General chemistry
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- Electric-field control of hydrogen-bond ordering in monolayer ice on graphite
- IMPLICIT LEARNING: REACTION OUTCOME PREDICTION FROM POSITIVE-ONLY DATA
- Highly Selective Ionophore-Based Bilayer Emulsion Membranes
- Borrowing the fold, building the site: non-catalytic protein scaffolds in the age of computational metalloenzyme design
- Modeling CO2 absorption in aqueous monoethanolamine with ePC-SAFT
- Matrix Confinement Governs Competing Heavy‑Atom and Hydrogen Tunneling Pathways
- ePC-SAFT: an electrolyte equation-of-state engine with exact derivatives for phase and reaction equilibrium and parameter estimation
- Engineering Receptor-Directed Intracellular Palladium Catalysis
- Escape Rooms, Arcades, and a Grain of Salt: Five Original Games for Introductory Chemistry, Built by One Instructor with Generative AI
- Frozen sequence encoders with gradient boosting match the state of the art on drug–target affinity domain generalization, and a sequence defect in the Davis kinase benchmark
- A Non-equilibrium Statistical Mechanics-Based Diffusion Theory: A Unified Model for Diffusion in Porous Media (II)
- Navigating the STORM of Structural and Stereochemical Systematization of Monosaccharides
- PyFMO: A Python Framework for Fragment Molecular Orbital Calculations
- A Fluorescent Nucleosome Platform for High-Throughput Sirtuin Kinetic Analysis and Inhibitor Discovery
- Physicochemical and Structural Determinants of BACE1-Selective Inhibition: An Integrative Modeling Study using A Combined Ligand-and Structure-Based Approach
- Choosing a DFT Protocol That Ranks Deep-Blue TADF Emitters and Pairs Them with Hosts
- The Least-Ordered of Three Deep-Blue Phosphine-Oxide Hosts Still Conducts Holes Cleanly
- The film, not the molecule, decides how deep-blue TADF hosts rank on gap and thermal robustness
- Ni/TiO ₂ Interfaces Enhance Benzaldehyde Selectivity in the Photocatalytic Dehydrogenation of Benzyl Alcohol
- Ultracompact Biomimetic High-Performance CO2 Membrane Contactor
- Neural quantum states for non-Markovian open quantum dynamics in bosonic environments
- Noise Ceilings for Molecular Potency Benchmarks: Measuring Label Noise from Independent ChEMBL Documents
- Mobilis: an open-source toolkit for charge transport in organic semiconductors, from crystal structures to temperaturedependent mobilities with dynamic disorder and active learning
- Intermediate spillover-enabled cooperation in single-atom catalysts
- A Full-Spectrum Generative Lead Discovery (FSGLD) pipeline via DRUG-GAN: A multiscale method for drug-like/target-specific compound library generation