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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 …
DOI ChemRxiv
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 …
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Helical Complex Ladder Polymer with Amplification of Asymmetry
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 …
ChemRxiv
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 …
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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 DOI ChemRxiv
Roadmap for Transforming Heterogeneous Catalysis with Artificial Intelligence
ChemRxiv
Identifying Dynamic Metal–Ligand Coordination Modes with Ensemble Learning
Knowledge of how a ligand coordinates a metal is essential for mechanistic and data-driven studies of transition metal complexes …
PDF Cite DOI ChemRxiv
Identifying Dynamic Metal–Ligand Coordination Modes with Ensemble Learning
Reimagining Polymer Networks from Molecule to Material
Polymer networks are complex materials with a broad distribution of molecular states, making it challenging to establish direct …
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Reimagining Polymer Networks from Molecule to Material
The specificity and structure of DNA cross-linking by the gut bacterial genotoxin colibactin
Colibactin is a chemically unstable genotoxic gut bacterial natural product that is linked to colorectal cancer (CRC). Though it has …
PDF Cite DOI bioRxiv
The specificity and structure of DNA cross-linking by the gut bacterial genotoxin colibactin