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727 Publications
2022 | Journal Article | LibreCat-ID: 37710
Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density Functional Theory.” ACS Omega 7, no. 23 (2022): 19355–64. https://doi.org/10.1021/acsomega.2c00948.
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2022 | Journal Article | LibreCat-ID: 37681
Moritz, Dominik Christian, Isaac Azahel Ruiz Alvarado, Mohammad Amin Zare Pour, Agnieszka Paszuk, Tilo Frieß, Erich Runge, Jan P. Hofmann, Thomas Hannappel, Wolf Gero Schmidt, and Wolfram Jaegermann. “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water.” ACS Applied Materials & Interfaces 14, no. 41 (2022): 47255–61. https://doi.org/10.1021/acsami.2c13352.
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2022 | Journal Article | LibreCat-ID: 40423
Bauch, Fabian, Chuan-Ding Dong, and Stefan Schumacher. “Protonation-Induced Charge Transfer and Polaron Formation in Organic Semiconductors Doped by Lewis Acids.” RSC Advances 12, no. 22 (2022): 13999–6. https://doi.org/10.1039/d2ra02032g.
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2022 | Journal Article | LibreCat-ID: 40425
Bathe, Thomas, Chuan-Ding Dong, and Stefan Schumacher. “Microscopic Study of Molecular Double Doping.” The Journal of Physical Chemistry A 126, no. 13 (2022): 2075–81. https://doi.org/10.1021/acs.jpca.1c09179.
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| DOI
2022 | Journal Article | LibreCat-ID: 37713
Murzakhanov, Fadis F., Georgy Vladimirovich Mamin, Sergei Borisovich Orlinskii, Uwe Gerstmann, Wolf Gero Schmidt, Timur Biktagirov, Igor Aharonovich, et al. “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in HBN.” Nano Letters 22, no. 7 (2022): 2718–24. https://doi.org/10.1021/acs.nanolett.1c04610.
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2022 | Journal Article | LibreCat-ID: 33965 | 
Bocchini, Adriana, Uwe Gerstmann, Tim Bartley, Hans-Georg Steinrück, Gerald Henkel, and Wolf Gero Schmidt. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials 6 (2022): 105401. https://doi.org/10.1103/PhysRevMaterials.6.105401.
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2022 | Journal Article | LibreCat-ID: 31254
Bocchini, Adriana, Uwe Gerstmann, and Wolf Gero Schmidt. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” Phys. Rev. B 105 (2022): 205118. https://doi.org/10.1103/PhysRevB.105.205118.
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2022 | Journal Article | LibreCat-ID: 27375
Schulz, Andreas Markus, Christian Wecker, Venkatesh Inguva, Alexey S. Lopatin, and Eugeny Y. Kenig. “A PLIC-Based Method for Species Mass Transfer at Free Fluid Interfaces.” Chemical Engineering Science 250 (2022). https://doi.org/10.1016/j.ces.2021.117357.
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2022 | Journal Article | LibreCat-ID: 28942
Wecker, Christian, Andreas Markus Schulz, Jens Heine, Hans Jörg Bart, and Eugeny Y. Kenig. “Droplet Formation –a Numerical Investigation of Liquid-Liquid Systems with Consideration of Marangoni Convection.” International Journal of Heat and Mass Transfer 188 (2022). https://doi.org/10.1016/j.ijheatmasstransfer.2021.122465.
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2022 | Journal Article | LibreCat-ID: 44235
Inguva, Venkatesh, Eugeny Y. Kenig, and J. Blair Perot. “A Front-Tracking Method for Two-Phase Flow Simulation with No Spurious Currents.” Journal of Computational Physics 456 (2022).
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2022 | Journal Article | LibreCat-ID: 30591
Bertling, René, M. Hack, I. Ausner, B. Horschitz, Sören Antonius Bernemann, and Eugeny Kenig. “Modelling Film and Rivulet Flows on Microstructured Surfaces Using CFD Methods.” Chemical Engineering Science 251 (2022). https://doi.org/10.1016/j.ces.2021.117414.
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2022 | Conference Paper | LibreCat-ID: 33739 |
Bondarenko, Alexander, Magdalena Wolska, Stefan Heindorf, Lukas Blübaum, Axel-Cyrille Ngonga Ngomo, Benno Stein, Pavel Braslavski, Matthias Hagen, and Martin Potthast. “CausalQA: A Benchmark for Causal Question Answering.” In Proceedings of the 29th International Conference on Computational Linguistics, 3296–3308. Gyeongju, Republic of Korea: International Committee on Computational Linguistics, 2022.
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2022 | Conference Paper | LibreCat-ID: 46193 |
Karp, Martin, Artur Podobas, Tobias Kenter, Niclas Jansson, Christian Plessl, Philipp Schlatter, and Stefano Markidis. “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.” In International Conference on High Performance Computing in Asia-Pacific Region. ACM, 2022. https://doi.org/10.1145/3492805.3492808.
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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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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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2022 | Journal Article | LibreCat-ID: 33684 |
Schade, Robert, Tobias Kenter, Hossam Elgabarty, Michael Lass, Ole Schütt, Alfio Lazzaro, Hans Pabst, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing 111 (2022). https://doi.org/10.1016/j.parco.2022.102920.
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2022 | Journal Article | LibreCat-ID: 27364
Meyer, Marius, Tobias Kenter, and Christian Plessl. “In-Depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs Using OpenCL.” Journal of Parallel and Distributed Computing, 2022. https://doi.org/10.1016/j.jpdc.2021.10.007.
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2022 | Conference Paper | LibreCat-ID: 33471
Heitkämper, Jens, Joerg Schmalenstroeer, and Reinhold Haeb-Umbach. “Neural Network Based Carrier Frequency Offset Estimation From Speech Transmitted Over High Frequency Channels.” In Proceedings of the 30th European Signal Processing Conference (EUSIPCO). Belgrad, n.d.
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