Materials Development for Flow Batteries with Help of Explainable AI

Laasonen, Kari (Principal investigator)
Farshadfar, Kaveh (Project Member)
Mahdian, Amir (Project Member)
Khakpour, Reza (Project Member)
Mäkinen, Mario (Project Member)

Department of Chemistry and Materials Science

3 Article

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2024
Comparison of the Efficiency of B-O and B-C Bond Formation Pathways in Borane-Catalyzed Carbene Transfer Reactions Using α-Diazocarbonyl Precursors: A Combined Density Functional Theory and Machine Learning Study
Farshadfar, K. & Laasonen, K., 4 Oct 2024, In: ACS Catalysis. 14, 19, p. 14486-14496 11 p.
Research output: Contribution to journal › Article › Scientific › peer-review
DFT Mechanistic Investigation into Ni(II)-Catalyzed Hydroxylation of Benzene to Phenol by H₂O₂
Farshadfar, K. & Laasonen, K., 25 Mar 2024, In: Inorganic Chemistry. 63, 12, p. 5509–5519
Research output: Contribution to journal › Article › Scientific › peer-review

Open Access
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2 Citations (Scopus)

12 Downloads (Pure)
Kinetics of N₂ Release from Diazo Compounds: A Combined Machine Learning-Density Functional Theory Study
Farshadfar, K., Hashemi, A., Khakpour, R. & Laasonen, K., 9 Jan 2024, In: ACS Omega. 9, 1, p. 1106–1112
Research output: Contribution to journal › Article › Scientific › peer-review

Open Access
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2 Citations (Scopus)

30 Downloads (Pure)