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83 Publications
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2023 | Conference Paper | LibreCat-ID: 43228
Wu, Xin, Tobias Kenter, Robert Schade, Thomas Kühne, and Christian Plessl. “Computing and Compressing Electron Repulsion Integrals on FPGAs.” In 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM), 162–73, 2023. https://doi.org/10.1109/FCCM57271.2023.00026.
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2023 | Journal Article | LibreCat-ID: 45361 | 
Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Thomas Kühne, and Christian Plessl. “Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics.” The International Journal of High Performance Computing Applications, 2023. https://doi.org/10.1177/10943420231177631.
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2023 | Preprint | LibreCat-ID: 40982
Nowakowski, Michał, Marina Huber-Gedert, Hossam Elgabarty, Jacek Kubicki, Ahmet Kertem, Natalia Lindner, Dimitry Khakhulin, et al. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Arxiv, 2023.
LibreCat
2022 | Journal Article | LibreCat-ID: 34300
Balos, Vasileios, Naveen Kumar Kaliannan, Hossam Elgabarty, Martin Wolf, Thomas Kühne, and Mohsen Sajadi. “Time-Resolved Terahertz–Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water.” Nature Chemistry 14, no. 9 (2022): 1031–37. https://doi.org/10.1038/s41557-022-00977-2.
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2022 | Journal Article | LibreCat-ID: 33679
Zhang, Ruiming, Wei Ruan, Junyao Yu, Libo Gao, Helmuth Berger, László Forró, Kenji Watanabe, et al. “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, no. 8 (2022). https://doi.org/10.1103/physrevb.105.085409.
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2022 | Journal Article | LibreCat-ID: 33682
Khazaei, Mohammad, Ahmad Ranjbar, Yoon‐Gu Kang, Yunye Liang, Rasoul Khaledialidusti, Soungmin Bae, Hannes Raebiger, et al. “Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators.” Advanced Functional Materials 32, no. 20 (2022). https://doi.org/10.1002/adfm.202110930.
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2022 | Journal Article | LibreCat-ID: 33676
Schulze Lammers, Bertram, Nieves López-Salas, Julya Stein Siena, Hossein Mirhosseini, Damla Yesilpinar, Julian Joachim Heske, Thomas Kühne, Harald Fuchs, Markus Antonietti, and Harry Mönig. “Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks.” ACS Nano 16, no. 9 (2022): 14284–96. https://doi.org/10.1021/acsnano.2c04439.
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2022 | Preprint | LibreCat-ID: 33678
Henao Aristizabal, Andres, Yomna Gohar, René Whilhelm, and Thomas Kühne. “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), 2022.
LibreCat
2022 | Journal Article | LibreCat-ID: 33680
Khajehpasha, Ehsan Rahmatizad, Jonas A. Finkler, Thomas Kühne, and Alireza Ghasemi. “CENT2: Improved Charge Equilibration via Neural Network Technique.” Physical Review B 105, no. 14 (2022). https://doi.org/10.1103/physrevb.105.144106.
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2022 | Journal Article | LibreCat-ID: 33686
Elizabeth, Amala, Sudhir K. Sahoo, Himanshu Phirke, Tim Kodalle, Thomas Kühne, Jean-Nicolas Audinot, Tom Wirtz, et al. “Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers.” ACS Applied Materials & Interfaces 14, no. 29 (2022): 34101–12. https://doi.org/10.1021/acsami.2c08257.
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2022 | Journal Article | LibreCat-ID: 33689
Raghuwanshi, Mohit, Manjusha Chugh, Giovanna Sozzi, Ana Kanevce, Thomas Kühne, Hossein Mirhosseini, Roland Wuerz, and Oana Cojocaru‐Mirédin. “Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells.” Advanced Materials 34, no. 37 (2022). https://doi.org/10.1002/adma.202203954.
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2022 | Journal Article | LibreCat-ID: 33690
Ibaceta-Jaña, Josefa, Manjusha Chugh, Alexander S. Novikov, Hossein Mirhosseini, Thomas Kühne, Bernd Szyszka, Markus R. Wagner, and Ruslan Muydinov. “Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds?” The Journal of Physical Chemistry C 126, no. 38 (2022): 16215–26. https://doi.org/10.1021/acs.jpcc.2c02984.
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2022 | Journal Article | LibreCat-ID: 33683
Lepre, Enrico, Julian Joachim Heske, Michal Nowakowski, Ernesto Scoppola, Ivo Zizak, Tobias Heil, Thomas Kühne, Markus Antonietti, Nieves López-Salas, and Josep Albero. “Ni-Based Electrocatalysts for Unconventional CO2 Reduction Reaction to Formic Acid.” Nano Energy 97 (2022). https://doi.org/10.1016/j.nanoen.2022.107191.
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2022 | Research Data | LibreCat-ID: 33688
Balos, Vasileios, Naveen Kumar Kaliannan, Hossam Elgabarty, Martin Wolf, Thomas Kühne, and Mohsen Sajadi. Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water. LibreCat University, 2022. https://doi.org/10.5281/ZENODO.6514905.
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2022 | Journal Article | LibreCat-ID: 33687
Odziomek, Mateusz, Paolo Giusto, Janina Kossmann, Nadezda V. Tarakina, Julian Joachim Heske, Salvador M. Rivadeneira, Waldemar Keil, et al. “‘Red Carbon’: A Rediscovered Covalent Crystalline Semiconductor.” Advanced Materials 34, no. 40 (2022). https://doi.org/10.1002/adma.202206405.
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2022 | Journal Article | LibreCat-ID: 33691
Arcos, Teresa de los, Christian Weinberger, Frederik Zysk, Varun Raj Damerla, Sabrina Kollmann, Pascal Vieth, Michael Tiemann, Thomas Kühne, and Guido Grundmeier. “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 (2022). https://doi.org/10.1016/j.apsusc.2022.154525.
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2022 | Journal Article | LibreCat-ID: 33685 |
Weinberger, Christian, Frederik Zysk, Marc Hartmann, Naveen Kaliannan, Waldemar Keil, Thomas Kühne, and Michael Tiemann. “The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity.” Advanced Materials Interfaces 9, no. 20 (2022). https://doi.org/10.1002/admi.202200245.
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2022 | Preprint | LibreCat-ID: 32404
Kühne, Thomas, Christian Plessl, Robert Schade, and Ole Schütt. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022.
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| arXiv
2022 | Journal Article | LibreCat-ID: 33226 |
Schade, Robert, Carsten Bauer, Konstantin Tamoev, Lukas Mazur, Christian Plessl, and Thomas Kühne. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” Phys. Rev. Research 4 (2022): 033160. https://doi.org/10.1103/PhysRevResearch.4.033160.
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