M. Sc. Tarek Scheele

PhD Student

Project

Oriented external electric fields (OEEFs) have been used to catalyze a number of reactions by energetically favoring zwitterionic resonance structures in the transition state. Moreover, changes in geometries and dissociation energies of chemical bonds have been reported for molecules in OEEFs. In this project, using quantum chemical methods the mechanical behavior of molecules in OEEFs is investigated to establish new mechanochemical reaction pathways and develop functional materials like self-healing polymers.

Funding by the Deutsche Forschungsgemeinschaft is gratefully acknowledged (STA 1526/3-1).

Publications

1. E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z.-Q. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P.-T. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, Á. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. Hoon Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y.-P. Li, J. Liang, M. Liebenthal, H.-H. Lin, Y.-S. Lin, F. Liu, K.-Y. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S.-P. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y.-C. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J.-D. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard III, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C.-P. Hsu, T.-C. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov, “Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package”, J. Chem Phys. 2021, 155, 084801.
2. C.-M. Hsieh, B. Grabbet, F. Zeller, S. Benter, T. Scheele, N. Sieroka, T. Neudecker, "Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?",  ChemPhysChem 2022, 23, e202200414.

3. H. Schrey, T. Scheele, C. Ulonska, D. L. Nedder, T. Neudecker, P. Spiteller, M. Stadler, “Alliacane-Type Secondary Metabolites from Submerged Cultures of the Basidiomycete Clitocybe nebularis”,J. Nat. Prod. 2022, 85, 2363-2371.

4. T. Scheele, T. Neudecker, "Investigating the accuracy of density functional methods for molecules in electric fields", J. Chem. Phys.2023, 159, 124111.

5. T. Scheele, T. Neudecker, "Using Oriented External Electric Fields to Manipulate Rupture Forces of Mechanophores",  Phys. Chem. Chem. Phys., 2023, 25, 28070-28077.

6. P. Gliese, Y. Apparius, T. Scheele, E. Lork, T. Neudecker, A. Staubitz, "Synthesis and crystal structure of 2-(anthracen-9-yl)-1-(tert-butyl­di­methyl­sil­yl)-3,6-di­hydro-1λ4,2λ4-aza­borinine", Acta Cryst. 2023, E79

7. M. Damrath, T. Scheele, D. Duvinage, T. Neudecker, B. J. Nachtsheim, “Chiral Triazole-substituted Iodonium Salts in Enantioselective Halogen Bond Catalysis”, ChemRxiv 2024, DOI: 10.26434/chemrxiv-2024-kkrjl.

8. T. Scheele, T. Neudecker, “On the Interplay Between Force, Temperature, and Electric Fields in the Rupture Process of Mechanophores”, ChemPhysChem 2024, 25, e202400648