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83 Publications
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2023 | Conference Paper | LibreCat-ID: 43228
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
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2023 | Journal Article | LibreCat-ID: 45361 | 
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
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2023 | Preprint | LibreCat-ID: 40982
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.
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2022 | Journal Article | LibreCat-ID: 34300
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
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2022 | Journal Article | LibreCat-ID: 33679
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.w3.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
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2022 | Journal Article | LibreCat-ID: 33682
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
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2022 | Journal Article | LibreCat-ID: 33676
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
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2022 | Preprint | LibreCat-ID: 33678
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
2022 | Journal Article | LibreCat-ID: 33680
Khajehpasha, E. R., Finkler, J. A., Kühne, T., & Ghasemi, A. (2022). CENT2: Improved charge equilibration via neural network technique. Physical Review B, 105(14), Article 144106. https://doi.org/10.1103/physrevb.105.144106
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2022 | Journal Article | LibreCat-ID: 33686
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)Se2 Solar Cell Absorbers. ACS Applied Materials & Interfaces, 14(29), 34101–34112. https://doi.org/10.1021/acsami.2c08257
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2022 | Journal Article | LibreCat-ID: 33689
Raghuwanshi, M., Chugh, M., Sozzi, G., Kanevce, A., Kühne, T., Mirhosseini, H., Wuerz, R., & Cojocaru‐Mirédin, O. (2022). Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells. Advanced Materials, 34(37), Article 2203954. https://doi.org/10.1002/adma.202203954
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2022 | Journal Article | LibreCat-ID: 33690
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
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2022 | Journal Article | LibreCat-ID: 33683
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
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2022 | Research Data | LibreCat-ID: 33688
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
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2022 | Journal Article | LibreCat-ID: 33687
Odziomek, M., Giusto, P., Kossmann, J., Tarakina, N. V., Heske, J. J., Rivadeneira, S. M., Keil, W., Schmidt, C., Mazzanti, S., Savateev, O., Perdigón‐Toro, L., Neher, D., Kühne, T., Antonietti, M., & López‐Salas, N. (2022). “Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor. Advanced Materials, 34(40), Article 2206405. https://doi.org/10.1002/adma.202206405
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2022 | Journal Article | LibreCat-ID: 33691
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
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2022 | Journal Article | LibreCat-ID: 33685 |
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
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2022 | Preprint | LibreCat-ID: 33493
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.
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| arXiv
2022 | Preprint | LibreCat-ID: 32404
Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road to exascale. In arXiv:2205.14741.
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2022 | Journal Article | LibreCat-ID: 33226 |
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
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