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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 …
DOI ChemRxiv
Out-of-Equilibrium Confinement Catalysis Mediated by Compressive Force
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
Mechanophore cross-linking enhances ballistic energy dissipation of polymers
Transparent Reporting for Agentic Catalysis Enabled by Artificial Intelligence (TRACE-AI): Community Guidelines and A Publication Checklist
ChemRxiv
QuantumPDB: A Workflow for High-Throughput Quantum Cluster Model Generation from Protein Structures
ChemRxiv
pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis
We introduce pyEF, a software package for computing molecular electric fields, electrostatic interaction energies, and electrostatic …
PDF DOI ChemRxiv
pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis
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