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Collaborations and top research areas from the last five years
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Performance of Meta’s Universal Model for Atoms across the Conformational and Configurational Space of Diverse Transition-Metal Catalysts
Kalikadien, A. V. & Pidko, E. A., 2026, In: Journal of Physical Chemistry A. 130, 9, p. 1897-1904 8 p.Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile1 Downloads (Pure) -
The Wonders of Digital Catalysis: Bridging Chemistry and Machine Learning for Homogeneous Catalyst Design
Kalikadien, A. V., 2026, 181 p.Research output: Thesis › Dissertation (TU Delft)
Open AccessFile55 Downloads (Pure) -
Data-Driven Virtual Screening of Conformational Ensembles of Transition-Metal Complexes
Finta, S., Kalikadien, A. V. & Pidko, E. A., 2025, In: Journal of chemical theory and computation. 21, 10, p. 5334-5345 12 p.Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile4 Link opens in a new tab Citations (Scopus)26 Downloads (Pure) -
Unveiling the impact of ligand configurations and structural fluxionality on virtual screening of transition-metal complexes
Kalikadien, A. V., van der Lem, N. J., Valsecchi, C., Lefort, L. & Pidko, E. A., 2025, In: Digital Discovery. 4, 8, p. 2033-2044 12 p.Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile2 Link opens in a new tab Citations (Scopus)14 Downloads (Pure) -
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., Kalikadien, A. V., Lefort, L. & Pidko, E. A., 2024, In: Journal of Physical Chemistry C. 128, 19, p. 7987-7998 12 p.Research output: Contribution to journal › Article › Scientific › peer-review
Open AccessFile8 Link opens in a new tab Citations (Scopus)89 Downloads (Pure)
Datasets
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Data underlying the publication: Data-driven virtual screening of conformational ensembles of transition-metal complexes
Finta, S. K. (Creator), Kalikadien, A. V. (Creator) & Pidko, E. (Creator), TU Delft - 4TU.ResearchData, 30 Apr 2025
DOI: 10.4121/45BB4E4B-272B-41CE-A090-2B6E4B1708FD.V1
Dataset/Software: Dataset
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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. (Creator), TU Delft - 4TU.ResearchData, 20 Feb 2024
DOI: 10.4121/CE7FB6EE-A10C-44C8-91C0-1D55D55882E3
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. (Creator) & Sinha, V. (Creator), TU Delft - 4TU.ResearchData, 14 Jun 2021
DOI: 10.4121/14766345
Dataset/Software: Dataset
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Data underlying the chapter: Machine-Learning-Guided Optimization of Phosphine-based Ligands for Nickel-Catalyzed Addition of Arylboronic Acids to Nitriles
Kalikadien, A. V. (Creator), Pedrazzi, F. (Creator), Valsecchi, C. (Creator), Pidko, E. (Creator) & Lefort, L. (Creator), TU Delft - 4TU.ResearchData, 29 Jun 2025
DOI: 10.4121/E77CDDF1-7FFC-4CBB-A3C9-BF8ADC352192.V1
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. (Creator), TU Delft - 4TU.ResearchData, 12 May 2021
DOI: 10.4121/14571984
Dataset/Software: Dataset