General chemistry
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- Design and computational evaluation of reversible covalent cathepsin S inhibitors using molecular docking, ADMET, molecular dynamics, MM/PBSA, and density functional theory
- Reversible CO2 Concentration in the Electrical Double Layer in the Absence of (Bi)carbonate
- Self-Association Propensity of Three Organic Battery Solvents Probed by Infrared Spectroscopy
- Semiclassical initial value representation in curvilinear coordinates
- Unraveling the Infra-Red Plasmons of Ferromagnetic Cobalt Nanorods with EELS
- TASTET: a Python package for geometry-driven selection of representative atomistic structures from large configurational spaces
- What actually moves virtual screening performance: two measured resolution limits and a pre-registered decomposition of six interventions
- Optical fiber chemistry for catalysis: a programmable optical fiber membrane electrode platform for reaction chemistry and engineering
- Reversibility of (De)lithiation of Antiperovskite Li2FeOS through a Paracrystalline, Mixed-Valent Intermediate
- PARAM-DOCK: An Integrated Framework for Parallel Multi-Protein–Multi-Ligand Docking and Scoring for Scalable Structure-Based Drug Discovery
- Robust Multi-Objective Reinforcement Learning Improves Joint Predicted-Potency and Drug-Likeness Yield in EGFR Molecule Generation
- Operando Cross-Sectional Nanoscale Imaging of Na Anode Formation in Zero-Excess Solid-State Batteries: Coupled Phase–Stress Evolution and X-ray Beam Effects
- Fast-Response Operando Mass Spectrometry Demystifies C₂ Product Formation in Cu-Catalyzed CO and CO₂ Reduction: Burst of Ethylene Isotopologues
- The patentability of intermediate chemical compounds
- Facet Selective Adsorption and Mobility of Anthracene Based Nanocars on Gold Surfaces
- Explainable ML force-field for evaluating protein–ligand binding energy using SO3LR
- Physical Metallurgy of Lithium and Sodium and its Role in Electrochemical Stability of Solid-State Battery Anodes
- From Black Box to Dialogue: An MCP Server for Tanabe–Sugano Diagrams as a Reference Case for Conversational Scientific Tools
- A computed thermoelectric feature database for 50,992 GNoME materials
- Strongly bound excitons limit the photocatalytic efficiency of carbon nitride by hindering free charge carrier generation
- Operando Investigation of the Lithiation Mechanism in CsPbCl3 Perovskite
- Aqueous-rich flow intensification for enzymatic transesterification of rose geranium oil in a coiled flow inverter microreactor
- Argon Coordination to the 3d Transition-Metal Monohalides: A Systematic Study of σ-Acceptor Accessibility in Ar–MX (M = Sc–Cu; X = F, Cl, Br)
- Target breadth and mutation resilience in African-natural-product-inspired antimalarial chemotypes: a computational analysis
- Carbon Nanotube-Induced Magnetic Shielding Effects on 129Xe NMR from Equivariant Neural Networks