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776 Publications
2022 | Journal Article | LibreCat-ID: 37681
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 & Interfaces 14 (2022) 47255–47261.
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| DOI
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 & Interfaces 14 (2022) 47255–47261.
2022 | Journal Article | LibreCat-ID: 40423
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.
LibreCat
| DOI
F. Bauch, C.-D. Dong, S. Schumacher, RSC Advances 12 (2022) 13999–14006.
2022 | Journal Article | LibreCat-ID: 40425
Microscopic Study of Molecular Double Doping
T. Bathe, C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry A 126 (2022) 2075–2081.
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| DOI
T. Bathe, C.-D. Dong, S. Schumacher, The Journal of Physical Chemistry A 126 (2022) 2075–2081.
2022 | Journal Article | LibreCat-ID: 37713
Electron–Nuclear Coherent Coupling and Nuclear Spin Readout through Optically Polarized VB– 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.
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| DOI
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.
2022 | Journal Article | LibreCat-ID: 33965 | 
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.
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A. Bocchini, U. Gerstmann, T. Bartley, H.-G. Steinrück, G. Henkel, W.G. Schmidt, Phys. Rev. Materials 6 (2022) 105401.
2022 | Journal Article | LibreCat-ID: 31254
Oxygen vacancies in KTiOPO_4: Optical absorption from hybrid DFT
A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.
LibreCat
| DOI
A. Bocchini, U. Gerstmann, W.G. Schmidt, Phys. Rev. B 105 (2022) 205118.
2022 | Journal Article | LibreCat-ID: 27375
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).
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| DOI
A.M. Schulz, C. Wecker, V. Inguva, A.S. Lopatin, E.Y. Kenig, Chemical Engineering Science 250 (2022).
2022 | Journal Article | LibreCat-ID: 28942
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).
LibreCat
| DOI
C. Wecker, A.M. Schulz, J. Heine, H.J. Bart, E.Y. Kenig, International Journal of Heat and Mass Transfer 188 (2022).
2022 | Journal Article | LibreCat-ID: 44235
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).
LibreCat
V. Inguva, E.Y. Kenig, J.B. Perot, Journal of Computational Physics 456 (2022).
2022 | Journal Article | LibreCat-ID: 30591
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).
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| DOI
R. Bertling, M. Hack, I. Ausner, B. Horschitz, S.A. Bernemann, E. Kenig, Chemical Engineering Science 251 (2022).
2022 | Conference Paper | LibreCat-ID: 33739 |
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.
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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.
2022 | Preprint | LibreCat-ID: 33493
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).
LibreCat
| arXiv
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).
2022 | Conference Paper | LibreCat-ID: 46193 |
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.
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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.
2022 | Preprint | LibreCat-ID: 32404
CP2K on the road to exascale
T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).
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| arXiv
T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).
2022 | Journal Article | LibreCat-ID: 33226 |
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.
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R. Schade, C. Bauer, K. Tamoev, L. Mazur, C. Plessl, T. Kühne, Phys. Rev. Research 4 (2022) 033160.
2022 | Preprint | LibreCat-ID: 46275
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).
LibreCat
| arXiv
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).
2022 | Journal Article | LibreCat-ID: 33684 |
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).
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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).
2022 | Journal Article | LibreCat-ID: 27364
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).
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| DOI
M. Meyer, T. Kenter, C. Plessl, Journal of Parallel and Distributed Computing (2022).
2022 | Report | LibreCat-ID: 49113
Pre-Training And Self-Training For Sound Event Detection In Domestic Environments
J. Ebbers, R. Haeb-Umbach, Pre-Training And Self-Training For Sound Event Detection In Domestic Environments, 2022.
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J. Ebbers, R. Haeb-Umbach, Pre-Training And Self-Training For Sound Event Detection In Domestic Environments, 2022.
2022 | Conference Paper | LibreCat-ID: 33509
Far-field Calculation from magnetic Huygens Box Data using the Boundary Element Method
C. Marschalt, D. Schroder, S. Lange, U. Hilleringmann, C. Hedayat, H. Kuhn, D. Sievers, J. Förstner, in: 2022 Smart Systems Integration (SSI), IEEE, Grenoble, France, 2022.
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C. Marschalt, D. Schroder, S. Lange, U. Hilleringmann, C. Hedayat, H. Kuhn, D. Sievers, J. Förstner, in: 2022 Smart Systems Integration (SSI), IEEE, Grenoble, France, 2022.