Predicted High-Energy Molecules: Helical All-Nitrogen and Helical Nitrogen-Rich Ring Clusters
Why this work is in the frame
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Bibliographic record
Abstract
Helical all-nitrogen and nitrogen-rich ring clusters, new types of potential high-energy molecules, were investigated in the computational study reported here. Stable helical all-nitrogen clusters N26 and N46 and nitrogen-rich helical structure N26H16 formed by fused six-membered rings were found and characterized as proper energy minima by having real frequencies for all eigenvectors of the Hessian matrix. Furthermore, the stability of [6] N-ring helix was studied by calculating the barrier of dissociation reaction. The potential of these type molecules as high-energy density materials was studied. For a better intuitive understanding of the unusual bonding patterns, the molecular isodensity contour (MIDCO) surfaces for [6] N-ring helix and [6] N-helicene were compared at some characteristic density threshold values of 0.20, 0.32, and 0.35 au. As indicated at these threshold values of the isodensity surfaces, the bonds of all-nitrogen clusters appear stronger than those of nitrogen-rich clusters. Apparently, the nitrogen-rich clusters are of higher energy than the all-nitrogen structures, especially if one takes into account the energy balance of bonds involving hydrogen.
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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 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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