Physical chemistry
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- State-selective molecular orientation by vibrational Autler-Townes adiabatic passage
- Relativistic Hirshfeld atoms in a molecule: An information-theoretic view, with application to Drude oscillator dispersion models
- Numerical integration of intracule pair densities with optimized multicenter grids
- Molecular Dynamics with Nuclear Effects on Quantum Computers
- Deciphering the internal conversion and triplet formation in thymine via time-resolved multi-center X-ray photoelectron spectroscopy
- SupraTITO: Transferable Generative Molecular Dynamics for Supramolecular Systems
- Toward Long-Range Correlation Energies from Charge Fluctuations: Incorporating Exact Exchange into ACKS2ω
- Automated Many-Body Simulations of Strongly Correlated Systems Using a Correlation-Aware Agentic Framework
- From Energy-Force Weighting to Primal-Dual Optimization of Machine-Learned Interatomic Potentials
- Reference-free certification of machine-learning interatomic potentials
- Electronic Symmetry and Femtosecond Coherence Dynamics of Renner-Teller-Mixed Neutral Vibronic States in Carbon Dioxide
- Utilizing a Perturbative Inverse of the Hamiltonian to Improve Lanczos Diagonalization
- Strictly Localized Molecular Orbitals: Non-Orthogonal Local Orbitals Built with Chemical Intuition
- Coupled-cluster molecular properties across the main group that extrapolate beyond training size
- A cusp criterion for a local phase-space bottleneck in a minimal adiabatic Marcus Hamiltonian
- Conceptual Frameworks and Practice on Nano-Micro Pore Structure Design of Bio-Aerogels.
- CCSBase2: A Unified Benchmark Dataset and Machine Learning Framework for Robust CCS Prediction.
- Modified Ewald Summation Method for Slab Geometries: Application to Donnan Potentials, Confinement Electrostatics, and Titration Simulations.
- Ionic Solid Matrices Applied via Low-Temperature Evaporation Enable High-Resolution and Sensitive MALDI Imaging of Metabolites.
- Native, Memory-Bounded Conversion of Mass Spectrometry Imaging Data into the SpatialData Ecosystem.
- Designing Coulombic Contact Interactions between Polarizable Particles through Asymmetry.
- Integrated Immune Profiling Identifies Treatment-Associated Immune Patterns in Patients with B-Cell Hematological Malignancies.
- Aqueous-Phase Delivery of SLIC-SABRE Hyperpolarized [15N3]Metronidazole.
- Indirect Detection of Novichok Nerve Agents A-230, A-232, and A-234 by Ion Mobility Spectrometry: Limitations of Hydrolysis-Based Marker Strategies.
- Enabling High-Throughput Tissue Sectioning for Robust Lipid Mass Spectrometry Imaging.