Sinha, Vivek; Kalikadien, Adarsh; Pidko, Evgeny (2021): Data underlying the publication: ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold. Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/14766345.v1

Version 3 - 2021-12-01 (latest) Version 2 - 2021-10-04

Usage statistics

Categories

• Theoretical and Computational Chemistry
• Inorganic Chemistry

Keywords

catalysis chemical space data-driven chemistry open-source transition metal complexes

Licence

CC0

Export as...

RefWorks BibTeX Reference Manager Endnote DataCite NLM DC CFF

by Vivek Sinha, Adarsh Kalikadien, Evgeny Pidko

We have developed a novel Python based automated program - ChemSpaX - to explore the chemical space of molecules, especially transition metal complexes. ChemSpaX, in conjunction with density functional, and density functional tight-binding theory was applied to explore the local chemical space of Ru- and Mn- based pincer complexes, Cobalt porphyrin complex, and a M2L4 type molecular cage. The resulting geometric, thermodynamic, and electronic parameters have been reported in this dataset.

History

• 2021-06-14 first online, published, posted

Publisher

4TU.ResearchData

Associated peer-reviewed publication

ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold

Organizations

TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering