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molSimplify 2.0: Improved Structure Generation for Automating Discovery in Inorganic Molecular and Reticular Chemistry
We provide an overview of core molSimplify functionality and recent updates that enhance its capabilities for automated molecular and …
ChemRxiv
Exploring Transition Metal Complexes with Large Language Models
Here we use a large language model for the exploration of chemical space of transition metal complexes (TMCs), fine-tuning the …
ChemRxiv
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 …
ChemRxiv
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 …
ChemRxiv
Endergonic mechanoradical-driven C(sp³)-C(sp²) coupling with unactivated arenes
Helical Complex Ladder Polymer with Amplified Chirality
Dynamic Charge Distribution as a Key Driver of Catalytic Reactivity in an Artificial Metalloenzyme
Miniature artificial metalloenzymes such as mimochromes, which consist of a heme center protected by an upper and lower helix, provide …
ChemRxiv
Mechanophore cross-linking enhances ballistic energy dissipation of polymers
Photochemical Fluoroalkylations with Fluorinated Gases Facilitated by a Robust Metal-Organic Framework