Physical chemistry
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- Open-shell Configuration State Functions as trial states for phaseless auxiliary-field quantum Monte Carlo
- Machine Learning the Complete Active-Space Wavefunction Reconstruction
- Explicit pore pre-conditioning and inverse design of amorphous nanoporous carbon
- Unraveling Primary Energy Conversion Dynamics in Intact Cells of Gemmatimonas groenlandica
- Brueckner Orbitals in Local Pair Natural Orbital Coupled-Cluster Theory: DLPNO-BCCD(T) and DLPNO-BCCD(T)_Lambda2
- Thermodynamics-Informed Learning Captures Hierarchical Hydrogen-Bond Networks in Deep Eutectic Solvents
- Exact periodic electrostatics for latent-charge machine-learning potentials
- Exploiting floating point emulation in tensor contractions in relativistic coupled cluster theory
- Effective Harmonic and Anharmonic Models for Vibronic Spectra
- Discrete Backbone Elasticity and Curvature-Dependent Torsion Statistics in Proteins
- All reweighted paths lead to Rome: Unification of reweighting schemes for stratified path sampling
- SO3LR Tauri: Generally Applicable Force Fields for Reactive (Bio)Molecular Simulations Covering the Periodic Table
- Colloidal 2D WS2 nanosheets exhibiting high-purity single photon emission
- Subtle Energy Corrections Reshape Condensed-Phase Property Predictions from a Machine-Learning Interatomic Potential
- Synchronization transitions in ensembles of active particles with distance-dependent higher-order interactions
- Sympathetic Cooling of Ionic Fullerenes with Ultracold Atoms to Millikelvin Temperatures
- Correlation-consistent Gaussian basis sets for copper solids from material-constrained atomic optimization
- Drift-React: One-step Generation of Reaction Pathways via SE(3) Drifting Fields
- Impact of polyampholyte macromolecular structure on the conformation of chitosan derivatives
- A Fluorescence‐Based High‐Throughput Screening Method for EGFR Inhibitors Using an EGFR‐Targeted Environment‐Sensitive Fluorescent Probe
- Efficient simulations of spectra and transport for multiorbital quantum impurities
- Optical Ceiling on Polaron Mobility in Disordered Molecular Semiconductors: Lessons from Eumelanin
- Machine-Learning Molecular Dynamics Reveals Grotthuss Transport in Concentrated Electrolytes
- Broken-Symmetry Reference States for Sample-Based Quantum Diagonalization with Near-DMRG Accuracy
- Accurate representation of the continuum orbital in a Gaussian basis set: application to Auger decay rates