Chemistry
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- Structural and functional insights into the p160 Rho-associated coiled-coil-containing protein kinase ROCK
- Design principles for natural SGLT2 modulators from multi-scale computation
- Triterpenoid saponins from the aerial parts of Phytolacca americana and their anti-influenza A virus activity
- A frugal automated contact angle analyser for low-cost surface wettability characterization
- Discovery of potential ALK inhibitors from Glycosmis phytochemicals via integrated machine learning and umbrella sampling approaches
- Lewis Base-Induced Valence Tautomerism in a Phosphorus Cation Enables the Activation of Strong Element-Fluorine Bonds
- A Machine Learning Approach to logBB Prediction Combining Molecular Docking and Quantum-Chemical Descriptors
- A Boomerang Catalyst Combining High Catalytic Activity and Reusability for Aqueous Transfer Hydrogenation of Ketones
- Structure Determination of Surface Sites in Heterogeneous Olefin Metathesis Catalysts from 95Mo NMR Signatures
- Uncovering Heterogeneous Energetic Trajectories in NiFe Oxygen Evolution Electrocatalysis through Integrated Raman, Electrochemical and Microkinetic Analysis
- How Molecular Weight Shapes the Relative Importance of Chemical and Structural Descriptors for Aqueous Solubility
- RxnScout: Deploying a Vision-Language Agent for Nickel-Catalyzed C-Glycosylation Condition Optimization
- Direct Determination of Pyroelectric Coefficients in Molecular Crystals by X-ray Quantum Crystallography
- Combining Chemical Protein Synthesis and Cell Delivery for Photoproximity Labeling in Living Cells
- How to Discover New Electrolyte Additives for Lithium Batteries: A Computational Roadmap
- Scalable Density-Based Bootstrap Embedding with Perturbative Triples for Large Molecular Systems
- Reproducibility, Benchmarks, and Mechanistic Diversity: Building Trust in Computational Electrocatalysis for the AI Era
- Modular Synthesis of N-Heterocycle-Substituted α-Amino Esters
- A Latent Ability Model for Benchmarking Molecular Representations
- Pocket and ligand embeddings for 72,199 protein–ligand complexes from the Protein Data Bank
- Correlation-Energy Extrapolation within Shell-Nested Virtual Spaces
- Closed-loop formulation–process optimization under unknown feasibility for extended-release pellets
- Decision Framework for Polymer Composite Linings in Trenchless Renewal: Integrating Materials Durability, Operational Performance, Application Quality, and Environmental Sustainability
- EnGOAT: An Energy–Geometry Analysis Toolkit for Free-Energy Surfaces of Mobile Species in Crystalline Materials
- From Boron Flatland to 3D Pharmacophore Space: Tacn-Supported Boronium Cage Cations