Publications by MPCDF

Yu, J.; Wang, Z.; Saksena, A.; Wei, S.; Wei, Y.; Colnaghi, T.; Marek, A.; Rampp, M.; Song, M.; Gault, B. et al.; Li, Y.: 3D deep learning for enhanced atom probe tomography analysis of nanoscale microstructures. Acta Materialia 278, 120280 (2024)

Kokott, S.; Merz, F.; Yao, Y.; Carbogno, C.; Rossi, M.; Havu, V.; Rampp, M.; Scheffler, M.; Blum, V.: Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms. The Journal of Chemical Physics 161 (2), 024112 (2024)

Bauer, S.; Benner, P.; Bereau, T.; Blum, V.; Boley, M.; Carbogno, C.; Catlow, C. R. A.; Dehm, G.; Eibl, S.; Ernstorfer, R. et al.; Fekete, Á.; Foppa, L.; Fratzl, P.; Freysoldt, C.; Gault, B.; Ghiringhelli, L. M.; Giri, S. K.; Gladyshev, A.; Goyal, P.; Hattrick-Simpers, J.; Kabalan, L.; Karpov, P.; Khorrami, M. S.; Koch, C. T.; Kokott, S.; Kosch, T.; Kowalec, I.; Kremer, K.; Leitherer, A.; Li, Y.; Liebscher, C. H.; Logsdail, A. J.; Lu, Z.; Luong, F.; Marek, A.; Merz, F.; Mianroodi, J. R.; Neugebauer, J.; Pei, Z.; Purcell, T. A. R.; Raabe, D.; Rampp, M.; Rossi, M.; Rost, J.-M.; Saal, J.; Saalmann, U.; Sasidhar, K. N.; Saxena, A.; Sbailò, L.; Scheidgen, M.; Schloz, M.; Schmidt, D. F.; Teshuva, S.; Trunschke, A.; Wei, Y.; Weikum, G.; Xian, R. P.; Yao, Y.; Yin, J.; Zhao, M.; Scheffler, M.: Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering 32 (6), 063301 (2024)

Wlazlowski, G.; Forbes, M. M.; Sarkar, S. R.; Marek, A.; Szpindler, M.: Fermionic quantum turbulence: Pushing the limits of high-performance computing. PNAS Nexus 3 (5), pgae160 (2024)

Ryu, T.; Seoane, P. A.; Taylor, A. M.; Ohlmann, S. T.: Collisions of red giants in galactic nuclei. Monthly Notices of the Royal Astronomical Society 528 (4), pp. 6193 - 6209 (2024)

Tsai, Y.-X.; Chang, N.-E.; Reuter, K.; Chang, H.-T.; Yang, T.-J.; von Bülow, S.; Sehrawat, V.; Zerrouki, N.; Tuffery, M.; Gecht, M. et al.; Grothaus, I. L.; Ciacchi, L. C.; Wang, Y.-S.; Hsu, M.-F.; Khoo, K.-H.; Hummer, G.; Hsu, S.-T. D.; Hanus, C.; Sikora, M.: Rapid simulation of glycoprotein structures by grafting and steric exclusion of glycan conformer libraries. Cell 187 (5), pp. 1296 - 1311 (2024)

Arnold, E.; Berg-Weiß, A.; Grossmann, Y. V.; Grummann, M.; Hachinger, S.; Klopova, O.; Leiminger, L.; Munke, J.; Spenger, M.; Zastrow, T. et al.; Wachtler, T.; Wolter, C.: RDMUC: Various Approaches to Research Data Repositories in Munich. ABI Technik 44 (1), pp. 28 - 38 (2024)

Morán-Fraile, J.; Röpke, F. K.; Pakmor, R.; Aloy, M. A.; Ohlmann, S. T.; Schneider, F. R. N.; Leidi, G.; Lioutas, G.: Self-consistent magnetohydrodynamic simulation of jet launching in a neutron star – white dwarf merger. Astronomy and Astrophysics 681, A41 (2024)

Li, Y.; Wei, Y.; Wang, Z.; Liu, X.; Colnaghi, T.; Han, L.; Rao, Z.; Zhou, X.; Huber, L.; Dsouza, R. et al.; Gong, Y.; Neugebauer, J.; Marek, A.; Rampp, M.; Bauer, S.; Li, H.; Baker, I.; Gault, L. T. S. .: Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography. Nature Communications 14 (1), 7410 (2023)

Rao, Z.; Li, Y.; Zhang, H.; Colnaghi, T.; Marek, A.; Rampp, M.; Gault, B.: Direct recognition of crystal structures via three-dimensional convolutional neural networks with high accuracy and tolerance to random displacements and missing atoms. Scripta Materialia 234, 115542 (2023)

Schild, N.; Räth, M.; Eibl, S.; Hallatschek, K.; Kormann, K.: A performance portable implementation of the semi-Lagrangian algorithm in six dimensions. Computer Physics Communications 295, 108973 (2023)

Albar, E. I.; Bonafé, F. P.; Kosheleva, V. P.; Ohlmann, S. T.; Rubio, H. A. .: Time-resolved plasmon-assisted generation of optical-vortex pulses. Scientific Reports 13 (1), 14748 (2023)

Muñoz, P. A.; Jain, N.; Farzalipour Tabriz, M.; Rampp, M.; Büchner, J.: Electron inertia effects in 3D hybrid-kinetic collisionless plasma turbulence. Physics of Plasmas 30, 092302 (2023)

Vance, J.; Xu, Z.-H.; Tretyakov, N.; Stuehn, T.; Rampp, M.; Eibl, S.; Junghans, C.; Brinkmann, A.: Code modernization strategies for short-range non-bonded molecular dynamics simulations. Computer Physics Communications 290, 108760 (2023)

Lu, H.; Koknat, G.; Yao, Y.; Hao, J.; Qin, X.; Xiao, C.; Song, R.; Merz, F.; Rampp, M.; Kokott, S. et al.; Carbogno, C.; Li, T.; Teeter, G.; Scheffler, M.; Berry, J. J.; Mitzi, D. B.; Blackburn, J. L.; Blum, V.; Beard, M. C.: Electronic impurity doping of a 2D hybrid lead iodide perovskite by Bi and Sn. PRX Energy 2 (2), 023010 (2023)

Meyer, D. M.-A.; Pohl, M.; Petrov, M.; Egberts, K.: Mixing of materials in magnetized core-collapse supernova remnants. Monthly Notices of the Royal Astronomical Society 521 (4), pp. 5354 - 5371 (2023)

Weiland, M.; Bilato, R.; Sieglin, B.; Felici, F.; Giannone, L.; Kudlacek, O.; Rampp, M.; Scheffer, M.; Treutterer, W.; Zehetbauer, T. et al.; the ASDEX Upgrade Team; the EUROfusion MST Team: Real-time implementation of the high-fidelity NBI code RABBIT into the discharge control system of ASDEX Upgrade. Nuclear Fusion 63 (6), 066013 (2023)

Mou, T.; Gupta, V. K.; Farzalipour Tabriz, M.; Frauenheim, T.; Deák, P.: Size of electron polarons in anatase TiO₂ and their role in photocatalysis. Physical Review B 107 (23), 155127 (2023)

Morán-Fraile, J.; Schneider, F. R. N.; Röpke, F. K.; Ohlmann, S. T.; Pakmor, R.; Soultanis, T.; Bauswein, A.: Gravitational wave emission from dynamical stellar interactions. Astronomy and Astrophysics 672, A9 (2023)

Dharmawardena, T. E.; Bailer-Jones, C. A. L.; Fouesneau, M.; Foreman-Mackey, D.; Coronica, P.; Colnaghi, T.; Müller, T.; Henshaw, J.: The three-dimensional structure of galactic molecular cloud complexes out to 2.5 kpc. Monthly Notices of the Royal Astronomical Society 519 (1), pp. 228 - 247 (2023)