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 
LibreCat: /record/37710
DOI: 10.1021/acsomega.2c00948

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 &;amp; Interfaces, 14(41), 47255–47261.https://doi.org/10.1021/acsami.2c13352 
LibreCat: /record/37681
DOI: 10.1021/acsami.2c13352

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 
LibreCat: /record/40423
DOI: 10.1039/d2ra02032g

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 
LibreCat: /record/40425
DOI: 10.1021/acs.jpca.1c09179

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 V<sub>B</sub><sup>–</sup> Spin States in hBN. Nano Letters, 22(7), 2718–2724.https://doi.org/10.1021/acs.nanolett.1c04610 
LibreCat: /record/37713
DOI: 10.1021/acs.nanolett.1c04610

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 
LibreCat: /record/33965
DOI: 10.1103/PhysRevMaterials.6.105401

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 
LibreCat: /record/31254
DOI: 10.1103/PhysRevB.105.205118

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 
LibreCat: /record/27375
DOI: 10.1016/j.ces.2021.117357

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 
LibreCat: /record/28942
DOI: 10.1016/j.ijheatmasstransfer.2021.122465

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: /record/44235

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 
LibreCat: /record/30591
DOI: 10.1016/j.ces.2021.117414

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.
LibreCat: /record/33739

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.
LibreCat: /record/33493
arXiv: 2209.12747

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 
LibreCat: /record/46193
DOI: 10.1145/3492805.3492808

Kühne, T., Plessl, C., Schade, R., &; Schütt, O. (2022). CK on the road to exascale. In arXiv:2205.14741.
LibreCat: /record/32404
arXiv: 2205.14741

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 
LibreCat: /record/33226
DOI: 10.1103/PhysRevResearch.4.033160

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.
LibreCat: /record/46275
arXiv: 2209.12747

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 
LibreCat: /record/33684
DOI: 10.1016/j.parco.2022.102920

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 
LibreCat: /record/27364
DOI: 10.1016/j.jpdc.2021.10.007

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.
LibreCat: /record/33471