Physical chemistry
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- Universal mapping of the structural space by 20 NMR-verifiable C,H,O-atomic units
- Mosaic divergent repeat interruptions of motif length and sequence, mDRILS, of XDP-linked repeats affect formation of DNA/RNA triplexes & quadruplexes
- Room-temperature PANI/SnS2 chemiresistive sensor for real-time ammonia volatilization monitoring
- Emerging roles of nanocomposites for management of skin cancers: from tumor eradication to post-surgical treatment
- Mechanical, ballistic, and dynamic behaviour of rGO-reinforced kevlar–basalt/epoxy hybrid composites for lightweight engineering applications
- Subpercent accuracy in molecular electric quadrupole coupling: nuclear-size and relativistic effects in RaF
- RPAx Instabilities from Ground- and Excited-State References
- Rotational-state-controlled dissociative ionization dynamics in CF2I2
- An Ab Initio Quantum-Chemistry-Based Three-Temperature Approach for Non-Equilibrium Hypersonic Flows: Application to Homogeneous 0-D Chemical Systems
- Lanthanide Crystal Field Theory in the J-Mixing Regime: fn Configurations
- Pulsed Laser Deposition of Ferroelectric SrTiO3 Shells Enables Polarization-Controlled Charge Separation in TiO2 Photoanode
- A Density-Matrix Formulation of Vibrational Circular Dichroism Spectra for Møller-Plesset and Configuration Interaction Methods
- State-specific perturbation theory for configuration interaction singles: Theoretical analysis, benchmarks, and improvement with size-intensive level shifts
- Preparing State-Selected Molecular Beams with high Efficiency using Quantum Cascade Lasers
- Why Emission Spectral Profile of Diverse Fluoro-phores Look Alike with Thick Polymer Overlayers?
- Low-variance estimators for nuclear quantum mean forces
- Hierarchical Response Theory of Electronegativity from Atomic Mean Inner Potential
- SU(2)-Equivariant Spinor Message Passing for Molecular Magnetism
- Attosecond Charge Migration Induced by Core-Level Ionization: A Relativistic Real-Time Time-Dependent Density Functional Theory Perspective
- Parity-equivariant prediction of conformer-resolved electronic circular dichroism spectra accelerates absolute configuration assignment
- Interference between multiple photoionization pathways in chiral molecules: Converging continuum results in Gaussian bases
- Full-data accuracy with fewer labels for training and fine-tuning machine-learning force fields
- CrystalREPA: Transferring Physical Priors from Universal MLIPs to Crystal Generative Models
- Anthracene–phenyl-vinyl–quinoline: a molecular rotor with a large Stokes shift and solvatofluorochromism for lipid-droplet imaging
- Vancomycin-Stabilized Copper Nanoclusters: Isolation by Solid-Phase Extraction and Application in Chiral Capillary Electrophoresis