2

Mammalian-like steroidogenesis in plants gives rise to endocrine-mimetic cardenolides
Steroid hormones are central regulators of eukaryotic physiology, yet their signaling pathways are also exploited as key targets in …
PDF Cite DOI ChemRxiv
Mammalian-like steroidogenesis in plants gives rise to endocrine-mimetic cardenolides
System-Specific Reparameterization of Density Functionals with Machine Learning: Application to Spin-Splitting Energies of Transition Metal Complexes
Accurate estimates of the spin-splitting energy (SSE) are essential for proper modeling of transition metal complex (TMC) catalysts and …
PDF Cite DOI ChemRxiv
System-Specific Reparameterization of Density Functionals with Machine Learning: Application to Spin-Splitting Energies of Transition Metal Complexes
molSimplify 2.0: Improved Structure Generation for Automating Discovery in Inorganic Molecular and Reticular Chemistry
We provide an overview of core molSimplify code functionality and recent updates that enhance its capabilities for automated molecular …
PDF Cite DOI ChemRxiv
molSimplify 2.0: Improved Structure Generation for Automating Discovery in Inorganic Molecular and Reticular Chemistry
Roadmap for transforming heterogeneous catalysis with artificial intelligence
Artificial intelligence (AI) is poised to transform heterogeneous catalysis, opening avenues for catalytic materials discovery. By …
PDF Cite DOI ChemRxiv
Roadmap for transforming heterogeneous catalysis with artificial intelligence
Tetrafunctional cyclobutanes tune toughness via network strand continuity
Customizing the toughness of polymer networks independently of their chemical composition and topology remains an unsolved challenge. …
PDF Cite DOI ChemRxiv
Tetrafunctional cyclobutanes tune toughness via network strand continuity
Accelerating catalytic advancements through the precision of high-throughput experiments & calculations
The growing demand for energy-efficient processes to support a sustainable future drives the need for research to rapidly explore …
PDF Cite DOI ChemRxiv
Accelerating catalytic advancements through the precision of high-throughput experiments & calculations
Helical Complex Ladder Polymer with Amplification of Asymmetry
We report a Cu–salen helical complex ladder polymer (HLP-Cu) built from covalently fused Cu(Salen) units. Point chirality from …
PDF Cite DOI
Helical Complex Ladder Polymer with Amplification of Asymmetry
Caging the Chlorine Radical: Chemoselective Photocatalytic C(sp³)–H Functionalization Enabled by Terminal Cu–Cl Sites in a Metal–Organic Framework
Hydrogen atom transfer (HAT) mediated by halogen radicals represents a powerful approach for the functionalization of inert C(sp³)–H …
PDF Cite DOI ChemRxiv
Caging the Chlorine Radical: Chemoselective Photocatalytic C(sp³)–H Functionalization Enabled by Terminal Cu–Cl Sites in a Metal–Organic Framework
Photochemical Fluoroalkylations with Fluorinated Gases Facilitated by a Robust Metal–Organic Framework
Photochemistry has greatly advanced the sustainable synthesis of complex molecules, but its application for late-stage …
PDF Cite DOI
Photochemical Fluoroalkylations with Fluorinated Gases Facilitated by a Robust Metal–Organic Framework
Combining chemical, geometric, and novel topological features to develop generalizable machine learning models for predicting mechanically stable MOFs
Metal–organic frameworks (MOFs) are promising functional materials, but poor mechanical stability leading to loss of porosity and …
PDF Cite DOI ChemRxiv