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782 Publications
2022 | Journal Article | LibreCat-ID: 33484 | 
DC Ionic Conductivity in KTP and Its Isomorphs: Properties, Methods for Suppression, and Its Connection to Gray Tracking
L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.
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L. Padberg, V. Quiring, A. Bocchini, M. Santandrea, U. Gerstmann, W.G. Schmidt, C. Silberhorn, C. Eigner, Crystals 12 (2022) 1359.
2022 | Conference Abstract | LibreCat-ID: 33485
CFD-Based Investigation of the Packing Microstructure Influence on Droplet Behavior and Film Flow
C. Dechert, E. Kenig, in: Proceedings of the 12th International Conference Distillation & Absorption 2022, 2022.
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C. Dechert, E. Kenig, in: Proceedings of the 12th International Conference Distillation & Absorption 2022, 2022.
2022 | Journal Article | LibreCat-ID: 33990
RadioML Meets FINN: Enabling Future RF Applications With FPGA Streaming Architectures
F. Jentzsch, Y. Umuroglu, A. Pappalardo, M. Blott, M. Platzner, IEEE Micro 42 (2022) 125–133.
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F. Jentzsch, Y. Umuroglu, A. Pappalardo, M. Blott, M. Platzner, IEEE Micro 42 (2022) 125–133.
2022 | Journal Article | LibreCat-ID: 26627 |
Quasiparticle energies and optical response of RbTiOPO4 and KTiOAsO4
S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022).
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S. Neufeld, A. Schindlmayr, W.G. Schmidt, Journal of Physics: Materials 5 (2022).
2022 | Journal Article | LibreCat-ID: 37656
Clean and Hydrogen‐Adsorbed AlInP(001) Surfaces: Structures and Electronic Properties
L.J. Glahn, I.A. Ruiz Alvarado, S. Neufeld, M.A. Zare Pour, A. Paszuk, D. Ostheimer, S. Shekarabi, O. Romanyuk, D.C. Moritz, J.P. Hofmann, W. Jaegermann, T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 259 (2022).
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L.J. Glahn, I.A. Ruiz Alvarado, S. Neufeld, M.A. Zare Pour, A. Paszuk, D. Ostheimer, S. Shekarabi, O. Romanyuk, D.C. Moritz, J.P. Hofmann, W. Jaegermann, T. Hannappel, W.G. Schmidt, Physica Status Solidi (b) 259 (2022).
2022 | Journal Article | LibreCat-ID: 37710
Water/InP(001) from Density Functional Theory
I.A. Ruiz Alvarado, W.G. Schmidt, ACS Omega 7 (2022) 19355–19364.
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| DOI
I.A. Ruiz Alvarado, W.G. Schmidt, ACS Omega 7 (2022) 19355–19364.
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.
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| 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).
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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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T. Kühne, C. Plessl, R. Schade, O. Schütt, ArXiv:2205.14741 (2022).