Chemistry
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- First-principles and quantum transport investigation of triclinic Mg11Ti25O60 as a high-voltage cathode material for magnesium-ion batteries
- Optimization of the intramolecular cyclization to form the clozapine lactam intermediate under continuous-flow conditions and elucidation of the H2SO4-catalyzed mechanism by DFT
- Structure–property relationships in a graphene oxide-reinforced chitosan–carboxymethylcellulose–alginate composite for wound dressing applications
- Generalizing Density Functional Theory with a Particle-Hole Expansion
- Photon Statistics and Light Squeezing Under Vibrational Strong Coupling from Real-Time Nuclear--Electronic Orbital Theory
- Characterizing Reaction Types through Linear Free-Energy Relationships in Cavities
- Differentiable Electronic Grand Canonical Learning for Electrochemistry
- Third-Order Algebraic Diagrammatic Construction Renormalized by Particle-Particle Ladders
- Machine-learned exchange-correlation functionals for molecules, solids, and reactive surfaces
- Resolving Photochemical Reaction Pathways Using Field-Induced Surface Hopping Simulation of fs-EUV-TRPES: The Case of Furan
- Electrochemical functionalization of graphene rationalized by Hammett and Swain-Lupton parameters
- Transformer-inspired architectures make machine-learned electron densities accurate and transferable enough to bypass self-consistency
- The Diffuse Layer of Thin Cylinders: Beyond the Counterion Condensation Paradigm
- Near-Field Engineering of Silica-Shelled Plasmonic Nanoparticles toward Enhanced Near-Infrared Fluorescence
- Distilling Large-Scale Machine Learning Interatomic Potentials to Predict Long-Timescale Electrolyte Transport Properties
- Development of a Deep Reinforcement Learning Approach for Transition State Search in Molecular Systems: A Transferable Model Across Structural and Dimensional Variations
- A Geometry-Induced Finite Warburg element for Reversible Diffusion Impedance at Microdisk Electrodes
- Reverse Quantum Annealing for Ground-State Energy Calculation in Molecule
- Tuning Thermal Memory and Dissipation in Colloidal Microgel Glasses via Particle Stiffness
- Unravelling carbene moiety role in the N-heterocyclic carbene-phosphinidenes coordination chemistry: bonding and reactivity in gold chemistry
- Solvent-induced memory effects in a model electrolyte
- Machine Learning and Structural Analysis for Generation‐Wise Selection of Perylene Diimide Dendrimers Based on Topological Compatibility With Drug Molecules
- AMIA: an automated workflow for analysing the structural and dynamic effects of protein variants
- Sub-Ambient Fast Magnesium Ionic Conductivity in Diethylamine Magnesium Tetrahydridoborate and Its Crystal Structure
- Species- and Site-Dependent Adsorption of Iodine-Bearing Molecules on Porous Organic Polymer Fragments and Amorphous Graphene