Physical chemistry
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- Model-free Reconstruction of Molecular Energy Levels by Broadband Kilohertz-accurate Cavity-enhanced Spectroscopy
- Projected q-Shells for Nested Gausslet Bases
- Ionization Energies, Electron Affinities, Bandgaps, Exciton Binding Energies, and Polarization Energies of Orientation-Controlled Picene, [6]-Phenacene, and [7]-Phenacene Thin Films
- Resolving Spin-Phonon Relaxation Pathways in Molecular Qubits via Regularized Regression
- Simulated transient absorption reveals torsion-dependent nonradiative relaxation in a near-infrared nanographene emitter
- Electrostatic control of Li+ density and transport rate in double-gated van der Waals devices
- High-resolution in situ analysis of biomass pyrolysis by combining quantitative synchrotron μCT and 3D particle-resolved simulations
- Collisional excitation of cyclopentadiene by helium. A complete set of rate coefficients and astrophysical applications
- LDA-1/2 for Molecular Systems: A Real-Space Finite-Element Benchmark on the GW100 Set
- Automatic generation of exchange-correlation response kernels
- Charge-transfer dynamics in bowl-shaped imide-functionalized corannulenes at ensemble and single-molecule levels
- Truthful visualizations for mass spectrometry imaging enable high-spatial-resolution interactive m/z mapping and exploration
- Residual semi-crystalline particles released during enzymatic degradation of plastics
- Intermolecular Bonding Interactions Within Acenaphthene Peri-Diselenide Radical Cations: Combining Chalcogen Bonding and Pancake Bonding
- Photolysis of methylphosphine in an argon matrix: spectral characterization of methylphosphinidene (CH3P) and phosphaethene (CH2PH)
- Closed-form hard-sphere thermodynamics under nanoscale confinement: from equations of state to unmixing forces
- Preserving Proton Resolution Under Cryogenic Dynamic Nuclear Polarization for Biomolecular Solid‐State NMR
- Electric field-dependent excited-state twisting in donor–acceptor thiazolothiazole dyes establishes a new class of cell membrane voltage sensors
- Rotational spectroscopy of cyclopentadiene oxide
- Nonzero-temperature vibronic spectra of polyatomic molecules from a zero-temperature classical trajectory
- Vibrational Activation Triggers Ultrafast Excited State Intramolecular Proton Transfer in Single-Benzene Fluorophores
- Spatial Proteomics of the Human Atherosclerotic Microenvironment Reveals Heterogeneity in Intraplaque Proteomes and Extracellular Matrix Remodeling
- Structural response and competitive pore filling of phenol and caffeine in hydrophobic microporous carbons
- Factors affecting the reactivity and sensitivity of colorimetric probes for iron ion detection
- Is it possible to achieve double charge separation with a single photon? DFT insights on a donor–acceptor molecular dyad with double potential inversion