Physical chemistry
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- MEGH-DDI: MolT5-driven edge-aware graph learning with Hop2Token representation for drug–drug interaction prediction
- Hydrochemical characteristics and their controls in Jining National High-tech Zone: A land-use perspective
- A systematic approach to quantitative nanoscale mass spectrometry using atomic force microscopy
- Dual-Resonator Organic Microcavities for Triplet-Triplet Annihilation Upconversion
- PairIT: Autoregressive Transformers for Low-Data Molecule Optimization
- Post-Optimization Subspace Corrections to Quantum Ansätze
- A basis-set-free reference for the exact exchange-energy density and functional development
- Joint Neural Posterior Estimation and Model Selection for Chemical Reaction Networks
- Embossing of Tapered, Isometric Micro-Interdigitated Flow Fields for Enhanced Desalination by Faradaic Deionization
- Ensuring Complete Consistency between Hops and Wavefunction Propagation in Fewest-Switches Surface Hopping
- Extending the mean first-passage-time formalism to the reconstruction of high free-energy barriers: A top-start approach
- A Transferable Machine-Learned Potential Enabling Large-Scale Copper-Carbon Simulations from Equilibrium to Extreme Conditions
- Ionic gradients shape the spatial organization and dynamics of supramolecular polymers
- Collision inside an atom: quantum ion-atom dynamics
- Extrapolating Collisional Rate Coefficients for Molecules of Astrophysical Interest Using Neural Networks
- Photoinduced Modulation of Rectification and Charge Transport in Diarylethene-Viologen Molecular Junction
- Organisation and aggregation of calcium carbonate ions in water via molecular simulation
- QUPEX: A Streamlit-Based Framework for Visualizing Quantum-Mechanical Property Spaces of Organic Molecules
- Can Machine Learning Potentials Be More Accurate Than the Methods They Are Trained On?
- Development of a Minimal Auxiliary Basis for the Particle--Particle Random Phase Approximation (ppRPA): Accelerating Excited-State Calculations in Diradical Nanoparticles and Periodic Systems
- All-electron machine-learned orbital-free density functional for periodic CHNO systems
- WannierSTM: Efficient superconducting scanning-probe spectroscopy from maximally localized Wannier functions
- A grand potential for molten-salt electrochemical phase diagrams from first principles
- Gas radiation and the gravity limit of flicker in a co-flowing hydrogen jet diffusion flame
- Warm-Start Quantum Computation: Spectral-Weight Resources for Energy Readout and State Preparation