chalcogenide Semiconductor via Ligand Modification
Monocyclic Azetidines via a Visible-Light-Mediated Aza Paternò-Büchi Reaction of Ketone-Derived Sulfonylimines
The recent rise in popularity of azetidines in pharmaceutical chemistry has inspired the development of visible-light-mediated aza …
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Monocyclic Azetidines via a Visible-Light-Mediated Aza Paternò-Büchi Reaction of Ketone-Derived Sulfonylimines
Tracing the stepwise Darwinian evolution of a plant halogenase
Biohalogenation is rare in plant metabolism, with the Menispermaceae’s chloroalkaloid acutumine being an exception. This involves a …
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Tracing the stepwise Darwinian evolution of a plant halogenase
CH−π interactions confer orientational flexibility in protein–carbohydrate binding sites
Protein–carbohydrate binding plays an essential role in biological processes including cellular recognition and immune signaling. …
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CH−π interactions confer orientational flexibility in protein–carbohydrate binding sites
The Role of the Unusual 2-Tyr-1-carboxylate Nonheme Iron Motif in the Mechanism of N,N-Dimethylformamidase
N,N-Dimethylformamidase (DMFase) is a nonheme iron enzyme that catalyzes the hydrolysis of N,N-dimethylformamide (DMF) using a …
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The Role of the Unusual 2-Tyr-1-carboxylate Nonheme Iron Motif in the Mechanism of N,N-Dimethylformamidase
Regularized Second-Order Møller–Plesset Theory: Linear Scaling Implementation and Assessment on Large-Molecule Problems
Formally fifth-order scaling with molecular size, second-order Møller–Plesset (MP2) theory is widely used in its own right, and as a …
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Regularized Second-Order Møller–Plesset Theory: Linear Scaling Implementation and Assessment on Large-Molecule Problems
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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Blueprints for the Geometric Control of N-Heterocyclic Carbene–Carbodiimide Isomers
Role of Active Site Residues and Weak Noncovalent Interactions in Substrate Positioning in N,N-Dimethylformamidase
N,N-Dimethylformamide (DMF) is a solvent that can be metabolized naturally by DMF-utilizing microorganisms via a nonheme iron enzyme …
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Role of Active Site Residues and Weak Noncovalent Interactions in Substrate Positioning in N,N-Dimethylformamidase
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. …
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Incorporating Anionic Ligands in Chemical Space Exploration with New Ligand Additivity Relationships