Oxygen Exchange in Uranyl Hydroxide via Two “Nonclassical” Ions
Why this work is in the frame
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Bibliographic record
Abstract
A recently proposed pathway for the scrambling of axial (uranyl) and equatorial O atoms in [UO(2)(OH)(4)](2-) (1) is refined using Car-Parrinello molecular dynamics (CPMD) simulations in an explicit solvent (water) and with model counterions (NH(4)(+)). According to constrained CPMD/BLYP simulations and thermodynamic integration, 1 can be deprotonated to [UO(3)(OH)(3)](3-) with a T-shaped UO(3) group (DeltaA = 7.1 kcal/mol), which in turn can undergo a solvent-assisted proton transfer via a cis-[UO(2)(OH)(4)](2-).OH(-) complex and a total overall barrier of DeltaA(double dagger) = 12.5 kcal/mol. According to computed relative energies of trans- and cis-[UO(2)(OH)(4)](2-) in the gas phase and in a polarizable continuum, "pure" functionals such as BLYP underestimate this overall barrier somewhat, and estimates of DeltaA(double dagger) approximately 16 and 17 kcal/mol are obtained at the B3LYP and CCSD(T) levels, respectively, in excellent agreement with the experiment.
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.017 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it