Evidence map›Paper›PMID 39361186›Full record

ArticleJournal of molecular modeling2024

Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities.

Yilin Zhao, Dongbo Zhao, Shubin Liu, Chunying Rong, Paul W Ayers

Abstract read
PubMed Publisher
In one paragraph

Article in Journal of molecular modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.

0numbers the graph read from it
0cells of the map it votes in
4citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

4 citing papers in PubMed.

  1. Article
  2. Article
  3. Review
  4. Review
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

5 authors.

Yilin ZhaoDepartment of Chemistry and Chemical Biology, McMaster University, Hamilton, L8S 4M1, Ontario, Canada.
Dongbo ZhaoInstitute of Biomedical Research, Yunnan University, Kunming, 650500, Yunnan, PR China.
Shubin LiuResearch Computing Center, University of North Carolina, Chapel Hill, 27599-3420, NC, USA.
Chunying RongCollege of Chemistry and Chemical Engineering, Hunan Normal University, Changsha, 410081, Hunan, PR China.
Paul W AyersDepartment of Chemistry and Chemical Biology, McMaster University, Hamilton, L8S 4M1, Ontario, Canada. ayers@mcmaster.ca.

Funding

National Natural Science Foundation of China 22203071National Natural Science Foundation of China 2237303Yunnan Fundamental Research Projects, China 202101AU070012
6 · The paper itself

Abstract

contextWe rationalize the excellent performance of information-theoretic descriptors for predicting atomic and molecular polarizabilities. It seems that descriptors which capture information about the change in valence-shell structure, especially the relative Fisher information measures, are particularly useful. Using this, we can rationalize why the G3 form of the relative Fisher information, which measures the deviation of effective nuclear charge between an atom-in-a-molecule and the reference pro-atom, is especially effective as a predictor of molecular polarizability.

methodsThere are no methods used in this paper, which relies on mathematical derivation and analysis.

Indexed as

Conceptual density functional theoryElectron densityInformation theoretic analysisPolarizabilityQuantitative structure property relationships

Identifiers

PMID39361186

What OpenQuestion holds

Textmetadata
Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.