TY - DATA
T1 - Data underlying the publication: ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold
PY - 2021/06/14
AU - Vivek Sinha
AU - Adarsh Kalikadien
AU - Evgeny Pidko
UR - https://data.4tu.nl/articles/dataset/Data_underlying_the_publication_ChemSpaX_Exploration_of_Chemical_Space_by_Automated_Functionalization_of_Molecular_Scaffold/14766345/1
DO - 10.4121/14766345.v1
KW - catalysis
KW - data-driven chemistry
KW - chemical space
KW - open-source
KW - transition metal complexes
N2 - 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.
ER -