General chemistry
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- Transfer learning on universal interatomic potential embeddings improves generalization in structure-property defect models
- Data-driven discovery and substrate scope mapping of dual-ligand nickel catalysts for C(sp2)–C(sp3) cross-electrophile coupling
- Controlled Competition Reduces Errors in Nanostructure-Based DNA Data Storage
- Tailoring Pt-CeO ₂ Interactions to Bypass Activity-Selectivity Trade-Off for C ₂ H ₂ Semi-Hydrogenation
- Machine Learning for NMR Observables Sensitive to Nuclear Quantum Effects
- Intramolecular Hydride Migration Enables Ring Substitution in a Diphosphacyclobutadienyl Complex
- Computer-Guided In-situ Screening of Poly(acetylene)s for Gene Delivery
- From Azirinyl Radicals to Azirinium Cations: Small-Ring N-Heterocyclic Reactive Intermediates
- Cobalt-Catalyzed Dual Construction of peri-(C–C) and (C–N)/(N–N) Atropisomerism via C–H Activation
- Gold deposition on surfaces using small organic molecules: effects of preparation conditions on morphology and Raman response
- Chemical Synthesis and Immunological Evaluation of Archaeal Rare Sugar L-TalNAcA and Its Derivatives
- Adaptive Hydration-Shell ML/MM Simulations Recover Full ML Accuracy in Biomolecular Conformational Description
- Tight binding of optically innocent bisphosphonate ligands to robust Tb3+-doped HfO2 nanocrystal surfaces
- Automated Full-Spectrum Multivariate Calibration for Quantitative Glow Discharge Optical Emission Spectrometry
- SandCat: OpenMM Framework for Prospective Cryptic Pocket Discovery
- A Pharmacophore-Based Virtual Screening Approach for the Discovery of Novel P2Y ₁₂ Receptor Ligands
- Disentangling protein confinement from surface adsorption in hierarchical zirconium metal-organic frameworks
- Multinuclear High-Field FlowNMR for Real-Time Monitoring and Analysis of Biocatalytic Reactions in Batch and Flow
- Foundation interatomic potentials learn the practical chemistry they were never taught
- Stepwise Condensation to Diversify Cyano-Substituted Vinylene-Linked COFs for Boosting H2O2 Photosynthesis
- Shell-nested virtual spaces from atomic natural orbitals
- Ladderane as a Saturated Bioisostere of ortho-Benzene
- Chemical Editing of DNA-Mediated Nanoparticle Superlattices through a CRISPR-inspired Strategy
- Isolable silyl- and germyl-thioketones dearomatize their own benzene rings at room temperature
- Correcting the Liquid Densities of Universal Machine-Learning Interatomic Potentials Using Local-Number-Density Repulsion