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Updated: Jul 10, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Graph Partitions in Chemistry.

Ioannis Michos¹, Vasilios Raptis^1,2

¹Department of Computer Science and Engineering, School of Sciences, European University Cyprus, 6 Diogenous Str., Nicosia 2404, Cyprus.

Entropy (Basel, Switzerland)

|November 24, 2023

Summary

This summary is machine-generated.

This study introduces Chemical Equitable Partition (CEP), a graph-based method to analyze atomic and molecular systems. CEP links system symmetries to physical properties, aiding in atom classification and material clustering.

Keywords:

equitable partitions externally equitable partitions information compression molecular topology quotient graphs

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Area of Science:

Computational chemistry
Graph theory
Materials science

Background:

Physico-chemical systems are often described using graph representations.
Understanding atomic and molecular structures requires analyzing partitions and symmetries.
Existing methods may not fully capture chemical composition and connectivity.

Purpose of the Study:

To introduce a novel graph partitioning method, Chemical Equitable Partition (CEP).
To demonstrate the relationship between graph partitions, system symmetries, and physico-chemical properties.
To provide a tool for classifying atoms and clustering materials based on microstructure.

Main Methods:

Graph theory applied to physico-chemical systems.
Definition and application of Chemical Equitable Partition (CEP).
Quantitative measure of information reduction in graph partitioning.

Main Results:

CEP effectively partitions graphs representing molecular and crystalline systems.
The method reveals connections between system symmetries and physical/chemical properties.
CEP aids in classifying atoms by chemical or crystallographic roles.
Materials can be clustered based on microstructure, correlating with physical properties.

Conclusions:

Chemical Equitable Partition (CEP) offers a powerful framework for analyzing complex chemical systems.
The approach provides insights into atomic roles and material properties.
CEP has potential applications in computational chemistry and materials science for classification and correlation studies.