Physical chemistry
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- Scaling Neural Network Quantum States for Ab Initio Quantum Chemistry
- A Generalized Approach for Incorporating Geometry and Directionality into Coarse-Grained Machine-Learned Potentials
- Latent unified smooth Hamiltonians for excited state chemistry
- Dodecahydrogen uranium: an icosahedral f-electron superatom with 26-electron shell structure
- First-principles optical response of shock-compressed LiF: Quasiparticle, excitonic, and ionic-temperature effects
- Reference-Density Hartree Screening for Gausslet Hamiltonians
- Mass-conserving growth percolation in polymer gelation
- Beyond Panchromatic Absorption: Deciphering the Excited-State Maze from Light Absorption to Photocatalysis in Dye-Sensitized MOFs
- Optimizing diffusion-limited transport, with applications to electrochemical systems
- Diagnosing Latent Energy Decomposition in Machine-Learning Interatomic Potentials via Interacting Quantum Atoms
- Separating perception from reasoning in vision-language models: a model-free render ceiling for crystal structures
- AdaptNTK: Adaptive Uncertainty Quantification and Active Learning for Neural Network Potentials
- Use of Cholesky decomposition in the CFOUR program package
- Size-Dependent Growth Rates Amplify Infinitesimal Asymmetry in Nanocrystals
- Chemical potentials from structure factors: II. Charged multi-component mixtures
- Polarizable atomic multipoles for learning long-range electrostatics
- From double colloidal networks to core-shell and mixed composites through sequential gelation
- Next-Generation Enzyme-Responsive "Covalent-Assembly" Fluorescent Probes Based on Dendritic Self-Immolative Molecular Amplification
- Fragment-Grounded Neural Simulation of Electron Ionization Mass Spectra at Library Scale
- Particle-Mediated Tuning of Defect Stability in Lamellar Block Copolymer Systems
- Semi-supervised clustering with knowledge-guided representation learning in cryo-electron tomography
- Frequency-resolved ultrafast electron diffraction: visualizing vibrational dynamics in frequency- and real-space
- Chemically Resolved Topological Coordinates Link Structural Dynamics and Configurational Thermodynamics
- Accelerated Quantum-Assisted Selected Configuration Interaction via Fast-Annealing-Based Determinant Selection
- Geometry-Controlled Dynamic Tensiometry Resolves Intrinsic Surfactant Adsorption Kinetics