Water/InP(001) from Density Functional Theory
I.A. Ruiz Alvarado, W.G. Schmidt, ACS Omega 7 (2022) 19355–19364.

P-Terminated InP(001) Surfaces: Surface Band Bending and Reactivity to Water
D.C. Moritz, I.A. Ruiz Alvarado, M.A. Zare Pour, A. Paszuk, T. Frieß, E. Runge, J.P. Hofmann, T. Hannappel, W.G. Schmidt, W. Jaegermann, ACS Applied Materials &;amp; Interfaces 14 (2022) 47255–47261.

Protonation-induced charge transfer and polaron formation in organic semiconductors doped by Lewis acids
F. Bauch, C.-D. Dong, S. Schumacher, RSC Advances 12 (2022) 13999–14006.

Microscopic Study of Molecular Double Doping
T. Bathe, C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry A 126 (2022) 2075–2081.

Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized V<sub>B</sub><sup>–</sup> Spin States in hBN
F.F. Murzakhanov, G.V. Mamin, S.B. Orlinskii, U. Gerstmann, W.G. Schmidt, T. Biktagirov, I. Aharonovich, A. Gottscholl, A. Sperlich, V. Dyakonov, V.A. Soltamov, Nano Letters 22 (2022) 2718–2724.

Electrochemical performance of KTiOAsO_4 (KTA) in potassium-ion batteries from density-functional theory
A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt, Phys. Rev. Materials 6 (2022) 105401.

Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT
A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.

A PLIC-based method for species mass transfer at free fluid interfaces
A.M. Schulz, C. Wecker, V. Inguva, A.S. Lopatin, E.Y. Kenig, Chemical Engineering Science 250 (2022).

Droplet formation –a numerical investigation of liquid-liquid systems with consideration of Marangoni convection
C. Wecker, A.M. Schulz, J. Heine, H.J. Bart, E.Y. Kenig, International Journal of Heat and Mass Transfer 188 (2022).

A front-tracking method for two-phase flow simulation with no spurious currents
V. Inguva, E.Y. Kenig, J.B. Perot, Journal of Computational Physics 456 (2022).

Modelling film and rivulet flows on microstructured surfaces using CFD methods
R. Bertling, M. Hack, I. Ausner, B. Horschitz, S.A. Bernemann, E. Kenig, Chemical Engineering Science 251 (2022).

CausalQA: A Benchmark for Causal Question Answering
A. Bondarenko, M. Wolska, S. Heindorf, L. Blübaum, A.-C. Ngonga Ngomo, B. Stein, P. Braslavski, M. Hagen, M. Potthast, in: Proceedings of the 29th International Conference on Computational Linguistics, International Committee on Computational Linguistics, Gyeongju, Republic of Korea, 2022, pp. 3296–3308.

Roadmap on Electronic Structure Codes in the Exascale Era
V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D. Perez, ArXiv:2209.12747 (2022).

A High-Fidelity Flow Solver for Unstructured Meshes on Field-Programmable Gate Arrays: Design, Evaluation, and Future Challenges
M. Karp, A. Podobas, T. Kenter, N. Jansson, C. Plessl, P. Schlatter, S. Markidis, in: International Conference on High Performance Computing in Asia-Pacific Region, ACM, 2022.

CK on the road to exascale
T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).

Parallel quantum chemistry on noisy intermediate-scale quantum computers
R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev. Research 4 (2022) 033160.

Roadmap on Electronic Structure Codes in the Exascale Era
V. Gavini, S. Baroni, V. Blum, D.R. Bowler, A. Buccheri, J.R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J.M. Herbert, S. Kokott, T. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J.E. Pask, C. Plessl, L.E. Ratcliff, R.M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T.L. Windus, Q. Xu, V.W.-Z. Yu, D. Perez, ArXiv:2209.12747 (2022).

Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms
R. Schade, T. Kenter, H. Elgabarty, M. Lass, O. Schütt, A. Lazzaro, H. Pabst, S. Mohr, J. Hutter, T. Kühne, C. Plessl, Parallel Computing 111 (2022).

In-depth FPGA Accelerator Performance Evaluation with Single Node Benchmarks from the HPC Challenge Benchmark Suite for Intel and Xilinx FPGAs using OpenCL
M. Meyer, T. Kenter, C. Plessl, Journal of Parallel and Distributed Computing (2022).

Neural Network Based Carrier Frequency Offset Estimation From Speech Transmitted Over High Frequency Channels
J. Heitkämper, J. Schmalenstroeer, R. Haeb-Umbach, in: Proceedings of the 30th European Signal Processing Conference (EUSIPCO), Belgrad, n.d.