Physical chemistry
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- Modelling Energy Transfer Efficiency in Collision Induced Dissociation and Unfolding Using Molecular Dynamics Simulations
- Nonclassical condensation pathways revealed by the multivariable theory of nucleation
- Genuine Molecular Effects in Bound-State Quantum Electrodynamics
- Looking Under the Streetlight: Evaluation in Generative Molecular Dynamics
- Beyond Orbital Rotations: Correlation-Rank Limits and Clifford-Accessible Measurement, from Algebra and Global Optimization
- Certified Bounds on the Measurement Cost of Molecular Hamiltonians
- Visualizing Three-Dimensional Quantum Fluctuations of Ground-State C3H4 via Deep Sub-Angstrom Coulomb Explosion Imaging
- Ab Initio Investigation of Excited States and Absorption Spectra of Small Mercury Clusters (Hg2−5)
- Overcoming the limitations of body-ordered potentials for atomistic machine learning
- Coherence-assisted quantum state preparation and thermal control through repeated interactions
- NEMORA: Neural Equivariant Multipole Operators for Long-Range Atomistic Learning
- General Time-Dependent Surface Flux for Multiple Ionization and Fragmentation of Molecules. I: General Theory
- LLM-Assisted Generation of Transparent, Open-Source Multiphysics Models of Electrochemical Devices
- Physics-Aligned Electronic Ground-State Learning Improves Generalization
- Wavelength-Resolved Timing of Near-Infrared Scintillation in Gaseous Xenon
- Cotunneling-Assisted Redistribution of Nonpassivity in a Photosynthetic Junction
- Nonuniform Screening Reshapes Collective Excitons in Molecular Aggregates from Stochastic Bethe-Salpeter Theory
- Spurious zero-dispersion continua in full (2,q)-positivity: A linear hierarchy-depth lower bound from an exactly solvable counting operator
- How Good Is DFT for Solid-Liquid Interfaces? A Comparison With the Random-Phase Approximation for Water on Graphene
- PEACE: Covariant learning of nonadiabatic manifolds with parity-resolved Hamiltonians
- Accelerating dynamic polarizability calculations of organic molecules using equivariant graph neural networks
- Bottom-Up Prediction of Amorphous Poly(1,3-dioxolane) using Ab Initio Reactive Machine-Learning Force Fields
- Full molecular dynamics simulations of a single trapped ion in a neutral bath
- Resolving molecular biexcited states using classical leading-order triples corrections to quantum equation-of-motion UCCSD
- Optimizing the Optimizer: Language Models Discover Faster Molecular Relaxation Algorithms