Physical chemistry
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- Observation-Guided Computation: Sequential Reobservation for Robust Chromatographic Peak Detection
- A simple demonstration of the importance of purity in nanotechnology with the example of rapid syntheses of gold nanoparticles in water
- Tandem mass spectrometric analysis of interfacial lipid alkyl chains selectively modified via reactive ion deposition
- Software Tool for Automated Kinetic Tracking in Mass Spectrometry Data
- Azulene as an anomaly in triplet-state engineering via bromination and/or carbonylation: internal conversion overrides intersystem crossing
- Substrate-induced crystallisation in polymers: Exceptional impact of prefreezing versus heterogeneous nucleation on kinetics and morphology
- Hemoglycin as a Candidate for Permanent Memory
- Simulation-Supervised Foundation Models for Retention Time Prediction in High-Performance Liquid Chromatography beyond Experimental Data Coverage
- Strong Evidence for Formation of Hydroxyl Anion via 2-Particle-1-Hole Feshbach Resonances
- Implementing QESEM's High-Accuracy Error Mitigation on a Quantum Computer: a Water Potential Energy Surface Study
- Mixed quantum-classical evolution in open molecular systems
- First-order Degenerate Symmetry-Adapted Perturbation Theory
- Coupled structural and electronic evolution under pressure in CuIr2Se4, CuRh2S4, and CuRh2Se4
- Core-Level Spectroscopy Decodes Bond-Alternation Dynamics of Cyclo[18]Carbon
- DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectors
- Methanol Decomposition on TiO₂ Under Ambient Conditions: Cooperative Proton Transfer at Hydrated Interfaces
- Rotational excitation of AlCl induced by H₂ collisions
- Mapping Protein Conformation Ensemble Transitions Using Capillary Vibrating Sharp-edge Spray Ionization and Native Mass Spectrometry
- SugarMALDI: An Application for oligosaccharides’ identification in MALDI-MS data
- Improved efficiency for better resolved solid-state NMR studies of Aluminum sites in materials
- Efficient NMR Signal Enhancement of Heteronuclei via Reversible Exchange at Millitesla Magnetic Fields
- An Efficient Temperature-Jump Method for the Calculation of Heat Capacities
- Anisotropic Metallosupramolecular Crystals for Autonomous Energy Transduction
- Collective Excitonic Structure Governs Anomalously Weak Thermal Optical Dephasing in Conjugated Polymers
- Out-of-Distribution Inverse Design of Elastic Networks with Differentiable Graph Neural Network Molecular Dynamics