Physical chemistry
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- Stationarity Constraints Improve Both Energies and Densities of Machine-Learned Exchange-Correlation Functionals
- Differentiated Determinant Graphs Enable Large-Scale Multideterminant Auxiliary-Field Quantum Monte Carlo
- Mamba Quantum Eigensolver (MQE): A Selective State Space Model for Scalable Ground State Simulations in Quantum Chemistry
- Consistent Modeling of SEI Growth via Electron Diffusion Validated Across Diverse Cell Specifications and Operating Conditions in LFP/Graphite Cells
- Fast2Peak: High-Fidelity Restoration Algorithm by Single-Pixel Masking towards Real-Time Spectral Measurements
- Choosing Spatial Resolution in the Residence-Time Approach to Local Diffusivity
- Spin-Adapted Spin-Flip Tamm-Dancoff Approximation (XSF-TDA) for Singlet-Triplet Gaps in MR-TADF and INVEST Emitters
- Coherent dynamics and ultrafast evolution of optical nonlinearity of self-hybridized exciton-polaritons in WSe2
- A constructive solution to the n-representability problem
- SoLiD26: A First Principles Solid-Liquid Interface Dataset for Machine-learned Interatomic Potentials
- Accelerating Periodic Coupled Cluster and Algebraic Diagrammatic Construction Theories With Frozen Natural Orbitals
- Methyl-TROSY NMR at 1.2 GHz: exploiting resolution and magnetic field alignment for structure and dynamics of large biomolecular assemblies
- An activatable fluorescent probe for fibroblast activation protein α and its bioimaging applications.
- A supramolecular dual-lock strategy for retarding prompt back electron transfer
- A Single Active-Site Water Molecule Encodes Two Distinct Proton-Coupled Electron Transfer Pathways in Fatty Acid Photodecarboxylase
- Analyzing the effect of doping concentration in split-well resonant-phonon terahertz quantum cascade lasers: Erratum
- Circularly polarized luminescence as a contingency assay for ‘mirror life’ bio-hazards
- Effective Directionality in Electron-Transfer-Driven Reactions on Bifurcating Multidimensional Potential Energy Surfaces
- Vibrational Excitation of Water Drives Proton Reactivity with Native Proteins During Mid-Infrared Laser Desorption Coupled to Mass Spectrometry.
- Picking a Pucker: Excited-State Charge Redistribution Navigates the BN-Reshaped Conical-Intersection Landscape in Azaborine Photochemistry
- Low Energy Excitations in a [4]Triangulene Honeycomb Antiferromagnet
- CRAFT-ε: A Conformer-Resolved Atom- and Fragment-based Theory for the Static Relative Permittivity of Pure Organic Liquids
- Interfacial Water Responds Linearly to Charge yet Is Charge-Asymmetric
- Effect of interfacial water structure on the adsorption of weakly hydrated anions
- Response-state Learning for Transferable Vibrational Spectroscopic Characterization with Electron Prior