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...

Full description

Bibliographic Details

Published in:	Physical chemistry chemical physics : PCCP Vol. 27; no. 3; p. 1298
Main Authors:	Bougueroua, Sana, Kolganov, Alexander A, Helain, Chloé, Zens, Coralie, Barth, Dominique, Pidko, Evgeny A, Gaigeot, Marie-Pierre
Format:	Journal Article
Language:	English
Published:	England 15.01.2025
ISSN:	1463-9084, 1463-9084
Online Access:	Get more information
Tags:	Add Tag No Tags, Be the first to tag this record!