Data underlying the publication: Graph theory-based exploration of structure and dynamics of surface organometallic catalysis.

DOI:10.4121/dabeda0b-fd48-4ebd-ad0f-3c9fa769c731.v1
The DOI displayed above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
DOI: 10.4121/dabeda0b-fd48-4ebd-ad0f-3c9fa769c731

Datacite citation style

Alexander Kolganov (2025): Data underlying the publication: Graph theory-based exploration of structure and dynamics of surface organometallic catalysis. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/dabeda0b-fd48-4ebd-ad0f-3c9fa769c731.v1
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite

Dataset

The research aims to investigate the structural dynamics and configurational diversity of surface organometallic catalysts, focusing on how local strain in amorphous silica supports influences active-site stability and reactivity. It is a computational and methodological study that integrates ab initio molecular dynamics simulations with graph theory–based analysis to explore and characterize the ensemble of active-site configurations in catalytic systems. The data were collected through reactive molecular dynamics trajectories generated using the CP2K software and analyzed via the GaTewAY graph-theory framework to identify unique isomers and their interconversions. The resulting data are numerical and structural, comprising molecular trajectories, energy values, and graph representations of atomic connectivity, which collectively describe the dynamic behavior and transformation pathways of supported organometallic catalysts.

History

  • 2025-11-04 first online, published, posted

Publisher

4TU.ResearchData

Format

Molecular dynamics simulations are in the .xyz format

Organizations

TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering, Inorganic Systems Engineering group, the Netherlands
Université Paris-Saclay, Univ Evry, CY Cergy Paris Université, Evry-Courcouronnes, France;
Institut Universitaire de France (IUF), Paris, France;
Department of Chemistry, University of California, Riverside, USA

DATA

Files (1)