Physical chemistry
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- Shadow Molecular Dynamics for General Nonlinear Flexible-Charge Models
- FACTO: fast atom-centered tensor operator for accurate and efficient foundational machine-learned interatomic potentials
- Relativistic Kohn--Sham Theory of Paramagnetic Magnetic-Resonance Properties
- FlowBatt: Flow Matching for Probabilistic Battery Degradation Prediction
- GPU infrastructure for ML/MM with electrostatic embedding for enzyme chemistry
- Spin-Consistency Constraints in Noncollinear Tensor TDA
- Consistent Initial States with Constant Circuit Depth for Quantum Computational Chemistry
- Experimental and theoretical investigation on N₂ pressure-induced coefficients of the lowest rotational transitions of HCN
- The promiscuity and degeneracy of ten unique RNA base-pairing rules can determine the success of adaptive RNA evolution
- 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