I. A. Ruiz Alvarado and W. G. Schmidt, “Water/InP(001) from Density Functional Theory,”10.1021/acsomega.2c00948__ACS Omega, vol. 7, no. 23, pp. 19355–19364, 2022, doi:10.1021/acsomega.2c00948 .
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DOI: 10.1021/acsomega.2c00948

D. C. Moritz et al., “P-Terminated InP(001) Surfaces: Surface Band Bending and Reactivity to Water,”10.1021/acsami.2c13352__ACS Applied Materials &;amp; Interfaces, vol. 14, no. 41, pp. 47255–47261, 2022, doi:10.1021/acsami.2c13352 .
LibreCat: /record/37681
DOI: 10.1021/acsami.2c13352

F. Bauch, C.-D. Dong, and S. Schumacher, “Protonation-induced charge transfer and polaron formation in organic semiconductors doped by Lewis acids,”10.1039/d2ra02032g__RSC Advances, vol. 12, no. 22, pp. 13999–14006, 2022, doi:10.1039/d2ra02032g .
LibreCat: /record/40423
DOI: 10.1039/d2ra02032g

T. Bathe, C.-D. Dong, and S. Schumacher, “Microscopic Study of Molecular Double Doping,”10.1021/acs.jpca.1c09179__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: 10.1021/acs.jpca.1c09179

F. F. Murzakhanov et al., “Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN,”10.1021/acs.nanolett.1c04610__Nano Letters, vol. 22, no. 7, pp. 2718–2724, 2022, doi:10.1021/acs.nanolett.1c04610 .
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DOI: 10.1021/acs.nanolett.1c04610

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,”10.1103/PhysRevMaterials.6.105401__Phys. Rev. Materials, vol. 6, p. 105401, 2022, doi:10.1103/PhysRevMaterials.6.105401 .
LibreCat: /record/33965
DOI: 10.1103/PhysRevMaterials.6.105401

A. Bocchini, U. Gerstmann, and W. G. Schmidt, “Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT,”10.1103/PhysRevB.105.205118__Phys. Rev. B, vol. 105, p. 205118, 2022, doi:10.1103/PhysRevB.105.205118 .
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DOI: 10.1103/PhysRevB.105.205118

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,”10.1016/j.ces.2021.117357__Chemical Engineering Science, vol. 250, 2022, doi:10.1016/j.ces.2021.117357 .
LibreCat: /record/27375
DOI: 10.1016/j.ces.2021.117357

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,”10.1016/j.ijheatmasstransfer.2021.122465__International Journal of Heat and Mass Transfer, vol. 188, 2022, doi:10.1016/j.ijheatmasstransfer.2021.122465 .
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DOI: 10.1016/j.ijheatmasstransfer.2021.122465

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: /record/44235

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,”10.1016/j.ces.2021.117414__Chemical Engineering Science, vol. 251, Art. no. 117414, 2022, doi:10.1016/j.ces.2021.117414 .
LibreCat: /record/30591
DOI: 10.1016/j.ces.2021.117414

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.
LibreCat: /record/33739

V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale Era,” arXiv:2209.12747. 2022.
LibreCat: /record/33493
arXiv: 2209.12747

M. Karp et al., “A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges,”10.1145/3492805.3492808__2022, doi:10.1145/3492805.3492808 .
LibreCat: /record/46193
DOI: 10.1145/3492805.3492808

T. Kühne, C. Plessl, R. Schade, and O. Schütt, “CK on the road to exascale,” arXiv:2205.14741. 2022.
LibreCat: /record/32404
arXiv: 2205.14741

R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, and T. Kühne, “Parallel quantum chemistry on noisy intermediate-scale quantum computers,”10.1103/PhysRevResearch.4.033160__Phys. Rev. Research, vol. 4, p. 033160, 2022, doi:10.1103/PhysRevResearch.4.033160 .
LibreCat: /record/33226
DOI: 10.1103/PhysRevResearch.4.033160

V. Gavini et al., “Roadmap on Electronic Structure Codes in the Exascale Era,” arXiv:2209.12747. 2022.
LibreCat: /record/46275
arXiv: 2209.12747

R. Schade et al., “Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms,”10.1016/j.parco.2022.102920__Parallel Computing, vol. 111, Art. no. 102920, 2022, doi:10.1016/j.parco.2022.102920 .
LibreCat: /record/33684
DOI: 10.1016/j.parco.2022.102920

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,”10.1016/j.jpdc.2021.10.007__Journal of Parallel and Distributed Computing, 2022, doi:10.1016/j.jpdc.2021.10.007 .
LibreCat: /record/27364
DOI: 10.1016/j.jpdc.2021.10.007

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.
LibreCat: /record/33471