Physical chemistry
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- Probing Molecular Chirality from Vibrational to X-ray Energies in Cr(III) and Co(III) Complexes
- Polymethylsilsesquioxane Aerogel-like Xerogels via a Surfactant-Free Base-Catalyzed Process
- Information Dynamics Explains Chemical Reactions: A Unified Framework from NaI Photodissociation to H2 Formation
- Fluorinated Arylethynyl Substituents in Zn(II) Complexes of Azadipyrromethene Guide Self-Assembly in Crystals
- A core–shell spectroscopic perspective on solution phase charge transfer in photoexcited push–pull chromophores
- Exact Gaussian--Hermite closure of the mapping quantum--classical Liouville equation
- Multitask learning with semiempirical orbital charges enables sample-efficient MLIPs
- Adding Temperature to the Adiabatic Connection: Hybrid Functionals for Static and Dynamic Correlation
- Simulated Solvation Dynamics of a Photoexcited Organic Molecule and the Associated Time-Resolved X-ray Scattering Signal
- Putting a Temperature on Electron Correlation
- Rovibrational cross sections for the CO2 0000, 0110, 0220 and Fermi resonance states 1000(1) and 1000(2) in collisions with He atoms
- Hierarchical universal open structure dataset for atomistic modeling
- Correlation between normal character and Raman intensities of isotopologues of carbon dioxide
- From Algebraic Completeness to Orbit Separation: Recursive Separating Invariants for Global Neural Network Potential Energy Surfaces
- Energy Flow Shapes the Decomposition Dynamics of a Reactive Atmospheric Intermediate
- Constrained Nuclear-Electronic Orbital Time-Dependent Density Functional Theory for Excited-State Dynamics with Nuclear Quantum Effects
- Data-Driven Optimization of Seminumerical Exchange for SIMD CPUs
- Electronic Properties of Ladder-Type Phenylenes Studied by Thermally-Assisted-Occupation Density Functional Theory
- Divergence of Light Wave Amplitudes in an Interface Layer at Critical Conditions
- Partially reactive force field for the UiO-66 metal-organic framework
- Co-Regulation Analysis of Domain-Specific Phosphosites Reveals Insights into the Phosphoregulation-Directed Functional Diversity of Nucleolin
- Intramolecular Long-Range Photoinduced Electron Transfer Using π-Way of a Step-π-Conjugated Polymer
- Interaction of elastin-derived peptides with model lipid membranes
- Nanostructure of PEGDA-PEG hydrogel membranes and how it controls their permeability
- Time-Resolved Fourier-Transform Millimeter-wave Spectroscopy of the simplest Criegee Intermediate, CH₂OO, in its ν₇ = 1 state