Publications

10. Designing Target-specific Data Sets for Regioselectivity Predictions on Complex Substrates

Figure: Target-specific Data Sets for Regioselectivity Predictions

J. Schleinitz, A. Carretero-Cerdán,^† A. Gurajapu,^† Y. Harnik, G. Lee, A. Pandey, A. Milo,^* S. E. Reisman^* J. Am. Chem. Soc. 2025, 147, 9, 7476-7484, https://pubs.acs.org/doi/full/10.1021/jacs.4c15902.

9. Oxidative Addition of Nitro-Perylenediimide onto Palladium (0): A Theoretical and Experimental Study

Figure: Target-specific Data Sets for Regioselectivity Predictions

J. Schleinitz, C. Chinchilla-Garzon, A. Perfetto, E. Escoudé, A. Makhloutah, G. Gontard, M. R. Vitale, A. Goujon, F-X. Felpin, L. binet, I. Ciofini, P. Hudhomme, L. Grimaud^* Organometallics 2024, 44, 1, 29-35 https://pubs.acs.org/doi/full/10.1021/acs.organomet.4c00326.

8. Site‐Selective Radical Aromatic C–H Functionalization of Alloxazine and Flavin through Ground‐State Single Electron Transfer

Figure: Site‐Selective Radical Aromatic C–H Functionalization of Alloxazine and Flavin through Ground‐State Single Electron Transfer

A. Das, O. Charpentier, C. Hessin, J. Schleinitz, D. Pianca, N. Le Breton, S. Choua, L. Grimaud, C. Gourlaouen, M. Desage-El Murr^* Angewandte Chemie International Edition 2024, e202403417. https://doi.org/10.1002/ange.202403417.

7. Dataset Design for Building Models of Chemical Reactivity

Figure: Dataset Design for Building Models of Chemical Reactivity

P. Raghavan, B. C. Haas,^† M. E. Ruos,^† J. Schleinitz,^† A. G. Doyle, S. E. Reisman, M. S. Sigman, and C. W. Coley^* ACS Cent. Sci. 2023, 9, 12, 2196-2204. https://doi.org/10.1021/acscentsci.3c01163.

6. Assessing the Extent of Potential Inversion by Cyclic Voltammetry: Theory, Pitfalls, and Application to a Nickel Complex with Redox-Active Iminosemiquinone Ligands

Figure: Assessing the Extent of Potential Inversion by Cyclic Voltammetry: Theory, Pitfalls, and Application to a Nickel Complex with Redox-Active Iminosemiquinone Ligands

C. Hessin, J. Schleinitz, N. Le Breton, S. Choua, L. Grimaud, V. Fourmond, M. Desage-El Murr,^* and C. Léger^* Inorg. Chem. 2023, 62, 8, 3321–3332. https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.2c04365.

5. Machine Learning Yield Prediction from NiCOlit, a Small-Size Literature Data Set of Nickel Catalyzed C–O Couplings

Figure: Machine Learning Yield Prediction from NiCOlit, a Small-Size Literature Data Set of Nickel Catalyzed C–O Couplings

J. Schleinitz,^†,* M. Langevin,^†,* Y. Smail, B. Wehnert, L. Grimaud,^* R. Vuilleumier^* J. Am. Chem. Soc. 2022, 144, 32, 14722–14730. https://pubs.acs.org/10.1021/jacs.2c05302, PDF.

4. A single bioinspired hexameric nickel catechol-alloxazine catalyst combines metal and radical mechanisms for alkene hydrosilylation

Figure: A single bioinspired hexameric nickel catechol-alloxazine catalyst combines metal and radical mechanisms for alkene hydrosilylation

A. Das, J. Schleinitz, L. Karmazin, B. Vincent, N. Le Breton, G. Rogez, A. Guenet, S. Choua, L. Grimaud, M. Desage-El Murr^* Chem. Eur. J. 2022, 28, e2022005. https://doi.org/10.1002/chem.202200596.

3. A hybrid bioinspired catechol-alloxazine triangular nickel complex stabilizing protons and electrons

Figure: A hybrid bioinspired catechol-alloxazine triangular nickel complex stabilizing protons and electrons

A. Das, H. Jobelius, J. Schleinitz, S. Gamboa-Ramírez, G. Creste, G. Kervern, J. Raya, N. Le Breton, A. Guenet, Z. Boubegtiten, L. Grimaud, M. Orio, G. Rogez, P. Hellwig, S. Choua, S. Ferlay, M. Desage-El Murr^* Inorganic Chemistry Frontiers, 2021, 8, 5286-5298. DOI: 10.1039/D1QI01131F.

2. Metal-Free Deoxygenation of Amine N-Oxides: Synthetic and Mechanistic Studies

Figure: Metal-Free Deoxygenation of Amine N-Oxides: Synthetic and Mechanistic Studies

W. Lecroq,^† J. Schleinitz,^† M. Billoue, A. Perfetto, A-C. Gaumont, J. Lalevée, I. Ciofini, L. Grimaud,^* S. Lakhdar^* ChemPhysChem, 2021, 22, 1237. DOI: 10.1002/cphc.202100108, PDF.

1. Bis-Cyclooctatetraenyl Thulium(II): Highly Reducing Lanthanide Sandwich Single-Molecule Magnets

Figure: Bis-Cyclooctatetraenyl Thulium(II): Highly Reducing Lanthanide Sandwich Single-Molecule Magnets

J. Moutet, J. Schleinitz, L. La Droitte, M. Tricoire, F. Pointillart, F. Gendron, T. Simler, C. Clavaguéra, B. Le Guennic, O. Cador, G. Nocton^* Angewandte Chemie International Edition, 2021, 60 (11), 6042-6046. DOI: 10.1002/anie.202015428, PDF.

Ph.D. manuscript available here.

^*corresponding author, ^†equal contributions