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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
Endergonic mechanoradical-driven C(sp³)-C(sp²) coupling with unactivated arenes
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
A noncanonical radical oxygenase mechanism enables the biosynthesis of widespread cardenolide toxins in plants
ChemRxiv
Confined Solvents Generate Unique Local Electric Fields at Lewis Acid Zeolite Active Sites
Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling
Diffusion-based deep generative models have emerged as powerful tools for inverse materials design. Yet, many existing approaches …
arXiv
Large Language Models are Catalyzing Chemistry Education