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

Dataset

x choose version: version 3 - 2021-12-01 (latest) version 2 - 2021-10-04

• Theoretical and Computational Chemistry
• Inorganic Chemistry

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

CC0

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.

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

4TU.ResearchData

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

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