Wu, X., Kenter, T., Schade, R., Kühne, T., &; Plessl, C. (2023). Computing and Compressing Electron Repulsion Integrals on FPGAs. 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 162–173.https://doi.org/10.1109/FCCM57271.2023.00026 

Schade, R., Kenter, T., Elgabarty, H., Lass, M., Kühne, T., &; Plessl, C. (2023). Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. The International Journal of High Performance Computing Applications, Article 109434202311776.https://doi.org/10.1177/10943420231177631 

Nowakowski, M., Huber-Gedert, M., Elgabarty, H., Kubicki, J., Kertem, A., Lindner, N., Khakhulin, D., Lima, F. A., Choi, T.-K., Biednov, M., Piergies, N., Zalden, P., Kubicek, K., Rodriguez-Fernandez, A., Salem, M. A., Kühne, T., Gawelda, W., &; Bauer, M. (2023). Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. In arxiv.

Balos, V., Kaliannan, N. K., Elgabarty, H., Wolf, M., Kühne, T., &; Sajadi, M. (2022). Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. Nature Chemistry, 14(9), 1031–1037.https://doi.org/10.1038/s41557-022-00977-2 

Zhang, R., Ruan, W., Yu, J., Gao, L., Berger, H., Forró, L., Watanabe, K., Taniguchi, T., Ranjbar, A., Belosludov, R. V., Kühne, T., Bahramy, M. S., &; Xi, X. (2022). Second-harmonic generation in atomically thin &;mml:math xmlns:mml="http://www..org/1998/Math/MathML"&;&;mml:mn&;1&;/mml:mn&;&;mml:mi&;T&;/mml:mi&;&;mml:mtext&;&;/mml:mtext&;&;mml:mi&;Ti&;/mml:mi&;&;mml:msub&;&;mml:mrow&;&;mml:mi&;Se&;/mml:mi&;&;/mml:mrow&;&;mml:mn&;2&;/mml:mn&;&;/mml:msub&;&;/mml:math&; and its possible origin from charge density wave transitions. Physical Review B, 105(8), Article 085409.https://doi.org/10.1103/physrevb.105.085409 

Khazaei, M., Ranjbar, A., Kang, Y., Liang, Y., Khaledialidusti, R., Bae, S., Raebiger, H., Wang, V., Han, M. J., Mizoguchi, H., Bahramy, M. S., Kühne, T., Belosludov, R. V., Ohno, K., &; Hosono, H. (2022). Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators. Advanced Functional Materials, 32(20), Article 2110930.https://doi.org/10.1002/adfm.202110930 

Schulze Lammers, B., López-Salas, N., Stein Siena, J., Mirhosseini, H., Yesilpinar, D., Heske, J. J., Kühne, T., Fuchs, H., Antonietti, M., &; Mönig, H. (2022). Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. ACS Nano, 16(9), 14284–14296.https://doi.org/10.1021/acsnano.2c04439 

Henao Aristizabal, A., Gohar, Y., Whilhelm, R., &; Kühne, T. (2022). On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations. American Chemical Society (ACS).

Khajehpasha, E. R., Finkler, J. A., Kühne, T., &; Ghasemi, A. (2022). CEN: Improved charge equilibration via neural network technique. Physical Review B, 105(14), Article 144106.https://doi.org/10.1103/physrevb.105.144106 

Elizabeth, A., Sahoo, S. K., Phirke, H., Kodalle, T., Kühne, T., Audinot, J.-N., Wirtz, T., Redinger, A., Kaufmann, C. A., Mirhosseini, H., &; Mönig, H. (2022). Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se<sub>2</sub> Solar Cell Absorbers. ACS Applied Materials &;amp; Interfaces, 14(29), 34101–34112.https://doi.org/10.1021/acsami.2c08257 

Raghuwanshi, M., Chugh, M., Sozzi, G., Kanevce, A., Kühne, T., Mirhosseini, H., Wuerz, R., &; CojocaruMirédin, O. (2022). Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            ThinFilm Solar Cells. Advanced Materials, 34(37), Article 2203954.https://doi.org/10.1002/adma.202203954 

Ibaceta-Jaña, J., Chugh, M., Novikov, A. S., Mirhosseini, H., Kühne, T., Szyszka, B., Wagner, M. R., &; Muydinov, R. (2022). Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C, 126(38), 16215–16226.https://doi.org/10.1021/acs.jpcc.2c02984 

Lepre, E., Heske, J. J., Nowakowski, M., Scoppola, E., Zizak, I., Heil, T., Kühne, T., Antonietti, M., López-Salas, N., &; Albero, J. (2022). Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid. Nano Energy, 97, Article 107191.https://doi.org/10.1016/j.nanoen.2022.107191 

Balos, V., Kaliannan, N. K., Elgabarty, H., Wolf, M., Kühne, T., &; Sajadi, M. (2022). Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. LibreCat University.https://doi.org/10.5281/ZENODO.6514905 

Odziomek, M., Giusto, P., Kossmann, J., Tarakina, N. V., Heske, J. J., Rivadeneira, S. M., Keil, W., Schmidt, C., Mazzanti, S., Savateev, O., PerdigónToro, L., Neher, D., Kühne, T., Antonietti, M., &; LópezSalas, N. (2022). “Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor. Advanced Materials, 34(40), Article 2206405.https://doi.org/10.1002/adma.202206405 

de los Arcos, T., Weinberger, C., Zysk, F., Raj Damerla, V., Kollmann, S., Vieth, P., Tiemann, M., Kühne, T., &; Grundmeier, G. (2022). Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS. Applied Surface Science, 604, Article 154525.https://doi.org/10.1016/j.apsusc.2022.154525 

Weinberger, C., Zysk, F., Hartmann, M., Kaliannan, N., Keil, W., Kühne, T., &; Tiemann, M. (2022). The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. Advanced Materials Interfaces, 9(20), Article 2200245.https://doi.org/10.1002/admi.202200245 

Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F.,  Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era. In arXiv:2209.12747.

Kühne, T., Plessl, C., Schade, R., &; Schütt, O. (2022). CK on the road to exascale. In arXiv:2205.14741.

Schade, R., Bauer, C., Tamoev, K., Mazur, L., Plessl, C., &; Kühne, T. (2022). Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys. Rev. Research, 4, 033160.https://doi.org/10.1103/PhysRevResearch.4.033160