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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. Computing and Compressing Electron Repulsion Integrals on FPGAs. In: 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM). ; 2023:162-173. doi: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. Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics. The International Journal of High Performance Computing Applications. Published online 2023. doi:10.1177/10943420231177631
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2023 | Preprint | LibreCat-ID: 40982
Nowakowski M, Huber-Gedert M, Elgabarty H, et al. Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. arxiv. Published online 2023.
LibreCat
2022 | Journal Article | LibreCat-ID: 34300
Balos V, Kaliannan NK, Elgabarty H, Wolf M, Kühne T, Sajadi M. Time-resolved terahertz–Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water. Nature Chemistry. 2022;14(9):1031-1037. doi:10.1038/s41557-022-00977-2
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2022 | Journal Article | LibreCat-ID: 33679
Zhang R, Ruan W, Yu J, 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. 2022;105(8). doi:10.1103/physrevb.105.085409
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2022 | Journal Article | LibreCat-ID: 33682
Khazaei M, Ranjbar A, Kang Y, et al. Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators. Advanced Functional Materials. 2022;32(20). doi:10.1002/adfm.202110930
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2022 | Journal Article | LibreCat-ID: 33676
Schulze Lammers B, López-Salas N, Stein Siena J, et al. Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. ACS Nano. 2022;16(9):14284-14296. doi:10.1021/acsnano.2c04439
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2022 | Preprint | LibreCat-ID: 33678
Henao Aristizabal A, Gohar Y, Whilhelm R, Kühne T. On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations. Published online 2022.
LibreCat
2022 | Journal Article | LibreCat-ID: 33680
Khajehpasha ER, Finkler JA, Kühne T, Ghasemi A. CENT2: Improved charge equilibration via neural network technique. Physical Review B. 2022;105(14). doi:10.1103/physrevb.105.144106
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2022 | Journal Article | LibreCat-ID: 33686
Elizabeth A, Sahoo SK, Phirke H, et al. Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers. ACS Applied Materials & Interfaces. 2022;14(29):34101-34112. doi:10.1021/acsami.2c08257
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2022 | Journal Article | LibreCat-ID: 33689
Raghuwanshi M, Chugh M, Sozzi G, et al. Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells. Advanced Materials. 2022;34(37). doi:10.1002/adma.202203954
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2022 | Journal Article | LibreCat-ID: 33690
Ibaceta-Jaña J, Chugh M, Novikov AS, et al. Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C. 2022;126(38):16215-16226. doi:10.1021/acs.jpcc.2c02984
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2022 | Journal Article | LibreCat-ID: 33683
Lepre E, Heske JJ, Nowakowski M, et al. Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid. Nano Energy. 2022;97. doi:10.1016/j.nanoen.2022.107191
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2022 | Research Data | LibreCat-ID: 33688
Balos V, Kaliannan NK, Elgabarty H, Wolf M, Kühne T, Sajadi M. Time Resolved THz-Raman Spectroscopy Reveals That Cations and Anions Distinctly Modify Intermolecular Interactions of Water. LibreCat University; 2022. doi:10.5281/ZENODO.6514905
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2022 | Journal Article | LibreCat-ID: 33687
Odziomek M, Giusto P, Kossmann J, et al. “Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor. Advanced Materials. 2022;34(40). doi:10.1002/adma.202206405
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2022 | Journal Article | LibreCat-ID: 33691
de los Arcos T, Weinberger C, Zysk F, et al. 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. 2022;604. doi:10.1016/j.apsusc.2022.154525
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2022 | Journal Article | LibreCat-ID: 33685 |
Weinberger C, Zysk F, Hartmann M, et al. The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity. Advanced Materials Interfaces. 2022;9(20). doi:10.1002/admi.202200245
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2022 | Preprint | LibreCat-ID: 32404
Kühne T, Plessl C, Schade R, Schütt O. CP2K on the road to exascale. arXiv:220514741. Published online 2022.
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2022 | Journal Article | LibreCat-ID: 33226 |
Schade R, Bauer C, Tamoev K, Mazur L, Plessl C, Kühne T. Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys Rev Research. 2022;4:033160. doi:10.1103/PhysRevResearch.4.033160
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