Static and Dynamic Studies of Excitation in a Fullerene–Anthracene Complex
Bibliographic record
Abstract
We investigate the static and dynamic aspects of an anthracene–fullerene complex. Our detailed investigation includes (a) systematic scrutiny of the complex in its stable state through the examination of its chemical reactivity parameters and absorption spectra and (b) exploration of its dynamic behavior in excited states at a femtosecond time scale. To achieve this, we employ a combination of ab initio molecular dynamics (AIMD) and time-dependent density functional theory (TDDFT) to study not only the system’s behavior in the excited state but also the temporal evolution of chemical reactivity parameters when it moves in a particular excited state. It shows greater reactivity in the excited state as compared to that in the ground state. Interestingly, our findings reveal that the complex can even switch between excited states during its movement in certain trajectories. Accordingly, we conduct an extensive examination of the interactions among coupling components, which coincides with the occurrence of trajectory surface hopping.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 | 0.001 | 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) | 0.002 | 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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".