Publications of NIC projects 2024

Allmann-Rahn, F. ; Lautenbach, S. ; Deisenhofer, M. ; Grauer, R.
The muphyII code: Multiphysics plasma simulation on large HPC systems
Computer Physics Communications 296, 109064 (2024), 10.1016/j.cpc.2023.109064

Arca sedda, Manuel ; Kamlah, Albrecht W H ; Spurzem, Rainer ; Rizzuto, Francesco Paolo ; Giersz, Mirek ; Naab, Thorsten ; Berczik, Peter
The dragon-II simulations – III. Compact binary mergers in clusters with up to 1 million stars: mass, spin, eccentricity, merger rate, and pair instability supernovae rate
Monthly Notices of the Royal Astronomical Society 528, 5140-5159 (2024), 10.1093/mnras/stad3951

Arca Sedda, Manuel ; Kamlah, Albrecht W H ; Spurzem, Rainer ; Giersz, Mirek ; Berczik, Peter ; Rastello, Sara ; Iorio, Giuliano ; Mapelli, Michela ; Gatto, Massimiliano ; Grebel, Eva K
The dragon-II simulations – I. Evolution of single and binary compact objects in star clusters with up to 1 million stars
Monthly Notices of the Royal Astronomical Society 528, 5119-5139 (2024), 10.1093/mnras/stad3952

Beduzzi, L. ; Vazza, F. ; Cuciti, V. ; Brunetti, G. ; Brüggen, M. ; Wittor, D.
Cosmological simulations of the generation of cluster-scale radio emission from turbulent re-acceleration
Astronomy & Astrophysics 690, A67 (2024), 10.1051/0004-6361/202450763

Berczik, P. ; Sobolenko, M. ; Ishchenko, M.
Dynamical evolution timescales for the triple supermassive black hole system in NGC 6240
Astronomy & Astrophysics 687, L18 (2024), 10.1051/0004-6361/202450141

Beringer, Tim ; Stock, Jakob ; Mazaheri, Arya ; Wolf, Felix
Dissecting Convolutional Neural Networks for Runtime and Scalability Prediction
Proceedings of the 53rd International Conference on Parallel Processing , 168-178 (2024), 10.1145/3673038.3673107

Borsányi, Szabolcs ; Fodor, Zoltán ; Guenther, Jana N. ; Katz, Sándor D. ; Parotto, Paolo ; Pásztor, Attila ; Pesznyák, Dávid ; Szabó, Kálmán K. ; Wong, Chik Him
Continuum-extrapolated high-order baryon fluctuations
Physical Review D 110, (2024), 10.1103/PhysRevD.110.L011501

Cassella, Gino ; Foulkes, W. M. C. ; Pfau, David ; Spencer, James S.
Neural network variational Monte Carlo for positronic chemistry
Nature Communications 15, (2024), 10.1038/s41467-024-49290-1

Chen, Ao ; Heyl, Markus
Empowering deep neural quantum states through efficient optimization
Zenodo , (2024), 10.5281/zenodo.7657551

Clemens, Jan ; Vogel, Bärbel ; Hoffmann, Lars ; Griessbach, Sabine ; Thomas, Nicole ; Fadnavis, Suvarna ; Müller, Rolf ; Peter, Thomas ; Ploeger, Felix
A multi-scenario Lagrangian trajectory analysis to identify source regions of the Asian tropopause aerosol layer on the Indian subcontinent in August 2016
Atmospheric Chemistry and Physics 24, 763-787 (2024), 10.5194/acp-24-763-2024

Colliard-Granero, André ; Gompou, Keusra A. ; Rodenbücher, Christian ; Malek, Kourosh ; Eikerling, Michael H. ; Eslamibidgoli, Mohammad J.
Deep learning-enhanced characterization of bubble dynamics in proton exchange membrane water electrolyzers
Physical Chemistry Chemical Physics 26, 14529-14537 (2024), 10.1039/d3cp05869g

Dupourqué, S. ; Clerc, N. ; Pointecouteau, E. ; Eckert, D. ; Gaspari, M. ; Lovisari, L. ; Pratt, G. W. ; Rasia, E. ; Rossetti, M. ; Vazza, F. ; Balboni, M. ; Bartalucci, I. ; Bourdin, H. ; De Luca, F. ; De Petris, M. ; Ettori, S. ; Ghizzardi, S. ; Mazzotta, P.
CHEX-MATE: Turbulence in the intra-cluster medium from X-ray surface brightness fluctuations
Astronomy & Astrophysics 687, A58 (2024), 10.1051/0004-6361/202348701

Elhatisari, Serdar ; Bovermann, Lukas ; Ma, Yuan-Zhuo ; Epelbaum, Evgeny ; Frame, Dillon ; Hildenbrand, Fabian ; Kim, Myungkuk ; Kim, Youngman ; Krebs, Hermann ; Lähde, Timo A. ; Lee, Dean ; Li, Ning ; Lu, Bing-Nan ; Meißner, Ulf-G. ; Rupak, Gautam ; Shen, Shihang ; Song, Young-Ho ; Stellin, Gianluca
Wavefunction matching for solving quantum many-body problems
Nature 630, 59-63 (2024), 10.1038/s41586-024-07422-z

Finger, C. ; Löer, K.
Depth of Sudden Velocity Changes Derived From Multi‐Mode Rayleigh Waves
Journal of Geophysical Research: Solid Earth 129, (2024), 10.1029/2023JB028322

Friedrich, J. ; Wilbert, M. ; Marino, R.
Nonlocal contributions to the turbulent cascade in magnetohydrodynamic plasmas
Physical Review E 109, (2024), 10.1103/PhysRevE.109.045208

Grumet, Manuel ; von Scarpatetti, Clara ; Bučko, Tomáš ; Egger, David A.
Delta Machine Learning for Predicting Dielectric Properties and Raman Spectra
The Journal of Physical Chemistry C 128, 6464-6470 (2024), 10.1021/acs.jpcc.4c00886

Hegner, Franziska S. ; Cohen, Adi ; Rudel, Stefan S. ; Kronawitter, Silva M. ; Grumet, Manuel ; Zhu, Xiangzhou ; Korobko, Roman ; Houben, Lothar ; Jiang, Chang‐Ming ; Schnick, Wolfgang ; Kieslich, Gregor ; Yaffe, Omer ; Sharp, Ian D. ; Egger, David A.
The Critical Role of Anharmonic Lattice Dynamics for Macroscopic Properties of the Visible Light Absorbing Nitride Semiconductor CuTaN2
Advanced Energy Materials 14, (2024), 10.1002/aenm.202303059

Li, Xinyue ; Wang, Qiang ; Danilov, Sergey ; Koldunov, Nikolay ; Liu, Caili ; Müller, Vasco ; Sidorenko, Dmitry ; Jung, Thomas
Eddy activity in the Arctic Ocean projected to surge in a warming world
Nature Climate Change 14, 156-162 (2024), 10.1038/s41558-023-01908-w

Lou, Wan Tong ; Sutterud, Halvard ; Cassella, Gino ; Foulkes, W. M. C. ; Knolle, Johannes ; Pfau, David ; Spencer, James S.
Neural Wave Functions for Superfluids
Physical Review X 14, (2024), 10.1103/PhysRevX.14.021030

Lübke, Jeremiah ; Effenberger, Frederic ; Wilbert, Mike ; Fichtner, Horst ; Grauer, Rainer
Towards synthetic magnetic turbulence with coherent structures
Europhysics Letters 146, 43001 (2024), 10.1209/0295-5075/ad438f

Mendes-Santos, T. ; Schmitt, M. ; Angelone, A. ; Rodriguez, A. ; Scholl, P. ; Williams, H. J. ; Barredo, D. ; Lahaye, T. ; Browaeys, A. ; Heyl, M. ; Dalmonte, M.
Wave-Function Network Description and Kolmogorov Complexity of Quantum Many-Body Systems
Physical Review X 14, (2024), 10.1103/PhysRevX.14.021029

Methorst, Jeroen ; van Hilten, Niek ; Hoti, Art ; Stroh, Kai Steffen ; Risselada, Herre Jelger
When Data Are Lacking: Physics-Based Inverse Design of Biopolymers Interacting with Complex, Fluid Phases
Journal of Chemical Theory and Computation 20, 1763-1776 (2024), 10.1021/acs.jctc.3c00874

Miyagawa, Takeru ; Krishnan, Namita ; Grumet, Manuel ; Baecker, Christian Reverón ; Kaiser, Waldemar ; Egger, David A.
Accurate description of ion migration in solid-state ion conductors from machine-learning molecular dynamics
Journal of Materials Chemistry A 12, 11344-11361 (2024), 10.1039/d4ta00452c

Montañez-Barrera, J A ; Willsch, Dennis ; Maldonado-Romo, A ; Michielsen, Kristel
Unbalanced penalization: a new approach to encode inequality constraints of combinatorial problems for quantum optimization algorithms
Quantum Science and Technology 9, 025022 (2024), 10.1088/2058-9565/ad35e4

Mtchedlidze, Salome ; Domínguez-Fernández, Paola ; Du, Xiaolong ; Carretti, Ettore ; Vazza, Franco ; O’Sullivan, Shane Patrick ; Brandenburg, Axel ; Kahniashvili, Tina
Intergalactic Medium Rotation Measure of Primordial Magnetic Fields
The Astrophysical Journal 977, 128 (2024), 10.3847/1538-4357/ad8dc5

Müller, Vasco ; Wang, Qiang ; Koldunov, Nikolay ; Danilov, Sergey ; Sidorenko, Dmitry ; Jung, Thomas
Variability of Eddy Kinetic Energy in the Eurasian Basin of the Arctic Ocean Inferred From a Model Simulation at 1‐km Resolution
Journal of Geophysical Research: Oceans 129, (2024), 10.1029/2023JC020139

Neyers, Christian ; Brockmann, Jan Martin
Radial surface currents from space: An opportunity for mean dynamic topography estimation?
Advances in Space Research , (2024), 10.1016/j.asr.2024.05.041

Nishiwaki, Kosuke ; Brunetti, Gianfranco ; Vazza, Franco ; Gheller, Claudio
Efficiency of Turbulent Reacceleration by Solenoidal Turbulence and Its Application to the Origin of Radio Megahalos in Cluster Outskirts
The Astrophysical Journal 961, 15 (2024), 10.3847/1538-4357/ad11ce

Nitsche, Valentin ; Höfner, Georg ; Kaiser, Jesko ; Gertzen, Christoph G.W. ; Seeger, Thomas ; Niessen, Karin V. ; Steinritz, Dirk ; Worek, Franz ; Gohlke, Holger ; Paintner, Franz F. ; Wanner, Klaus T.
MS Binding Assays with UNC0642 as reporter ligand for the MB327 binding site of the nicotinic acetylcholine receptor
Toxicology Letters 392, 94-106 (2024), 10.1016/j.toxlet.2024.01.003

Opel, Lana ; Schindelegger, Michael ; Ray, Richard D.
A likely role for stratification in long-term changes of the global ocean tides
Communications Earth & Environment 5, 261 (2024), 10.1038/s43247-024-01432-5

Pfau, David ; Axelrod, Simon ; Sutterud, Halvard ; von Glehn, Ingrid ; Spencer, James S.
Accurate computation of quantum excited states with neural networks
Science 385, (2024), 10.1126/science.adn0137

Rajpurohit, K. ; O’Sullivan, E. ; Schellenberger, G. ; Brienza, M. ; Vrtilek, J. M. ; Forman, W. ; David, L. P. ; Clarke, T. ; Botteon, A. ; Vazza, F. ; Giacintucci, S. ; Jones, C. ; Brüggen, M. ; Shimwell, T. W. ; Drabent, A. ; Loi, F. ; Loubser, S. I. ; Kolokythas, K. ; Babyk, I. ; Röttgering, H. J. A.
A Deep Dive into the NGC 741 Galaxy Group: Insights into a Spectacular Head-tail Radio Galaxy from VLA, MeerKAT, uGMRT, and LOFAR
The Astrophysical Journal 976, 64 (2024), 10.3847/1538-4357/ad8136

Rieger, Maximilian ; Reh, Moritz ; Gärttner, Martin
Sample-efficient estimation of entanglement entropy through supervised learning
Physical Review A 109, (2024), 10.1103/PhysRevA.109.012403

Scheel, Thomas ; Malgaretti, Paolo ; Harting, Jens
Enhancement of bubble transport in porous electrodes and catalysts
The Journal of Chemical Physics 160, (2024), 10.1063/5.0206381

Schulz, Sebastian ; Willsch, Dennis ; Michielsen, Kristel
Guided quantum walk
Physical Review Research 6, (2024), 10.1103/PhysRevResearch.6.013312

Schwade, Martin ; Schilcher, Maximilian J. ; Reverón Baecker, Christian ; Grumet, Manuel ; Egger, David A.
Temperature-transferable tight-binding model using a hybrid-orbital basis
The Journal of Chemical Physics 160, (2024), 10.1063/5.0197986

Sikorski, Philipp ; Thomas, Alec G R ; Bulanov, Stepan S ; Zepf, Matt ; Seipt, Daniel
Novel signatures of radiation reaction in electron–laser sidescattering
New Journal of Physics 26, 063011 (2024), 10.1088/1367-2630/ad4f06

Song, Jiaxing ; Shishkina, Olga ; Zhu, Xiaojue
Scaling regimes in rapidly rotating thermal convection at extreme Rayleigh numbers
Journal of Fluid Mechanics 984, (2024), 10.1017/jfm.2024.249

Song, Jiaxing ; Shishkina, Olga ; Zhu, Xiaojue
Direct numerical simulations of rapidly rotating Rayleigh–Bénard convection with Rayleigh number up to
Journal of Fluid Mechanics 989, (2024), 10.1017/jfm.2024.484

Sovetkin, Evgenii ; Gerber, Andreas ; Pieters, Bart E.
Fast Horizon Approximation: Impacts on Integrated Photovoltaic Irradiation Simulations
Solar RRL , (2024), 10.1002/solr.202400474

Sovetkin, Evgenii ; Gerber, Andreas ; Pieters, Bart E.
Improving horizon computation algorithm with quasirandom sequences
International Journal of Geographical Information Science , (2024), 10.1080/13658816.2024.2408751

Spencer, Russell K. W. ; Santos-Pérez, Isaac ; Rodríguez-Renovales, Izaro ; Martinez Galvez, Juan Manuel ; Shnyrova, Anna V. ; Müller, Marcus
Membrane fission via transmembrane contact
Nature Communications 15, (2024), 10.1038/s41467-024-47122-w

Spencer, Russell K.W. ; Smirnova, Yuliya G. ; Soleimani, Alireza ; Müller, Marcus
Transient pores in hemifusion diaphragms
Biophysical Journal , (2024), 10.1016/j.bpj.2024.06.009

The RQCD collaboration and the ALPHA collaboration ; Kuberski, Simon ; Joswig, Fabian ; Collins, Sara ; Heitger, Jochen ; Söldner, Wolfgang
D and Ds decay constants in Nf = 2 + 1 QCD with Wilson fermions
Journal of High Energy Physics 2024, (2024), 10.1007/JHEP07(2024)090

Tipp, Fabian P. ; Fraser, Kate ; Eslamibidgoli, Mohammad J. ; Malek, Kourosh ; Holdcroft, Steven ; Eikerling, Michael H.
Stability Descriptors for (Benz)imidazolium-Based Anion Exchange Membranes
Macromolecules 57, 1734-1743 (2024), 10.5281/zenodo.10184579

van Hilten, Niek ; Verwei, Nino ; Methorst, Jeroen ; Nase, Carsten ; Bernatavicius, Andrius ; Risselada, Herre Jelger
PMIpred: a physics-informed web server for quantitative protein–membrane interaction prediction
Bioinformatics 40, (2024), 10.1093/bioinformatics/btae069

Vert, Daniel ; Willsch, Madita ; Yenilen, Berat ; Sirdey, Renaud ; Louise, Stéphane ; Michielsen, Kristel
Benchmarking quantum annealing with maximum cardinality matching problems
Frontiers in Computer Science 6, (2024), 10.3389/fcomp.2024.1286057

Vogel, Bärbel ; Volk, C. Michael ; Wintel, Johannes ; Lauther, Valentin ; Clemens, Jan ; Grooß, Jens-Uwe ; Günther, Gebhard ; Hoffmann, Lars ; Laube, Johannes C. ; Müller, Rolf ; Ploeger, Felix ; Stroh, Fred
Evaluation of vertical transport in ERA5 and ERA-Interim reanalysis using high-altitude aircraft measurements in the Asian summer monsoon 2017
Atmospheric Chemistry and Physics 24, 317-343 (2024), 10.5194/acp-24-317-2024

Wesenberg, Lucia ; Müller, Marcus
Role of Interaction Range and Buoyancy on the Adhesion of Vesicles
Langmuir , (2024), 10.1021/acs.langmuir.3c02715

Yang, Jun ; Daqiqshirazi, Mohammadreza ; Ritschel, Tobias ; Bahrami, Amin ; Lehmann, Sebastian ; Wolf, Daniel ; Feng, Wen ; Pöhl, Almut ; Charvot, Jaroslav ; Bureš, Filip ; Brumme, Thomas ; Lubk, Axel ; Geck, Jochen ; Nielsch, Kornelius
Interfacial Distortion of Sb2Te3–Sb2Se3 Multilayers via Atomic Layer Deposition for Enhanced Thermoelectric Properties
ACS Nano 18, 17500-17508 (2024), 10.1021/acsnano.3c13152