Evidence map›Paper›PMID 40890256›Full record

ArticleScientific reports2025

Optimization model for predicting quantum theoretic characteristics of hexagonal systems using temperature dependent graph theoretic estimators.

Yunji Huang, Sakander Hayat, Noorazam Tuah, Asad Khan, Yubin Zhong, Mohammed J F Alenazi

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Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

What it found

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2 · The registry

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4 · The record

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5 · Who and what money

Authors and funding

6 authors.

Yunji HuangDepartment of Basic Courses, Maoming Polytechnic, Maoming, 525000, Guangdong, People's Republic of China.
Sakander HayatMathematical Sciences, Faculty of Science, Universiti Brunei Darussalam, Jln Tungku Link, Gadong, BE1410, Brunei Darussalam. sakander1566@gmail.com.
Noorazam TuahMathematical Sciences, Faculty of Science, Universiti Brunei Darussalam, Jln Tungku Link, Gadong, BE1410, Brunei Darussalam.
Asad KhanMetaverse Research Institute, School of Computer Science and Cyber Engineering, Guangzhou University, Guangzhou, 510006, Guangdong, China. asad@gzhu.edu.cn.
Yubin ZhongSchool of Mathematics and Information Sciences, Guangzhou University, Guangzhou, 510006, Guangdong, China.
Mohammed J F AlenaziDepartment of Computer Engineering, College of Computer and Information Sciences (CCIS), King Saud University, Riyadh, 11451, Saudi Arabia.

Funding

King Saud University RSPD2025R582Universiti Brunei Darussalam UBD/RSCH/1.4/FICBF/2025/011
6 · The paper itself

Abstract

This study explores how graph-based models can be used to predict key electronic properties of molecular structures, particularly benzenoid hydrocarbons as hexagonal systems. By focusing on temperature-related indices that reflect how atoms are connected within a molecule, the authors apply an optimization approach to identify the most optimal variants of these indices. The results show that these refined descriptors offer strong potential for accurately estimating total π-electron energy. This work resolves two open questions in the field and supports the broader application of such indices in chemical property prediction and materials design.

Indexed as

Benzenoid hydrocarbonCheminformaticsCombinatorial optimizationGeneral temperature indexGraphMathematical chemistryTotal π-electron energy

Identifiers

PMID40890256
PMCPMC12402156

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