The impact of molecular shape and polarity on chiral discrimination
Bibliographic record
Abstract
The structure in eighteen racemates is explored at three temperatures and three densities. The enantiomers vary in shape from elongated, to nearly spherical, to flattened. Discrimination, as measured by the difference between like–like (LL) and like–unlike (LU) radial distributions, is assessed for these racemates. Elongated molecules show discrimination most readily with differences of up to 25% between the LL and LU distributions. However, the magnitude depends strongly on the orientation of the molecular dipole. Flattened molecules also show some discrimination but the magnitude is always quite small. The fluid structure is obtained from the molecule-based hypernetted chain theory (HNC) which has been applied, for the first time, to racemates. The incorporation of chirality into HNC theory is nontrivial. Specifically, for racemates, the number of nonzero coefficients in the rotational invariant expansions is very large, each coefficient is complex, and careful treatment of molecular shape into the closure relation is required. Our numerical procedures are discussed in detail. Bridge diagrams have also been evaluated for a reference system of hard ellipsoids. The impact of inclusion of these bridge diagrams has been considered for one racemate and found to be small.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
How this classification was reachedexpand
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 itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, 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".