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Mechanophore cross-linking enhances ballistic energy dissipation of polymers
Mechanical failure is a marked limitation for plastics used in structural, protective and coating applications. In particular, …
PDF Cite DOI MIT News
Mechanophore cross-linking enhances ballistic energy dissipation of polymers
High-Throughput Discovery of Conformation-Switching Mechanophores with Novel Response and Enhanced Reactivity
Mechanophores offer unique opportunities in chemistry and material science, yet current mechanophores are often limited by low …
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 Cite DOI ChemRxiv
pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis
QuantumPDB: A Workflow for High-Throughput Quantum Cluster Model Generation from Protein Structures
Computational modeling of enzymes provides molecular-level insight into catalysis, but the preparation of quantum mechanical (QM) …
PDF Cite DOI ChemRxiv
QuantumPDB: A Workflow for High-Throughput Quantum Cluster Model Generation from Protein Structures
Robust Generative Transition State Models for Unseen Chemistry
arXiv
Endergonic mechanoradical-driven C(sp³)-C(sp²) coupling with unactivated arenes
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
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
Transparent Reporting for Agentic Catalysis Enabled by Artificial Intelligence (TRACE-AI): Community Guidelines and A Publication Checklist
ChemRxiv