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822 Publications
2022 | Journal Article | LibreCat-ID: 37656
Glahn, Luis Joel, et al. “Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties.” Physica Status Solidi (b), vol. 259, no. 11, 2200308, Wiley, 2022, doi:10.1002/pssb.202200308.
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| DOI
2022 | Journal Article | LibreCat-ID: 37710
Ruiz Alvarado, Isaac Azahel, and Wolf Gero Schmidt. “Water/InP(001) from Density Functional Theory.” ACS Omega, vol. 7, no. 23, American Chemical Society (ACS), 2022, pp. 19355–64, doi:10.1021/acsomega.2c00948.
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| DOI
2022 | Journal Article | LibreCat-ID: 37681
Moritz, Dominik Christian, et al. “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water.” ACS Applied Materials & Interfaces, vol. 14, no. 41, American Chemical Society (ACS), 2022, pp. 47255–61, doi:10.1021/acsami.2c13352.
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| DOI
2022 | Journal Article | LibreCat-ID: 40423
Bauch, Fabian, et al. “Protonation-Induced Charge Transfer and Polaron Formation in Organic Semiconductors Doped by Lewis Acids.” RSC Advances, vol. 12, no. 22, Royal Society of Chemistry (RSC), 2022, pp. 13999–4006, doi:10.1039/d2ra02032g.
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| DOI
2022 | Journal Article | LibreCat-ID: 40425
Bathe, Thomas, et al. “Microscopic Study of Molecular Double Doping.” The Journal of Physical Chemistry A, vol. 126, no. 13, American Chemical Society (ACS), 2022, pp. 2075–81, doi:10.1021/acs.jpca.1c09179.
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| DOI
2022 | Journal Article | LibreCat-ID: 33965 | 
Bocchini, Adriana, et al. “Electrochemical Performance of KTiOAsO_4 (KTA) in Potassium-Ion Batteries from Density-Functional Theory.” Phys. Rev. Materials, vol. 6, American Physical Society, 2022, p. 105401, doi:10.1103/PhysRevMaterials.6.105401.
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2022 | Journal Article | LibreCat-ID: 31254
Bocchini, Adriana, et al. “Oxygen Vacancies in KTiOPO_4: Optical Absorption from Hybrid DFT.” Phys. Rev. B, vol. 105, American Physical Society, 2022, p. 205118, doi:10.1103/PhysRevB.105.205118.
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| DOI
2022 | Journal Article | LibreCat-ID: 27375
Schulz, Andreas Markus, et al. “A PLIC-Based Method for Species Mass Transfer at Free Fluid Interfaces.” Chemical Engineering Science, vol. 250, Elsevier, 2022, doi:10.1016/j.ces.2021.117357.
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2022 | Journal Article | LibreCat-ID: 28942
Wecker, Christian, et al. “Droplet Formation –a Numerical Investigation of Liquid-Liquid Systems with Consideration of Marangoni Convection.” International Journal of Heat and Mass Transfer, vol. 188, ELSEVIER, 2022, doi:10.1016/j.ijheatmasstransfer.2021.122465.
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2022 | Journal Article | LibreCat-ID: 44235
Inguva, Venkatesh, et al. “A Front-Tracking Method for Two-Phase Flow Simulation with No Spurious Currents.” Journal of Computational Physics, vol. 456, 1110066, Elsevier, 2022.
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2022 | Journal Article | LibreCat-ID: 30591
Bertling, René, et al. “Modelling Film and Rivulet Flows on Microstructured Surfaces Using CFD Methods.” Chemical Engineering Science, vol. 251, 117414, Elsevier BV, 2022, doi:10.1016/j.ces.2021.117414.
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2022 | Conference Paper | LibreCat-ID: 33739 |
Bondarenko, Alexander, et al. “CausalQA: A Benchmark for Causal Question Answering.” Proceedings of the 29th International Conference on Computational Linguistics, International Committee on Computational Linguistics, 2022, pp. 3296–3308.
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2022 | Conference Paper | LibreCat-ID: 46193 |
Karp, Martin, et al. “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges.” International Conference on High Performance Computing in Asia-Pacific Region, ACM, 2022, doi:10.1145/3492805.3492808.
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2022 | Preprint | LibreCat-ID: 32404
Kühne, Thomas, et al. “CP2K on the Road to Exascale.” ArXiv:2205.14741, 2022.
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| arXiv
2022 | Journal Article | LibreCat-ID: 33226 |
Schade, Robert, et al. “Parallel Quantum Chemistry on Noisy Intermediate-Scale Quantum Computers.” Phys. Rev. Research, vol. 4, American Physical Society, 2022, p. 033160, doi:10.1103/PhysRevResearch.4.033160.
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2022 | Journal Article | LibreCat-ID: 33684 |
Schade, Robert, et al. “Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms.” Parallel Computing, vol. 111, 102920, Elsevier BV, 2022, doi:10.1016/j.parco.2022.102920.
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2022 | Journal Article | LibreCat-ID: 27364
Meyer, Marius, et al. “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, doi:10.1016/j.jpdc.2021.10.007.
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2022 | Report | LibreCat-ID: 49113
Ebbers, Janek, and Reinhold Haeb-Umbach. Pre-Training And Self-Training For Sound Event Detection In Domestic Environments. 2022.
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