Anharmonic vibrations of the carboxyl group in acetic acid on TiO2: implications for adsorption mode assignment in dye-sensitized solar cells
Bibliographic record
Abstract
We compute frequencies of vibrations of the carboxyl group in acetic acid adsorbed on the anatase (101) surface of TiO2 in two monodentate and the bidentate bridging configurations relevant for the adsorption of dyes on TiO2 in dye-sensitized solar cells (DSSCs). The ability to assign these vibrations and determine the adsorption configurations is critical for the design of DSSCs. Anharmonicity and coupling of four or five modes are taken into account by using a new version of the method of Manzhos and Carrington that computes vibrational spectra directly from discrete ab initio data, bypassing the construction of a potential energy surface, and using parameterized basis functions and rectangular collocation. We show that the method enables a routine analysis of anharmonic vibrations of practical importance in large systems. A sub-cm(-1) accuracy is achieved by using as few as 70 basis functions and 500 single-point energies. The calculations are doable on a desktop computer. This is the first time vibrational spectra for different adsorption sites of an organic molecule have been computed and compared without neglecting anharmonicity and coupling of the attaching group.
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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 | 0.001 |
| 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 | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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".