Data underlying the publication: ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold
Datacite citation style:
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
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite
Dataset
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.ResearchDataAssociated peer-reviewed publication
ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular ScaffoldOrganizations
TU Delft, Faculty of Applied Sciences, Department of Chemical EngineeringDATA
Files (1)
- 11,690,286 bytesMD5:
a92db0ceec8638d65b54297a3b5cbe45ChemSpaX_eSI.zip
