Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials - Archive ouverte HAL
Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2025

Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials

Résumé

Some of our recent developments and applications of algorithmic graph theory for extracting the physical and chemical properties of materials from molecular dynamics simulations are presented.

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Chemo-informatique

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https://hal.science/hal-04829670

Soumis le : mardi 10 décembre 2024-16:03:37

Dernière modification le : jeudi 12 décembre 2024-03:15:40

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Dates et versions

hal-04829670 , version 1 (10-12-2024)

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Sana Bougueroua, Alexander Kolganov, Chloé Helain, Coralie Zens, Dominique Barth, et al.. Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials. Physical Chemistry Chemical Physics, 2025, ⟨10.1039/d4cp02764g⟩. ⟨hal-04829670⟩

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