The following is a list of selected peer-reviewed publications by users of HLRS's computing systems. All publications acknowledge HLRS's computing systems in making the research they describe possible.
This list may not be comprehensive and will be updated periodically to provide information about recent scientific research by users of HLRS's systems.
106. Pollinger T, Van Craen A, Offenhäuser P, Pflüger D. 2024. Realizing joint extreme-scale simulations on multiple supercomputers—two superfacility case studies. In: 2024 SC24: International Conference for High Performance Computing, Networking, Storage and Analysis.
105. Bilinskaya Y, Hughes M, Molignini P. 2024. Realizing multiband states with ultracold dipolar quantum simulators. Phys Rev Research. 6: L042024.
104. Diederich J, Velazquez Rojas J, Paszuk A, et al. 2024. Ultrafast electron dynamics at the P-rich indium phosphide/TiO2 interface. Adv Func Mater. 2409455.
103. Neuweiler A, Dietrich T, Brügmann B, et al. 2024. General relativistic magnetohydrodynamic simulations with BAM: implementation and code comparison. Phys Rev D. 110: 084046.
102. Kunert N, Gair J, Pang PTH, Dietrich T. 2024. Impact of gravitational waveform model systematics on the measurement of the Hubble constant. Phys Rev D. 110: 043520.
101. Gebek A, Trcka A, Baes M, et al. 2024. The many colours of the TNG100 simulation. Mon Not R Astron Soc. 531(4): 3839-3857.
100. Kostelecky J, Ansorge C. 2024. Simulation and scaling analysis of periodic surfaces with small-scale roughness in turbulent Ekman flow. J Fluid Mech. 992: A8.
99. Magistrelli F, Bernuzzi S, Perego A, Radice D. 2024. Element formation in radiation-hydrodynamics simulations of kilonovae. Astrophys J Lett. 974(1): L5.
98. Pfannstiel A, Hehemann T, Schäfer NA, et al. 2024. Small electron polarons bound to interstitial tantalum defects in lithium tantalate. J Phys Condens. Matter 36(35): 355701.
97. Schianchi F, Ujevic M, Neuweiler A, et al. 2024. Black-hole formation in binary neutron star mergers: the impact of spin on the prompt-collapse scenario. Phys Rev D. 109; 123011.
96. Kuberski S, Cè M, von Hippel G, et al. 2024. Hadronic vacuum polarization in the muon g – 2: the short-distance contribution from lattice QCD. J High Energy Phys. 2024: 172.
95. Knodel MM, Wittum G, Vollmer J. 2024. Efficient estimates of surface diffusion parameters for spatio-temporally resolved virus replication dynamics. Int J Mol Sci. 25(5): 2993.
94. Müller J, Lutz T. 2024. Numerical studies on the impact of atmospheric turbulence on aircraft loads. In: Heinrich R, ed. Advanced Aircraft Understanding via the Virtual Aircraft Model. Springer. 99-119.
93. Verhoff LM, Pionteck MN, Rüsing M, et al. 2024. Two-dimensional electronic conductiity in insulating ferroelectrics: peculiar properties of domain walls. Phys Rev Research. 6: L042015.
92. Menczer A, Legeza Ö. 2024. Tensor network state algorithms on AI accelerators. J Chem Theory Comput. 20(20): 8897-8910.
91. Rentschler T, Berkemeier MB, Fraas S, et al. 2024. Multi-criteria hydraulic turbine optimization using a genetic algorithm and trust-region postprocessing. Proc Appl Math Mech. 202400126.
90. Krenz M, Sanna S, Gerstmann U, Schmidt WG. 2024. Understanding and improving triplet exciton transfer in sensitized silicon solar cells. J Phys Chem C. 128(41), ePub Oct 8.
89. Zimmer DN, Schmid F, Settanni G. 2024. Ionizable cationic lipids and helper lipids synergistically contribute to RNA packing and protection in lipid-based nanomaterials. J Phys Chem B. 128(41), ePub Oct 4.
88. Molignini P Chakrabarti B. 2024. Unbounded entropy production and violent fragmentation for repulsive-to-attractive interaction quench in long-range interacting systems. New J Phys. ePub Sep 27.
87. Depta PN, Dosta M, Heinrich S. 2024. Multiscale model-based investigation of functional macromolecular agglomerates for biotechnological applications. In: Kwade A, Kampen I, eds. Dispersity, Structure and Phase Changes of Proteins and Bio Agglomerates in Biotechnological Processes. Springer Nature Switzerland.
86. Gibis T, Sciacovelli L, Kloker M, Wenzel C. 2024. Heat-transfer effects in compressible turbulent boundary layers — a regime diagram. J Fluid Mech. 995: A14.
85. Ziese F, Wang J, Rojas León I, et al. 2024. Origin of the nonlinear optical response in organotretel molecules, (hetero)adamantane-type clusters with organic substituents, and related species. J Phys Chem A. 128(39): 8360-8372.
84. Fröde F, Desjardins O, Bieber M, et al. 2024. Multiscale simulation of spray and mixture formation for a coaxial atomizer. Int J Multiphase Flow. ePub Sep 3.
83. Su Y, Daric D, Guevara-Carrion G, et al. 2025. Fick and Maxwell-Stefan diffusion of the liquid mixture cyclohexane + toluene + acetone + methanol and its subsystems. Chem Eng Sci. 301: 120662.
82. Tuppurainen V, Fleitmann L, Kangas J, et al. 2024. Conceptual design of furfural extraction, oxidative upgrading and product recovery: COSMO-RS-based process-level solvent screening. Comput Chem Eng. 191: 108835.
81. Ye Q, Shen B, Tiedje O, et al. 2024. On charging and breakup of paints using a high-speed rotary bell atomizer with internal charging system. Int J Multiphase Flow. 180: 104955.
80. Laguarda L, Hickel S, Schrijer FFJ, van Oudheusden BW. 2024. Reynolds number effects in shock-wave/turbulent boundary-layer interactions. J Fluid Mech. 989: A20.
79. Hillebrand M, Breitenstein C, Lutz T. 2024. Aeroelastic effects of a load alleviation system on a high aspect ratio wing based on CFD-CSM simulations. AIAA Aviation Forum and Ascend 2024.
78. Antolovic I, Vrabec J, Klajmon M. 2024. COSMOPharm: Drug–polymer compatibility of pharmaceutical amorphous solid dispersions from COSMO-SAC. Mol Pharmaceutics. ePub July 30.
77. Li Y, Börrnert F, Ghorbani-Asl M, et al. 2024. In situ TEM investigation of the lithiation and delitiation process between graphene sheets in the presence of atomic defects. Adv Funct Mater. 2406034.
76. Carvalho HF, Mestrom L, Hanefeld U, Pleiss J. 2024. Beyond the chemical step: the role of substrate access in acytltransferase from Mycobacterium smegmatis. ACS Catal. 14(13): 10077-10088.
75. Panos E, Hassan A. 2024. Accelerating the performance of large-scale TIMES models in the modelling of Sustainable Development Goals. In Labriet et al, eds. Alignung the Energy Transition with the Sustainable Development Goals: Key Insights from Energy System Modelling. Springer. 67-95.
74. Balourdas DI, Markl AM, Krämer A, et al. 2024. Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators. Cell Death Disease. 15: 408.
73. Carrillo-Cabrera W, Dreimann O, Grasser MA, et al. 2024. Electron diffraction tomography on two-phase nanolamellae of topochemically synthesized Cu(Sb2S3)Cl. Inorg Chem. ePub Jun 8.
72. Strobel KR, Schlegel M, Jain M, et al. 2024. Temperature-dependence of beam-driven dynamics in graphene-fullerene sandwiches. Micron. 184: 103666.
71. Moriaux OK, Zamponi R, Satcunanathan S, et al. 2024. Experimental and numerical investigation of the turbulent boundary layer of a grazing flow over porous materials. 30th AIAA/CEAS Aeroacoustics Conference. June 4-7, 2024. Rome, Italy.
70. Gondrum M, Meinke M, Schroeder W, et al. 2024. Porous fairings for landing gear noise mitigation. 30th AIAA/CEAS Aeroacoustics Conference. June 4-7, 2024. Rome, Italy.
69. Yang Z, Meinke M, Schroeder W. 2024. Numerical analysis of a propeller-airfoil interaction in a distributed propulsion system using a hybrid LES and FW-H approach. 30th AIAA/CEAS Aeroacoustics Conference. June 4-7, 2024. Rome, Italy.
68. Roccon A, Zonta F, Soldati A. 2024. Turbulent drag reduction in water-lubricated channel flow of highly viscous oil. Phys Rev Fluids. 9: 054611.
67. Jain M, Kretschmer S, Meyer J, Krasheninnikov AV. 2024. Adatom-mediated damage of two-dimensional materials under the electron beam in a transmission electron microscope. Phys Rev Materials 8: 054004.
66. El Azzouzi FE, Klimm D, Kapp A, et al. 2024. Evolution of the electrical conductivity of LiNb1–xTaxO3 solid solutions across the ferroelectric phase transformation. Phys Status Solidi A: 2300966.
65. Fekri Z, Chava P, Hlawacek G, et al. 2024. Tuning the electronic characteristics of monolayer MoS2-based transistors by ion irradiation: The role of the substrate. Adv Electron Mater. ePub May 13.
64. Santra P, Ghaderzadeh S, Ghorbani-Asl M, et al. 2024. Strain-modulated defect engineering of two-dimensional materials. 2D Mater Appl. 8: 33.
63. Groll M, Bürger J, Caltzidis I, et al. 2024. DFT-assisted investigation of the electric field and charge density distribution of pristine and defective 2D WSe2 by differential phase contrast imaging. Small. 2311635.
62. Schubert S, Steigerwald J, Geppert AK, et al. 2024. Micro-PIV study on the influence of viscosity on the dynamics of droplet impact onto a thin film. Exp Fluids. 65: 69.
61. Rodekamp M, Engelhardt M, Green JR, et al. 2024. Moments of nucleon unpolarized, polarized and transversity patron distribution functions from lattice QCD at the physical point. Phys Rev D. 109: 074508.
60. Dietrich T, Biswas P, Brügmann B, et al. 2024. Simulating binary neutron star mergers. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 5-18.
59. Chabanov M, Cruz-Osorio A, Ecker C, et al. 2024. Microphysical aspects of binary neutron star mergers. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 19-34.
58. Albanesi S, Bernuzzi S, Daszuta B, et al. 2024. INTRHYGUE: Simulations of hyperbolic binary black-hole mergers. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 35-48.
57. Settanni G, Schmid F. 2024. Molecular dynamics simulations of the structure of lipid-based nanomaterials. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 49-51.
56. Lode AUJ, Alon OE, Bhowmik A, et al. 2024. Correlations, shapes and fragmentations of ultracold matter. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 63-75.
55. Borsanyi S, Fodor Z, Günther J, et al. 2024. Bulk features of the quark gluon plasma at finite density. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 77-86.
54. Jones T. 2024. Electro-catalysis for H2O oxidation and chlorine evolution. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 89-100.
53. Mondal B, Khan RU, Kreuter F, et al. 2024. Organic functionalization on solid surfaces. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 101-113.
52. Krenz M, Bocchini A, Biktagirov T, et al. 2024. Polaron formation dynamics in lithium niobite from massively parallel ab-initio simulations. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 115-127.
51. Pionteck MN, Bernhardt F, Dues C, et al. 2024. Hyperpolarizabilities of LiNbO3, LiTaO3 and KNbO3 calculated from first principles. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 129-143.
50. Peter JMF, Gibis T, Kloker MJ. 2024. Favorable-pressure-gradient influence on supersonic film cooling with turbulent main flow. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 167-182.
49. Chu X, Wang W, Weigand B. 2024. An investigation of information flux between turbulent boundary layer and porous medium. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 183-196.
48. Potyka J, Stober J, Wurst J, et al. 2024. Towards DNS of droplet-jet collisions of immiscible liquids with FS3D. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 197-212.
47. Ullah J, Hillebrand M, Ehrle M, et al. 2024. On the effects of wing-gust interactions and wing flap deflections on the HTP aerodynamics. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 213-232.
46. Blind M, Kopper P, Kempf D, et al. 2024. Performance improvements for large simulations using the discontinuous Galerkin framework FLEXI. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 249-264.
45. Genuit F, Keßler M, Krämer E. 2024. Applications of a discontinuous Galerkin chimera method on 3D flow problems. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 265-280.
44. Feldmann H, Hundhausen M, Kohlhepp R, Breil M. 2024. Impact of land-use change and user-tailored climate change information from a high-resolution climate simulation ensemble. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 299-314.
43. Ansorge C, Kostelecky J. 2024. Closing the scale gap for resolved-turbulence simulations in meteorology. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 315-335.
42. Branch O, Bauer HS. 2024. WRF simulations to investigate processes across scales (WRFSCALE). In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 337-352.
41. Depta PN, Dosta M, Heinrich S. 2024. Data-driven multiscale modeling of self-assembly and hierarchical structural formation in biological macro-molecular systems: Pyruvate dehydrogenase complex. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 355-370.
40. Tan Q, Hosseini SA, Thévenin D. 2024. Simulations of crystal growth using lattice Boltzmann formulation. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 387-398.
39. Homes S, Antolović I, Fingerhut R, et al. 2024. High-performance computing as a key to new insights into thermodynamics. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 399-413.
38. Pinzon J, Siebenborn M, Vogel A. 2024. Geometric constrained scalable algorithm for PDE-constrained shape optimization. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 415-428.
37. Lautenschlaeger MP, Weinmiller J, Kellers B, et al. 2024. Lattice Boltzmann simulation of flow, transport, and reactions in battery components. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 449-462.
36. Jafari V, Jarmatz P, Wittenberg H, et al. 2024. Fault tolerant molecular-continuum flow simulation. In: Nagel WE, Kröner DH, Resch MM, eds. High Performance Computing in Science and Engineering ’22. Springer. 463-475.
35. Wegmann T, Meinke M, Schröder W. 2024. Dynamic load balancing of a coupled Lagrange particle tracking solver for direct injection engine application. In: Resch M, Gebert J, Kobayashi H, Takizawa H, Baz W, eds. Sustained Simulation Performance 2022: Proceedings of the Joint Workshop on Sustained Simulation Performance. Springer. 41-60.
34. Marx J, Langenbach K, Kohns M. 2024. Assessment of approaches towards the relative permittivity of mixtures. J Chem Eng Data. ePub Mar 28.
33. Seitz T, Gerlinger P. 2024. Investigation and assessment of production- and dissipation-limited DDES methods for rocket combustion chamber simulations. Comput Fluids. 275: 106252.
32. Erisis S, Hörning M. 2024. Self-organization of PIP3 waves is controlled by the topology and curvature of cell membranes. Biophys J. ePub Mar 25.
31. Diederich J, Velasquez Rojas J, Zare Pour MA, et al. 2024. Unraveling electron dynamics in p-type indium phosphide (100): a time-resolved two-photon photoemission study. J Am Chem Soc. 146(13): 8649-8960.
30. Hösgen T, Meinke M, Schröder W. 2024. Analysis of ingress into the downstream wheel space of a 1.5-stage turbine by full circumference and single blade passage large-eddy simulations. J Turbomach. 146(9): 091006.
29. Kofahl C, Ganschow S, Bernhardt F, et al. 2024. Li-diffusion in lithium niobate – tantalate solid solutions. Solid State Ionics 409: 116514.
28. Kofahl C, Uhlendorf J, Muscutt BA, et al. 2024. Oxygen diffusion in Li(Nb,Ta)O3 single crystals. Phys Status Solidi A. 2300959.
27. Pionteck MN, Sanna S. 2024. Photoelastic properties of stoichiometric lithium niobate from first-principles calculations. Phys Status Solidi A. ePub Mar 11.
26. Schaefer D, Kunstmann B, Schmitt S, et al. 2024. Explosions of nanodroplets studied with molecular dynamics simulations. Phys Fluids. 36: 037129.
25. Tandiana R, Barletta GP, Soler MA, et al. 2024. Computational mutagenesis of antibody fragments: disentangling sidechains from ΔΔG predictions. J Chem Theory Comput. ePub Mar 6.
24. Sebastian R, Schreyer AM. 2024. Design considerations for efficient spanwise-inclined air-jet vortex generators for separation control in supersonic and hypersonic flows. Aerosp Sci Technol. 147: 109033.
23. Seiz M, Hierl H, Nestler B, Rheinheimer W. 2024. Revealing process and material parameter effects on densification via phase-field studies. Sci Rep-UK. 14: 5350.
22. Sokolov M, Mastrikov YA, Bocharov D, et al. 2024. Computational study of oxygen evolution reaction on flat and stepped surfaces of strontium titanate. Catalysis Today. 114609, ePub Mar 2.
21. Zhang F, Tavakkol S, Dercho S, et al. 2024. Assessment of dynamic characteristics of fluidized beds via numerical simulations. Phys Fluids. 36: 023348.
20. Franzke KL, Schmidt WG, Gerstmann U. 2024. Relativistic calculation of the orbital hyperfine splitting in complex microscopic structures. J Phys Conf Ser. 2710: 012094.
19. Homes S, Vrabec J. 2024. Resistivities across the vapor–liquid interface of a simple fluid: an assessment of methods. Phys Fluids. 36: 022122.
18. Gagnon L, Donners L, Zimmer F, Keßler M. 2024. Aerodynamic performance of a hovering cycloidal rotor: a CFD study with experimental validation. J Amer Helicopter Soc.
17. Albers M, Shao X, Schröder W. 2024. Energy efficient actuated drag reduced compressible turbulent flat plate flow. Int J Heat Fluid Flow. 106: 109314.
16. Krenz M, Gerstmann U, Schmidt WG. 2024. Defect-assisted exciton transfer across the tetracene-Si(111):H interface. Phys Rev Lett. 132: 076201.
15. Iskakov S, Katsnelson MI, Lichtenstein AI. 2024. Perturbative solution of fermionic sign problem in quantum Monte Carlo computations. npj Comput Mater. 10: 36.
14. Lagemann C, Lagemann K, Mukherjee S, Schröder W. 2024. Challenges of deep unsupervised optical flow estimation for particle–image velocimetry data. Exp Fluids. 65: 30.
13. Beyer J, Nizenkov P, Fasoulas S, Pfeiffer M. 2024. Simulation of radiating non-equilibrium flows around a capsule entering Titan’s atmosphere. AIP Conf Proc. 2996: 2000002.
12. Paraschos GF, Kim JY, Wielgus M, et al. 2024. Ordered magnetic fields around the 3C 84 central black hole. Astron Astrophys. 682: L3.
11. Kuberski S. 2024. Muon g−2: Lattice calculations of the hadronic vacuum polarization. Proceedings of Science, Vol 453. The 40th International Symposium on Lattice Field Theory (LATTICE2023).
10. Aleksa P, Ghorbani-Asl M, Iqbal S, et al. 2024. Transition from fractal-dendritic to compact islands for the 2D-ferroelectric SnSe on graphene/Ir(111). In press.
9. Topolski K, Tootle SD, Rezzolla L. 2024. Post-merger gravitational-wave signal from neutron-star binaries: a new look at an old problem. Astrophys J. 960(1): 86.
8. Jacobi M, Guercilena FM, Huth S, et al. 2024. Effects of nuclear matter properties in neutron star mergers. Mon Not R Astron Soc. 527(3): 8812-8828.
7. Potyka J, Schulte K. 2024. A volume of fluid method for three dimensional direct numerical simulations of immiscible droplet collisions. Int J Multiphase Flow. 170: 104654.
6. Tan Q, Hosseini SA, Seidel-Morgenstern, et al. 2024. Thermal effects connected to crystallization dynamics: a lattice Boltzmann study. Int J Multiphase Flow. 171: 104669.
5. Sciotto R, Ruiz Alvarado IA, Schmidt WG. 2024. Substrate doping and defect influence on P-rich InP(001):H surface properties. Surfaces. 7(1): 79-87.
4. Palmetshofer P, Geppert AK, Steigerwald J, et al. 2024. Thermocapillary central lamella recess during droplet impacts onto a heated wall. Sci Reports. 14: 1102.
3. Geppert AK, Stober JL, Steigerwald J, et al. 2024. Analyzing the early impact dynamics of single droplets impacting onto wetted surfaces. Phys Fluids. 36: 012005.
2. Hristozova L, Sebastian R, Schreyer AM. 2024. Flow fields around asymmetrical micro vortex generators in supersonic flow. Aerospace Sci Tech. 145: 108838.
1. Xu X, Zhang X, Ruban A, et al. 2024. Accurate complex-stacking-fault Gibbs energy in Ni3Al at high temperatures. Scripta Materialia 242: 115934.
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