Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules
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Bibliographic record
Abstract
We report the implementation of the computation of rotatory strengths, based on time-dependent density functional theory, within the Amsterdam Density Functional program. The code is applied to the simulation of circular dichroism spectra of small and moderately sized organic molecules, such as oxiranes, aziridines, cyclohexanone derivatives, and helicenes. Results agree favorably with experimental data, and with theoretical results for molecules that have been previously investigated by other authors. The efficient algorithms allow for the simulation of CD spectra of rather large molecules at a reasonable accuracy based on first-principles theory. The choice of the Kohn–Sham potential is a critical issue. It is found that standard gradient corrected functionals often yield the correct shape of the spectrum, but the computed excitation energies are systematically underestimated for the samples being studied. The recently developed exchange-correlation potentials “GRAC” and “SAOP” often yield much better agreement here with experiments for the excitation energies. The rotatory strengths of individual transitions are usually improved by these potentials as well.
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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 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 0.000 |
Machine scores (provisional)
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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