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

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. From the chemical viewpoint, the power of graph theory is illustrated in the search for a catalyst's a...

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Vydané v:	Physical chemistry chemical physics : PCCP Ročník 27; číslo 3; s. 1298
Hlavní autori:	Bougueroua, Sana, Kolganov, Alexander A, Helain, Chloé, Zens, Coralie, Barth, Dominique, Pidko, Evgeny A, Gaigeot, Marie-Pierre
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	England 15.01.2025
ISSN:	1463-9084, 1463-9084
On-line prístup:	Zistit podrobnosti o prístupe
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