Temperature-Dependent Approach to Electronic Charge Transfer
Bibliographic record
Abstract
A charge transfer model is developed within the framework of the grand canonical ensemble through the analysis of the behavior of the fractional charge as a function of the chemical potential of the bath when the temperature and the external chemical potential are kept fixed. Departing from the fact that, before the interaction between two species, each one has a zero fractional charge, one can identify two situations after the interaction occurs where the fractional charge of at least one of the species is different from zero, indicating that there has been charge transference. One of them corresponds to the case when one of the species is immersed in a bath conformed by the other one, while the other is related to the case in which both species are present in equal amounts (stoichiometric proportion). Correlations between the fractional charges and average energies, thus obtained with experimental equilibrium constants, kinetic rate constants, hydration constants, and bond enthalpies, indicate that, although at the experimental temperatures, they are very small quantities, they have chemically meaningful information. Additionally, in the stoichiometric case, one also finds a rather good correlation between the equalized chemical potential and the one obtained from experimental information for a test set of diatomic and triatomic molecules.
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 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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.002 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.003 | 0.001 |
| Research integrity | 0.002 | 0.002 |
| Insufficient payload (model declined to judge) | 0.005 | 0.001 |
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".