Physical chemistry
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- Accelerating ab initio spin-phonon relaxation simulation of single-ion magnets by quantum embedding and spatial truncation
- Automated AFGL quantum number assignment for CO2 isotopologues using a graph neural network
- Economised path integrals
- Chirality enhances diffusion in disordered environments
- Local Response Theory of Electrified Interfaces from Screened Effective Charges
- Can Autonomous LLM Agents Execute Multireference Quantum Chemistry Calculations?
- RS-CIDER: A non-local machine learning model for approximating screened hybrid functionals
- First application of the transcorrelated method to noncovalent interactions: The A24 dataset
- Direct Asymmetric Photochemistry with Synthetic Chiral Light
- Topologically protected chiral sensing using Synthetic Chiral Light
- Fast and Accurate Excitation Energies from Density Matrix Renormalization Group Calculations Improved by Machine Learning
- Hartree-Fock Limit for Energies in Solids
- Decoding Crystallographic Surface Chirality from Real Space and Momentum Space Images by Machine Learning
- Rapid Screening of Aldehydes by SICRIT-HRMS: Understanding Ionization Behavior in Breath Analysis.
- Evaluation of phosphogypsum and pore volume water rates for reclaiming saline-sodic cambisols of Metehara sugar estate, Central Rift Valley of Ethiopia
- More is not always better: Dissociative photoionization limits the EUV absorbing photoacid generator pentafluorophenyl triflate in photolithography
- Manufacturing-conditioned hierarchical generation of cathode active-material microstructures with global electrode context
- High-resolution laboratory study of the ν₂/ν₄ bending motion of CH3+ and assignment of its astronomically observed lines
- Computational investigation of the first most (𝝅; 𝝅∗)𝟏; (𝒏; 𝝅∗)𝟏;(𝝅; 𝝈∗)𝟏 and (𝒏; 𝝈∗)𝟏 electronic states of all possible positional isomers of iodinated BODIPY
- Quantifying Surface-Induced Inhibition of Cu(I) Excited State Distortion Using Variable- Temperature Transient Absorption and Stern– Volmer Quenching
- Optimal Experimental Design for Fast and Accurate Relaxation Time Measurements in Magnetic Resonance
- Molecular representation shapes the balance between target fidelity and exploration in flow based polymer generation
- Colloidal shadows reveal hidden solute transport
- Breaking Water at Graphene Defects
- Kinetic modeling of molecular beam formation in a cryogenic buffer-gas cell