General chemistry
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- 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
- Cyclization of 2‐Acyl‐3‐Haloindoles With Hydrazine: Unexpectedly Facile Formation of [1,2,3]Triazolo[1,5‐ a ]Indoles. An Experimental and Computational Study
- Evaluation of turbulence models for transitional-regime flows in a stirred tank equipped with a wide-blade hydrofoil
- Mousses d’huiles végétales : des mécanismes de stabilisation aux applications alimentaires
- Public comment evaluation with large language models as a window into pathways towards social license to operate for mining companies
- Photoinduced Ligand Exchange and Photoluminescence Dynamics in Tungsten Carbonyl Complexes
- From β-AlF3 to Amorphous Aluminium Chlorofluoride (ACF) Models: A First-Principles Study