Datasets
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Data underlying the publication: Impact of Model Selection and Conformational Effects on the Descriptors for In Silico Screening Campaigns: a Case Study of Rh-Catalyzed Acrylate Hydrogenation
Baidun, M. S. (Creator), Kalikadien, A. V. (Creator) & Pidko, E. A. (Creator), TU Delft - 4TU.ResearchData, 20 Feb 2024
DOI: 10.4121/CE7FB6EE-A10C-44C8-91C0-1D55D55882E3
Dataset/Software: Dataset
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Complete dataset for publication: Metal-ligand cooperative activation of HX (X=H, Br, OR) bond on Mn based pincer complexes
Krieger, A. M. (Creator), Sinha, V. (Creator), Kalikadien, A. V. (Creator) & Pidko, E. A. (Creator), TU Delft - 4TU.ResearchData, 12 May 2021
DOI: 10.4121/14571984
Dataset/Software: Dataset
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Data underlying the publication: Probing Machine Learning Models Based on High-Throughput Experimentation Data for the Discovery of Asymmetric Hydrogenation Catalysts
Kalikadien, A. V. (Creator), Valsecchi, C. (Creator), van Putten, R. (Creator), Maes, T. (Creator), Muuronen, M. (Creator), Dyubankova, N. (Creator), Lefort, L. (Creator) & Pidko, E. A. (Creator), TU Delft - 4TU.ResearchData, 18 Jul 2024
DOI: 10.4121/ecbd4b91-c434-4bdf-a0ed-4e9e0fb05e94
Dataset/Software: Dataset
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Data underlying the publication: ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold
Kalikadien, A. V. (Creator), Pidko, E. A. (Creator) & Sinha, V. (Creator), TU Delft - 4TU.ResearchData, 14 Jun 2021
DOI: 10.4121/14766345
Dataset/Software: Dataset