Information Theory Meets Quantum Chemistry: A Review and Perspective.

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

Abstract readReview

In one paragraph

Review in Entropy (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it

0cells of the map it votes in

2citing 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

2 citing papers in PubMed.

Information-Theoretic and Conceptual Density Functional Theory Insights on Frustration in Molecular Clusters.Entropy (Basel, Switzerland) · 2026
Article
Predicting theMolecules (Basel, Switzerland) · 2025
Article

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, ON L8S 4M1, Canada.ORCID 0000-0003-1250-2764

Dongbo ZhaoInstitute of Biomedical Research, Yunnan University, Kunming 650500, China.ORCID 0000-0002-0927-4361

Chunying RongCollege of Chemistry and Chemical Engineering, Hunan Normal University, Changsha 410081, China.

Shubin LiuDepartment of Chemistry, University of North Carolina, Chapel Hill, NC 27599-3420, USA.ORCID 0000-0001-9331-0427

Paul W AyersDepartment of Chemistry and Chemical Biology, McMaster University, Hamilton, ON L8S 4M1, Canada.ORCID 0000-0003-2605-3883

Funding

National Natural Science Foundation of China 22203071National Natural Science Foundation of China 22373034

6 · The paper itself

Abstract

In this survey, we begin with a concise introduction to information theory within Shannon's framework, focusing on the key concept of Shannon entropy and its related quantities: relative entropy, joint entropy, conditional entropy, and mutual information. We then demonstrate how to apply these information-theoretic tools in quantum chemistry, adopting either classical or quantum formalisms based on the choice of information carrier involved.

Indexed as

classical information theoryconditional entropyinformation-theoretic approachinformation theoryjoint entropymutual informationorbital entanglementquantum chemistryquantum information theoryrelative entropyShannon entropyvon Neumann entropy

Identifiers

PMID40566231

DOI10.3390/e27060644

PMCPMC12192322

What OpenQuestion holds

Textmetadata

LicenceCC BY

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.