Interaction of Substituted Aromatic Compounds with Graphene
Why this work is in the frame
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Bibliographic record
Abstract
We have modeled the adsorption of various substituted derivatives of benzene on a graphene sheet, using a first-principles density functional theory-local density approximation method. The presence of functional groups can significantly alter the overall magnitude of pi-pi interactions between the adsorbed molecules and graphene by giving rise to strong medium-range interactions involving pi-orbitals of the substituents. When the substituents can simultaneously permit the formation of hydrogen bonds between adsorbed molecules, it is possible to evaluate the relative contributions of hydrogen bonding and pi-based interactions to the overall adsorption. Adsorption of individual molecules and hydrogen-bonded aggregates reflects a hierarchical balance of the different interactions that determine the overall energy of adsorption.
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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 | 0.000 | 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