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Exploring beyond experiment: generating high-quality datasets of transition metal complexes with quantum chemistry and machine learning
Machine learning (ML) approaches enable screening of the vast chemical space of transition metal complexes (TMCs) at faster speeds than …
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Exploring beyond experiment: generating high-quality datasets of transition metal complexes with quantum chemistry and machine learning
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