Physical chemistry
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- A strategic roadmap for an atomistic machine-learning ecosystem
- Chiral Temporal Structures in Molecular Rotational Dynamics
- Characterizing the functional role of quantum coherence in energy transfer
- Fast-MAS solid-state NMR of efavirenz: Insights into spectral assignments and molecular asymmetry
- Ultrafast, Non-Productive, Deprotonation of the Excited Flavylium Cation in Delphinidin-3-O-Rutinoside
- Pervasive Protein Thermal Stability Variation during the Cell Cycle
- When Raman Spectral Fidelity and Bacterial Classification Accuracy Diverge
- Non-thermal effects and temperature disparities in uniform supersonic flows
- The Anomalously High Boiling Point of Water Revisited
- A comparative study of dual organelle pH tracker, red-blue and red-green sensors and its applications in cancer cells studies
- A dia-PASEF workflow improves proteome coverage and quantitative performance in repeated-measures analysis of cervicovaginal fluid from a preconception cohort (EARLY-PREG)
- Integrated High-Throughput Mass Spectrometry Framework for Multiplexed Substrate Screening in Enzyme Discovery and Development
- MicroED Guided Structure Property Relationships in Mechanochemically Synthesized Fluorescent Cocrystals
- Substituent Effects on the Photochemistry of Aqueous Phenolate-Based Anions Revealed by Extreme Ultraviolet Time-Resolved Photoelectron Spectroscopy
- An effective fluoroquinolone-based fluorescent probe for ultrasensitive Zn2+ detection exhibiting “turn-on” fluorescence
- Progress toward a Better BOCS: Systematic Coarse-Graining with Local Density Potentials
- TorchSpin: Differentiable Electron Paramagnetic Resonance Simulation in PyTorch
- Can Universal Machine-Learning Interatomic Potentials Capture Small Polarons? A Geometry-Based Benchmark in Transition-Metal Oxides
- Chromatographic Peak Shape beyond the High-Péclet Approximation: Analytic Time-Domain Expression and Derivatives
- MIRRA: Fast, High-Fidelity Molecular Generation with Chemistry-Informed Discrete Flow Matching
- Solvating machine-learning interatomic potentials for solution-phase chemistry
- Optical Detection of Coherent Nuclear Spin Control in a Molecular System at Room Temperature
- Solvent Fluctuations Enable Photoionization of Aqueous Nitrite Microdroplets
- First-fracture kinetics in periodic chains: from free-energy landscapes and dynamical recrossing to absolute rates
- Single-electron Fluorine Bonding. I. The SEFB-15 and CSFB-14 Benchmark Datasets, Reference Binding Energies and Intermolecular Bond Distances: Assessment of M06-2X density functional