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727 Publications
2022 | Journal Article | LibreCat-ID: 37710
I. A. Ruiz Alvarado and W. G. Schmidt, “Water/InP(001) from Density Functional Theory,” ACS Omega, vol. 7, no. 23, pp. 19355–19364, 2022, doi: 10.1021/acsomega.2c00948.
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| DOI
2022 | Journal Article | LibreCat-ID: 37681
D. C. Moritz et al., “P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water,” ACS Applied Materials & Interfaces, vol. 14, no. 41, pp. 47255–47261, 2022, doi: 10.1021/acsami.2c13352.
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| DOI
2022 | Journal Article | LibreCat-ID: 40423
F. Bauch, C.-D. Dong, and S. Schumacher, “Protonation-induced charge transfer and polaron formation in organic semiconductors doped by Lewis acids,” RSC Advances, vol. 12, no. 22, pp. 13999–14006, 2022, doi: 10.1039/d2ra02032g.
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| DOI
2022 | Journal Article | LibreCat-ID: 40425
T. Bathe, C.-D. Dong, and S. Schumacher, “Microscopic Study of Molecular Double Doping,” The Journal of Physical Chemistry A, vol. 126, no. 13, pp. 2075–2081, 2022, doi: 10.1021/acs.jpca.1c09179.
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| DOI
2022 | Journal Article | LibreCat-ID: 37713
F. F. Murzakhanov et al., “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN,” Nano Letters, vol. 22, no. 7, pp. 2718–2724, 2022, doi: 10.1021/acs.nanolett.1c04610.
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| DOI
2022 | Journal Article | LibreCat-ID: 33965 | 
A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, and W. G. Schmidt, “Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory,” Phys. Rev. Materials, vol. 6, p. 105401, 2022, doi: 10.1103/PhysRevMaterials.6.105401.
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2022 | Journal Article | LibreCat-ID: 31254
A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT,” Phys. Rev. B, vol. 105, p. 205118, 2022, doi: 10.1103/PhysRevB.105.205118.
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| DOI
2022 | Journal Article | LibreCat-ID: 27375
A. M. Schulz, C. Wecker, V. Inguva, A. S. Lopatin, and E. Y. Kenig, “A PLIC-based method for species mass transfer at free fluid interfaces,” Chemical Engineering Science, vol. 250, 2022, doi: 10.1016/j.ces.2021.117357.
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| DOI
2022 | Journal Article | LibreCat-ID: 28942
C. Wecker, A. M. Schulz, J. Heine, H. J. Bart, and E. Y. Kenig, “Droplet formation –a numerical investigation of liquid-liquid systems with consideration of Marangoni convection,” International Journal of Heat and Mass Transfer, vol. 188, 2022, doi: 10.1016/j.ijheatmasstransfer.2021.122465.
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| DOI
2022 | Journal Article | LibreCat-ID: 44235
V. Inguva, E. Y. Kenig, and J. B. Perot, “A front-tracking method for two-phase flow simulation with no spurious currents,” Journal of Computational Physics, vol. 456, Art. no. 1110066, 2022.
LibreCat
2022 | Journal Article | LibreCat-ID: 30591
R. Bertling, M. Hack, I. Ausner, B. Horschitz, S. A. Bernemann, and E. Kenig, “Modelling film and rivulet flows on microstructured surfaces using CFD methods,” Chemical Engineering Science, vol. 251, Art. no. 117414, 2022, doi: 10.1016/j.ces.2021.117414.
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2022 | Conference Paper | LibreCat-ID: 33739 |
A. Bondarenko et al., “CausalQA: A Benchmark for Causal Question Answering,” in Proceedings of the 29th International Conference on Computational Linguistics, 2022, pp. 3296–3308.
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2022 | Conference Paper | LibreCat-ID: 46193 |
M. Karp et al., “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges,” 2022, doi: 10.1145/3492805.3492808.
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2022 | Preprint | LibreCat-ID: 32404
T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CP2K on the road to exascale,” arXiv:2205.14741. 2022.
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| arXiv
2022 | Journal Article | LibreCat-ID: 33226 |
R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel quantum chemistry on noisy intermediate-scale quantum computers,” Phys. Rev. Research, vol. 4, p. 033160, 2022, doi: 10.1103/PhysRevResearch.4.033160.
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2022 | Journal Article | LibreCat-ID: 33684 |
R. Schade et al., “Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms,” Parallel Computing, vol. 111, Art. no. 102920, 2022, doi: 10.1016/j.parco.2022.102920.
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2022 | Journal Article | LibreCat-ID: 27364
M. Meyer, T. Kenter, and C. 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, doi: 10.1016/j.jpdc.2021.10.007.
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| DOI
2022 | Conference Paper | LibreCat-ID: 33471
J. Heitkämper, J. Schmalenstroeer, and R. Haeb-Umbach, “Neural Network Based Carrier Frequency Offset Estimation From Speech Transmitted Over High Frequency Channels,” presented at the 30th European Signal Processing Conference (EUSIPCO), Belgrad.
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