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83 Publications
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2020 | Journal Article | LibreCat-ID: 17376
Schöppe, P., Schönherr, S., Chugh, M., Mirhosseini, H., Jackson, P., Wuerz, R., Ritzer, M., Johannes, A., Martínez-Criado, G., Wisniewski, W., Schwarz, T., T. Plass, C., Hafermann, M., Kühne, T., S. Schnohr, C., & Ronning, C. (2020). Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy, 71, 104622. https://doi.org/10.1016/j.nanoen.2020.104622
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 34302
Elgabarty, H., Kampfrath, T., Bonthuis, D. J., Balos, V., Kaliannan, N. K., Loche, P., Netz, R. R., Wolf, M., Kühne, T., & Sajadi, M. (2020). Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances, 6(17). https://doi.org/10.1126/sciadv.aay7074
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 34301
Elgabarty, H., & Kühne, T. (2020). Tumbling with a limp: local asymmetry in water’s hydrogen bond network and its consequences. Physical Chemistry Chemical Physics, 22(19), 10397–10411. https://doi.org/10.1039/c9cp06960g
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 33646
Majumdar, I., Sahoo, S. K., Parvan, V., Mirhosseini, H., Chacko, B., Wang, Y., Greiner, D., Kühne, T., Schlatmann, R., & Lauermann, I. (2020). Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science, 538, Article 148085. https://doi.org/10.1016/j.apsusc.2020.148085
LibreCat
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2020 | Journal Article | LibreCat-ID: 33647
Kossmann, J., Piankova, D., Tarakina, N. V., Heske, J. J., Kühne, T., Schmidt, J., Antonietti, M., & López-Salas, N. (2020). Guanine condensates as covalent materials and the concept of cryptopores. Carbon, 172, 497–505. https://doi.org/10.1016/j.carbon.2020.10.047
LibreCat
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2020 | Journal Article | LibreCat-ID: 41024
Gujt, J., Zimmer, P., Zysk, F., Süß, V., Felser, C., Bauer, M., & Kühne, T. (2020). Water structure near the surface of Weyl semimetals as catalysts in photocatalytic proton reduction. Structural Dynamics, 7(3), Article 034101. https://doi.org/10.1063/4.0000008
LibreCat
| DOI
2020 | Journal Article | LibreCat-ID: 16277 | 
Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), Article 194103. https://doi.org/10.1063/5.0007045
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| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass, M., Schade, R., Kühne, T., & Plessl, C. (2020). A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–1140. https://doi.org/10.1109/SC41405.2020.00084
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| arXiv
2020 | Journal Article | LibreCat-ID: 12878 |
Rengaraj, V., Lass, M., Plessl, C., & Kühne, T. (2020). Accurate Sampling with Noisy Forces from Approximate Computing. Computation, 8(2), Article 39. https://doi.org/10.3390/computation8020039
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| arXiv
2019 | Journal Article | LibreCat-ID: 13225
Clark, T., Heske, J. J., & Kühne, T. (2019). Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem, 20(0), 1–6. https://doi.org/10.1002/cphc.201900839
LibreCat
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2019 | Journal Article | LibreCat-ID: 13236
Walczak, R., Savateev, A., Heske, J. J., Tarakina, N. V., Sahoo, S., Epping, J. D., … Oschatz, M. (2019). Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels. https://doi.org/10.1039/C9SE00486F
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 15723
Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T., Becerril-Romero, I., Pérez-Rodríguez, A., Kaufmann, C. A., & Izquierdo-Roca, V. (2019). Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C, 1285–1291. https://doi.org/10.1021/acs.jpcc.9b08781
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 15726
Chugh, M., Kühne, T., & Mirhosseini, S. H. (2019). Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces, 14821–14829. https://doi.org/10.1021/acsami.9b02158
LibreCat
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2019 | Journal Article | LibreCat-ID: 15725
Kormath Madam Raghupathy, R., Kühne, T., Henkelman, G., & Mirhosseini, H. (2019). Alkali Atoms Diffusion Mechanism in CuInSe 2 Explained by Kinetic Monte Carlo Simulations. Advanced Theory and Simulations, Article 1900036. https://doi.org/10.1002/adts.201900036
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 34303
Elgabarty, H., Kaliannan, N. K., & Kühne, T. (2019). Enhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports, 9(1), Article 10002. https://doi.org/10.1038/s41598-019-46449-5
LibreCat
| DOI
2019 | Journal Article | LibreCat-ID: 21
Richters, D., Lass, M., Walther, A., Plessl, C., & Kühne, T. (2019). A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics, 25(2), 564–585. https://doi.org/10.4208/cicp.OA-2018-0053
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 20
Lass, M., Kühne, T., & Plessl, C. (2018). Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters, 10(2), 33–36. https://doi.org/10.1109/LES.2017.2760923
LibreCat
| DOI
| arXiv
2018 | Journal Article | LibreCat-ID: 13209
Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., & Mirhosseini, H. (2018). Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. J. Phys. Chem. C, 122(37), 21202–21209. https://doi.org/10.1021/acs.jpcc.8b06709
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13210
Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., & Mirhosseini, H. (2018). Database screening of ternary chalcogenides for p-type transparent conductors. Chemistry of Materials, 30(19), 6794–6800. https://doi.org/10.1021/acs.chemmater.8b02719
LibreCat
| DOI
2018 | Journal Article | LibreCat-ID: 13208
Kormath Madam Raghupathy, R., Kühne, T., Felser, C., & Mirhosseini, H. (2018). Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations. Journal of Materials Chemistry C, 6(3), 541–549. https://doi.org/10.1039/C7TC05311H
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