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727 Publications
2022 | Journal Article | LibreCat-ID: 37710
Ruiz Alvarado, I. A., & Schmidt, W. G. (2022). Water/InP(001) from Density Functional Theory. ACS Omega, 7(23), 19355–19364. https://doi.org/10.1021/acsomega.2c00948
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| DOI
2022 | Journal Article | LibreCat-ID: 37681
Moritz, D. C., Ruiz Alvarado, I. A., Zare Pour, M. A., Paszuk, A., Frieß, T., Runge, E., Hofmann, J. P., Hannappel, T., Schmidt, W. G., & Jaegermann, W. (2022). P-Terminated InP (001) Surfaces: Surface Band Bending and Reactivity to Water. ACS Applied Materials & Interfaces, 14(41), 47255–47261. https://doi.org/10.1021/acsami.2c13352
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| DOI
2022 | Journal Article | LibreCat-ID: 40423
Bauch, F., Dong, C.-D., & Schumacher, S. (2022). Protonation-induced charge transfer and polaron formation in organic semiconductors doped by Lewis acids. RSC Advances, 12(22), 13999–14006. https://doi.org/10.1039/d2ra02032g
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| DOI
2022 | Journal Article | LibreCat-ID: 40425
Bathe, T., Dong, C.-D., & Schumacher, S. (2022). Microscopic Study of Molecular Double Doping. The Journal of Physical Chemistry A, 126(13), 2075–2081. https://doi.org/10.1021/acs.jpca.1c09179
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| DOI
2022 | Journal Article | LibreCat-ID: 37713
Murzakhanov, F. F., Mamin, G. V., Orlinskii, S. B., Gerstmann, U., Schmidt, W. G., Biktagirov, T., Aharonovich, I., Gottscholl, A., Sperlich, A., Dyakonov, V., & Soltamov, V. A. (2022). Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– Spin States in hBN. Nano Letters, 22(7), 2718–2724. https://doi.org/10.1021/acs.nanolett.1c04610
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| DOI
2022 | Journal Article | LibreCat-ID: 33965 | 
Bocchini, A., Gerstmann, U., Bartley, T., Steinrück, H.-G., Henkel, G., & Schmidt, W. G. (2022). Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory. Phys. Rev. Materials, 6, 105401. https://doi.org/10.1103/PhysRevMaterials.6.105401
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2022 | Journal Article | LibreCat-ID: 31254
Bocchini, A., Gerstmann, U., & Schmidt, W. G. (2022). Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT. Phys. Rev. B, 105, 205118. https://doi.org/10.1103/PhysRevB.105.205118
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| DOI
2022 | Journal Article | LibreCat-ID: 27375
Schulz, A. M., Wecker, C., Inguva, V., Lopatin, A. S., & Kenig, E. Y. (2022). A PLIC-based method for species mass transfer at free fluid interfaces. Chemical Engineering Science, 250. https://doi.org/10.1016/j.ces.2021.117357
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2022 | Journal Article | LibreCat-ID: 28942
Wecker, C., Schulz, A. M., Heine, J., Bart, H. J., & Kenig, E. Y. (2022). Droplet formation –a numerical investigation of liquid-liquid systems with consideration of Marangoni convection. International Journal of Heat and Mass Transfer, 188. https://doi.org/10.1016/j.ijheatmasstransfer.2021.122465
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| DOI
2022 | Journal Article | LibreCat-ID: 44235
Inguva, V., Kenig, E. Y., & Perot, J. B. (2022). A front-tracking method for two-phase flow simulation with no spurious currents. Journal of Computational Physics, 456, Article 1110066.
LibreCat
2022 | Journal Article | LibreCat-ID: 30591
Bertling, R., Hack, M., Ausner, I., Horschitz, B., Bernemann, S. A., & Kenig, E. (2022). Modelling film and rivulet flows on microstructured surfaces using CFD methods. Chemical Engineering Science, 251, Article 117414. https://doi.org/10.1016/j.ces.2021.117414
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2022 | Conference Paper | LibreCat-ID: 33739 |
Bondarenko, A., Wolska, M., Heindorf, S., Blübaum, L., Ngonga Ngomo, A.-C., Stein, B., Braslavski, P., Hagen, M., & Potthast, M. (2022). CausalQA: A Benchmark for Causal Question Answering. Proceedings of the 29th International Conference on Computational Linguistics, 3296–3308.
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2022 | Preprint | LibreCat-ID: 33493
Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., … Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era. In arXiv:2209.12747.
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| arXiv
2022 | Conference Paper | LibreCat-ID: 46193 |
Karp, M., Podobas, A., Kenter, T., Jansson, N., Plessl, C., Schlatter, P., & Markidis, S. (2022). 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. https://doi.org/10.1145/3492805.3492808
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2022 | Preprint | LibreCat-ID: 32404
Kühne, T., Plessl, C., Schade, R., & Schütt, O. (2022). CP2K on the road to exascale. In arXiv:2205.14741.
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| arXiv
2022 | Journal Article | LibreCat-ID: 33226 |
Schade, R., Bauer, C., Tamoev, K., Mazur, L., Plessl, C., & Kühne, T. (2022). Parallel quantum chemistry on noisy intermediate-scale quantum computers. Phys. Rev. Research, 4, 033160. https://doi.org/10.1103/PhysRevResearch.4.033160
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2022 | Preprint | LibreCat-ID: 46275
Gavini, V., Baroni, S., Blum, V., Bowler, D. R., Buccheri, A., Chelikowsky, J. R., Das, S., Dawson, W., Delugas, P., Dogan, M., Draxl, C., Galli, G., Genovese, L., Giannozzi, P., Giantomassi, M., Gonze, X., Govoni, M., Gulans, A., Gygi, F., … Perez, D. (2022). Roadmap on Electronic Structure Codes in the Exascale Era. In arXiv:2209.12747.
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| arXiv
2022 | Journal Article | LibreCat-ID: 33684 |
Schade, R., Kenter, T., Elgabarty, H., Lass, M., Schütt, O., Lazzaro, A., Pabst, H., Mohr, S., Hutter, J., Kühne, T., & Plessl, C. (2022). Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms. Parallel Computing, 111, Article 102920. https://doi.org/10.1016/j.parco.2022.102920
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2022 | Journal Article | LibreCat-ID: 27364
Meyer, M., Kenter, T., & Plessl, C. (2022). 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. https://doi.org/10.1016/j.jpdc.2021.10.007
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| DOI
2022 | Conference Paper | LibreCat-ID: 33471
Heitkämper, J., Schmalenstroeer, J., & Haeb-Umbach, R. (n.d.). Neural Network Based Carrier Frequency Offset Estimation From Speech Transmitted Over High Frequency Channels. Proceedings of the 30th European Signal Processing Conference (EUSIPCO). 30th European Signal Processing Conference (EUSIPCO), Belgrad.
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