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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 …
ChemRxiv
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
Out-of-Equilibrium Confinement Catalysis Mediated by Compressive Force
Biological systems utilize continuous energy inputs, such as light or chemical fuels, to sustain non-equilibrium states essential for …
ChemRxiv