Physical chemistry
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- Vacuum ultraviolet dual-comb spectroscopy.
- A High-Resolution Rotational Analysis of 2‑Chloroethanol (HOCH₂CH₂Cl) and Its First Vibrationally Excited State.
- Green additives effectiveness in water-based drilling mud performance: A study of pistachio shell powder, magnesium oxide, and carbon black particles
- Ambient light drives verteporfin-induced protein cross-linking during standard laboratory sample processing
- Monovalent cations differentially regulate the activity of eukaryotic fluoride channels and impact fluoride resistance
- Linear I···I contacts in a platinum(IV)-diiodo porphyrin: Emergent type III halogen–halogen interactions
- Why Molecular-Scale Occupancy Fluctuations Appear Gaussian without Being Bulk-Like
- Direct visualization of heterogeneous molecular diffusion and interfacial barriers during condensate ripening
- Rachel: A general-purpose language model directs and revises retrosynthetic routes
- AI-assisted analytical theory in soft matter and multiphysics: new results and lessons from diffusiophoresis and bipolar membranes
- Attosecond charge migration timescales are dominated by transition dipoles, not correlations
- Quantitative Classical Relaxation Dynamics of Penning-Ionized He/Ne--H2+/HD+ Complexes
- Solvent Inertia Changes Product Probability by Relocating the Phase-Space Reactivity Boundary
- A Perspective on Phase Space Electronic Structure Theory : From Its Surface Hopping Origins Through To Its Future Promise
- A quantum chemistry dataset containing S0-S1 conical-intersection structures of 259k molecules
- ECENet: An Edge Cluster Expansion Line-Graph Neural Network
- Can Chemically Inspired Parameter Initialization Mitigate Barren Plateaus in Variational Quantum Eigensolvers?
- Extending single-cell proteomics from HeLa to small primary human immune cells.
- Mass-Scaling of Quantum Tunnelling in Hydrogen Bonds: Analytical Model and Comparison with Multidimensional Potentials
- XC100: A Wavefunction-Derived Exchange-Correlation Energy Dataset for Atomic and Molecular Species
- Reduction of finite-size effects for second-order Møller-Plesset perturbation theory with singularity subtraction
- cboamd: A Machine Learning Molecular Dynamics Framework for Vibrational Strong Coupling
- ReaxKit: A Modular Python Toolkit for Preparing, Parsing, and Analyzing ReaxFF Molecular Dynamics Simulations
- Development of a Non-Empirical Exchange-Hole Dipole Moment Dispersion Model
- fix uvt and fix pimd/uvt: A Unified LAMMPS Framework for Constant-Potential Constant-Temperature Molecular Dynamics