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 
LibreCat: /record/43228
DOI: 10.1109/FCCM57271.2023.00026
arXiv: 2303.13632

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 
LibreCat: /record/45361
DOI: 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.
LibreCat: /record/40982

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 
LibreCat: /record/34300
DOI: 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 
LibreCat: /record/33679
DOI: 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 
LibreCat: /record/33682
DOI: 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 
LibreCat: /record/33676
DOI: 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).
LibreCat: /record/33678

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 
LibreCat: /record/33680
DOI: 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 
LibreCat: /record/33686
DOI: 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 
LibreCat: /record/33689
DOI: 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 
LibreCat: /record/33690
DOI: 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 
LibreCat: /record/33683
DOI: 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 
LibreCat: /record/33688
DOI: 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 
LibreCat: /record/33687
DOI: 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 
LibreCat: /record/33691
DOI: 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 
LibreCat: /record/33685
DOI: 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.
LibreCat: /record/33493
arXiv: 2209.12747

Kühne, T., Plessl, C., Schade, R., &; Schütt, O. (2022). CK on the road to exascale. In arXiv:2205.14741.
LibreCat: /record/32404
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 
LibreCat: /record/33226
DOI: 10.1103/PhysRevResearch.4.033160