Chemistry
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- 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
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- 3D-Printable Granular Hydrogel Composed of Hyaluronic Acid-Chitosan Hybrid Polyelectrolyte Complex Microgels
- Impact of polyampholyte macromolecular structure on the conformation of chitosan derivatives
- Beyond Wigner sampling: Effect of initial conditions and substitution on simulated ESIPT in salicylidene aniline
- Separation of polar and neutral lipids from mammalian cell lines by high-performance thin-layer chromatography
- The electrochemical properties of the highly diverse terminal oxidases from different organisms
- Requirements for reversible extra-capacity in Li-rich layered oxides for Li-ion batteries
- All softwood components deconstruction into chemicals in semi-continuous plug flow reactor: unraveling acid versus base catalysed mechanisms in SC MeOH
- Accept or abstain? A pre-specified test of reliability gates calibrated on held-out chemistry for molecular property and reaction-yield models
- Where machine learning for enantioselectivity on polysaccharide chiral stationary phases actually fails: a leave-one-paper-out reappraisal of 10,525 enantiomer pairs
- Matrix-dependent transformation governs the chemical identity and biological fate of a metal–organic framework
- Schema-guided zero-shot decision models for chemical synthesis argument roles: comparison with supervised ChemBERT
- From Physiological Variations to Institutional Barriers: A Qualitative Inquiry into the Academic and Professional Life Cycles of Color-Vision Deficient Chemistry Students
- LANaPDB: A web-based platform for the Latin American Natural Product Database