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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
Turning 2D MOFs into Mixed Ionic-Electronic Conductors via Side Chain Engineering
Despite the wide-ranging use of metal–organic frameworks (MOFs) as either electronic or ionic conductors, mixed electron–ion …
DOI
Turning 2D MOFs into Mixed Ionic-Electronic Conductors via Side Chain Engineering
Excitonic anisotropy in single-crystalline 2D silver phenylchalcogenides
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
Are we there yet? Adventures on a road trip through machine learning as a computational chemist
Controlled Gel Toughening with Tetrafunctional Cyclobutane Mechanophores
ChemRxiv
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. …
PDF Cite DOI ChemRxiv
CH−π interactions confer orientational flexibility in protein–carbohydrate binding sites