Physical chemistry
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- Charge-Dependent Coordination and Redox Energetics of Actinide Fluoride Complexes in Molten Salts
- Many Electrons, One Determinant: Hartree--Fock Theory, Basis Sets, and Molecular Integrals
- Conformer diversity over quantity in COSMO-RS-based LLE predictions
- When do machine-learning potentials need a configuration-dependent kernel? Learning long-range interactions with Fourier neural operators
- A Pair-Weighted Reciprocal-Cost Representation of the von Weizsäcker Functional
- A local orchestration harness for molecular design with foundation models
- A Simulation-Driven Digital Workflow Integrating Bayesian Optimization for Early-Stage Process Design: A Methyl Acetate Production Case Study
- Long-horizon Forecasting of Sodium-ion Battery Charge-profile Evolution and Degradation using Autoregressive Deep Sequence Models
- Adapting Pressurized Sample Infusion ESI-MS for Real-Time Monitoring of Heterogeneous Photoelectrocatalytic Reactions.
- Modeling and Experimental Validation of Bubble-Induced Performance Losses in Microstructured Copper Electrodes for Alkaline Water Electrolysis
- Restrained Diffusion Bridges: Targeted Denoiser Training and Refinement
- Valence-Selective Electrophoretic Transport in Neutral Carbon Nanotubes
- Parameterisation of NMC and LFP 4680 cells for electrochemical and thermal modelling
- Optimal Control of Chemical Reaction Networks with Thermodynamic Cost
- An Electrolyte Equation of State Based on openCOSMO-RS: From Aqueous Solutions to Non-Aqueous Systems
- Energy Transfer and Strong Coupling in Plasmonic Systems
- Graph-Covariant Bottom-Up Scale-Bridging Reconstruction of Ground and Excited States of Extended Systems
- Before the First Bond: Depletion-Assisted Stochastic Capture at the Onset of Endocytosis
- From First Bond to Stable Adhesion: Multivalent Bond Stabilization in Receptor-Mediated Endocytosis
- Density functionals for the Pauli-Fierz Hamiltonian
- Extended Onsager's variational principle for nonlinear chemical reaction kinetics in active matter
- Optimally Weighted Constrained Shadow Tomography for Reduced Density Matrices
- ROSE: Deep Learning exchange-correlation functional from reduced density-matrix representations
- Quantum algorithm for weakly correlated molecular electronic ground states with sub-quintic scaling in the system size
- PeptSol: A Translational Benchmark for Protected-Peptide Solubility in Drug Manufacturing