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Record W2606376017 · doi:10.1039/c7cp01666b

Tunnelling and barrier-less motions in the 2-fluoroethanol–water complex: a rotational spectroscopic and ab initio study

2017· article· en· W2606376017 on OpenAlexafffund
Wenyuan Huang, Javix Thomas, Wolfgang Jäger, Yunjie Xu

Bibliographic record

VenuePhysical Chemistry Chemical Physics · 2017
Typearticle
Languageen
FieldChemistry
TopicMolecular Spectroscopy and Structure
Canadian institutionsAlberta Hospital EdmontonUniversity of Alberta
FundersNatural Sciences and Engineering Research Council of CanadaCanada Research ChairsWestern Canada Research GridNational Cancer InstituteCompute Canada
KeywordsChemistryConformational isomerismQuantum tunnellingAb initioDipoleHydrogen bondDeuteriumHydrogenProtonAtomic physicsMolecular physicsAb initio quantum chemistry methodsMoleculePhysicsCondensed matter physics

Abstract

fetched live from OpenAlex

. A non-covalent interaction analysis indicates that the water rotation motion along the tunneling path has a surprisingly small effect on the interaction energy between water and 2-FE.

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 imitation

Not 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.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: metacan-v3-hybrid-931329e0061cValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Simulation or modeling · Consensus signal: none
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.002
Threshold uncertainty score0.005

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0000.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0020.000

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.

Opus teacher head0.025
GPT teacher head0.286
Teacher spread0.261 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
Study designSimulation or modeling
Domainnot available
GenreEmpirical

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".

Quick stats

Citations21
Published2017
Admission routes2
Has abstractyes

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