User Publications

Image f. User Publications

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.

Selected publications 2022

176. Chiocchetti S, Dumbser M. 2022. An exactly curl-free staggered semi-implicit finite volume scheme for a first order hyperbolic model of viscous two-phase flows with surface tension. J Sci Comput. 94: 24.

175. Soares PMM, Careto JAM, Cardoso RM, et al. 2022. The added value of km-scale simulations to describe temperature over complex orography: the CORDEX FPS-Convection multi-model ensemble runs over the Alps. Climate Dynam. ePub Dec 23.

174. Boecker A, Neumayer N, Pillepich, et al. 2022. The origin of stars in the inner 500 parsecs in TNG5 galaxies. Mon Not R Astron Soc. 519: 5202-5235.

173. Kohl N, Mohr M, Eibl S, Rüde U. 2022. A massively parallel Eulerian-Lagrangian method for advection-dominated transport in viscous fluids. SIAM J Sci Comput. 4(3): C260-C285.

172. Pinzon JK, Siebenborn M. 2022. Fluid dynamic shape optimization using self-adapting nonlinear extension operators with multigrid preconditioners. Optim Eng. ePub Apr 9.

171. Kashyap R, Das A, Radice D, et al. 2022. Numerical relativity simulations of prompt collapse mergers: threshold mass and phenomenological constraints on neutron star properties after GW1700817. Phys Rev D. 105: 103022.

170. Jarmatz P, Wittenberg H, Jafari V, et al. 2022. MaMiCo 2.0: an enhanced open-source framework for high-performance molecular-continuum flow simulation. SoftwareX. 20: 101251.

169. Ce M, Gerardin A, von Hippel G, et al. 2022. Window observable for the hadronic vacuum polarization contribution to the muon g – 2 from lattice QCD. Phys Rev D. 106: 114502. 

168. Yarbrough J, Pieck F, Grigjanis, et al. 2022. Tuning molecular inhibitors and aluminum precursors for the area-selective atomic layer deposition of Al2O3. Chem Mater. 34(19): 4646-4659.

167. Yagodkin D, Greben K, Eljarrat A, et al. 2022. Extrinsic localized excitons in patterned 2D semiconductors. Adv Funct Mater. 32(31): 2203060.

166. Friedrich R, Ghorbani-Asl M, Curtarolo S, Krasheninnivkov A. 2022. Data-driven quest for two-dimentional non-van der Waals materials. Nano Lett. 22(3): 989-997.

165. Huth S, Pang PTH, Tews I, et al. 2022. Constraining neutron-star matter with microscopic and macroscopic collisions. Nature 606: 276-280.

164. Dudi R, Dietrich T, Rashti A, et al. 2022. High-accuracy simulations of highly spinning binary neutron star systems. Phys Rev D. 105: 064050.

163. Ahad SL, Bahe YM, Hoekstra H. 2022. How to interpret measurements of diffuse light in stacked observations of groups and clusters of galaxies. Mon Not R Astron Soc. 518(3): 3685-3701.

162. ALPHA Collaboration, Dalla Brida M, Höllwieder R, Khechtli F, et al. 2022. Determination of αs(mZ) by the non-perturbative decoupling method. Eur Phys J C. 12: 1092.

161. Santini P, Castellano M, Fontana A, et al. 2022. The stellar mass function in CANDELS and frontier fields: the buildup of low-mass passive galaxies since z ∼ 3. Astrophy J. 940(2): 135.

160. Keim J, Munz CD, Rohde C. 2022. A relaxation model for the non-isothermal Navier-Stokes-Korteweg equations in confined domains. J Comput Phys. 474: 111830.

159. Moritz DC, Ruiz Alvarado IA, Zare Pour MA, et al. 2022. P-terminated InP (001) surfaces: surface band bending and reactivity to water. ACS Appl Mater Interfaces. 14(41): 47255-47261.

158. Djukanovic D, von Hippel G, Koponen J, et al. 2022. Isovector axial form factor of the nucleon from lattice QCD. Phys Rev D. 106: 074503.

157. Jöns S, Munz CD. 2022. Riemann solvers for phase transition in a compressible sharp-interface method. Appl Math Comput. 440: 127624.

156. Larsson HR, Schröder M, Beckmann R, et al. 2022. State-resolved infrared spectrum of the protonated water dimer: revisiting the characteristic proton transfer doublet peak. Chem Sci. 37. ePub Aug 30.

155. Papenfort LJ, Most ER, Tootle S, Rezzolla L. 2022. Impact of extreme spins and mass ratios on the post-merger observables of high-mass binary neutron stars. Mon Not R Astron Soc. 513(3): 3646-3662.

154. Liu L, Franceschini L, Oliveira DF, Galeazzo FCC*, et al. 2022. Evaluating the accuracy of the actuator line model against blade element momentum theory in uniform inflow. Wind Energy. 25(6): 1046-1059.

153. Lustig P, Strazzullo V, Remus RS, et al. 2022. Massive quiescent galaxies at z ∼ 3: a comparison of selection, stellar population, and structural properties with simulation predictions. Mon Not R Astron Soc. 518(4): 5953-5975.

152. Horsch MT*, Chiacchiera S, Seaton MA, et al. 2022. Pragmatic interoperability and translation of industrial engineering problems into modelling and simulation solutions. In: Sychev A, Makhortov S, Thalheim B, eds. Data Analytics and Management in Data Intensive Domains. DAMDID/RCDL 2020. Communications in Computer and Information Science, vol 1427.

151. Borsányi S, Kara R, Fodor Z, et al. 2022. Precision study of the continuum SU(3) Yang-Mills theory: how to use parallel tempering to improve on supercritical slowing down for first order phase transitions. Phys Rev D. 105: 074513.

150. Borsányi S, Guenther JN, Kara R, et al. 2022. Resummed lattice QCD equation of state at finite baryon density: strangeness neutrality and beyond. Phys Rev D. 105: 114504.

149. Eisert L, Pillepich A, Nelson D, et al. 2022. ERGO-ML I: Inferring the assembly histories of IllustrisTNG galaxies from integral observable properties via invertible neural networks. Mon Not R Astron Soc. ePub Nov 12.

148. Ujevic M, Rashti A, Gieg H, et al. 2022. High-accuracy high-mass-ratio simulations for binary neutron stars and their comparison to existing waveform models. Phys Rev D. 106: 023029.

147. Doulis G, Atteneder F, Bernuzzi S, Brügmann B. 2022. Entropy-limited higher-order central scheme for neutron star merger simulations. Phys Rev D. 106: 024001.

146. Lautenschlaeger MP, Prifling B, Kellers B, et al. 2022. Understanding electrolyte filling of lithium-ion battery electrodes on the pore scale using the lattice Boltzmann method. Elec Soc S. 5(7): e202200090.

145. Rodriguez-Gomez V, Genel S, Fall SM, et al. 2022. Galactic angular momentum in the IllustrisTNG simulation – I. Connection to morphology, halo spin, and black hole mass. Mon Not R Astron Soc. 512(4): 5978-5994.

144. Kopper P, Copplestone SM, Pfeiffer M, et al. 2022. Hybrid parallelization of Euler-Lagrange simulations based on MPI-3 shared memory. Adv Eng Softw. 174: 103291.

143. Schröder M, Gatti F, Lauvergnat D, et al. 2022. The coupling of the hydrated proton to its first solvation shell. Nat Commun. 13: 6170.

142. Müller MJ, Ziese F, Belz J, et al. 2022. Octave-spanning emission across the visible spectrum from single crystalline 1,3,5,7-tetrakis-(p-methoxyphenyl)adamantane. Opt Mater Express. 12(9): 3517-3529.

141. Zimmermann NER, Guevara-Carrion G, Vrabec J, Hansen N. 2022. Predicting and rationalizing the Soret coefficient of binary Lennard-Jones mixtures in the liquid state. Adv Theor Simul. 5(11): 2200311.

140. Kurz M, Offenhäuser P, Viola D, Shcherbakov O*, Resch M*, Beck A. 2022. Deep reinforcement learning for computational fluid dynamics on HPC systems. J Comp Sci. 65: 10184.

139. Bell IH, Fingerhut R, Vrabec J, Costigliola L. 2022. Connecting entropy scaling and density scaling. J Chem Phys. 157: 074501.

138. Gieg H, Schianchi F, Dietrich T, Ujevic M. 2022. Incorporating a radiative hydrodynamics scheme in the numerical-relativity code BAM. Universe 8(7): 370.

137. Eckart S, Pio G, Zirwes T, et al. 2022. Impact of carbon dioxide and nitrogen addition on the global structure of hydrogen flames. Fuel. 335. ePub Dec 13.

136. Rusevich LL, Kotomin EA, Zyejnieks G, et al. 2022. Effects of AI doping on hydrogen production efficiency upon photostimulated water splitting on SrTiO3 nanoparticles. J Phys Chem. ePub Dec. 8.

135. Han P, Bester G. 2022. Determination of the phonon sidebands in the photoluminescence spectrum of semiconductor nanoclusters from ab initio calculations. Phys Rev B. 106: 245404.

134. Bangga G, Parkinson S, Lutz T. 2022. Utilizing high fidelity data into engineering model calculations for accurate wind turbine performance and load assessments under design load cases. IET Renew Power Gen.

133. Hafner R, Guevara-Carrion G, Vrabec J, Klein P. 2022. Sampling the bulk viscosity of water with molecular dynamics simulation in the canonical ensemble. J Phys Chem B. 126(48): 10172-10184.

132. Secchi F, Gatti D, Frohnapfel B. 2022. The wall-jet region of a turbulent jet impinging on smooth and rough plates. Flow Turbul Combust. ePub Nov 23.

131. Frankel N, Pillepich A, Rix HW, et al. 2022. Simulated bars may be shorter but are not slower than those observed: TNG50 versus MaNGA. Astrophys J. 940(61). ePub Nov 20.

130. Kozub AL, Gerstmann U, Schmidt WG. 2022. Third-order susceptibility of lithium niobate: influence of polarons and bipolarons. Phys Status Solidi B. 2200453.

129. Lasek K, Li J, Ghorbani-Asl M, et al. 2022. Formation of in-plane semiconductor–metal contacts in 2D platinum telluride by converting PtTe2 to Pt2Te2. Nano Lett. 22(23): 9571-9577.

128. Gamba R, Breschi M, Carullo G, et al. 2022. GW190521 as a dynamical capture of two nonspinning black holes. Nat Astron. ePub Nov 17.

127. Saric D, Guevara-Carrion G, Vrabec J. 2022. Thermodynamics of supercritical carbon dioxide mixtures across the Widom line. Phys Chem Chem Phys. 24: 28257.

126. Müller C, Mossier P, Munz CD. 2022. A sharp interface framework based on the inviscid Godunov-Peshkov-Romenski equations: simulation of evaporating fluids. J Comp Phys. ePub Nov 7.

125. Schmidt F, Kozub AL, Gerstmann U, et al. 2022. A density-functional theory study of hole and defect-bound exciton polarons in lithium niobite. Crystals 12(11): 1586.

124. Ren J, Kloker M. 2022. Instabilities in three-dimensional boundary-layer flows with a highly non-ideal fluid. J Fluid Mech. 951: A9.

123. Marx J, Kohns M, Langenbach K. 2022. Systematic study of vapour-liquid equilibria in binary mixtures of fluids with different polarity from molecular simulations. Mol Phys. e2141150.

122. Zhang F, Zirwes T, Wachter S, et al. 2022. Numerical simulations of air-assisted primary atomization at different air-to-liquid injection angles. Int J Multiphase Flow. 158: 104304.

121. Bocchini A, Gerstmann U, Bartley T, et al. 2022. Electrochemical performance of KTiOAsO4 (KTA) in potassium-ion bateries from density-functional theory. Phys Rev Materials. 6: 105401.

120. Papadakis K, Pfau-Kempf Y, Ganse U, et al. 2022. Spatial filtering in a 6D hybrid-Vlasov scheme to alleviate adaptive mesh refinement artifacts: a case study with Vlasiator (versions 5.0, 5.1, and 5.2.1). Geosci Model Dev. 15: 7903-7912.

119. Jain M, Kretschmer S, Höflich K, et al. 2002. Atomistic simulations of defects production under ion irradiation in epitaxial graphene on SiC. Phys Status Solidi RRL. 202200292.

118. Shuchart J, Nookala P, Herault T, et al. 2022. Pushing the boundaries of small tasks: scalable low-overhead data-flow programming in TTG. In: Proceedings of the 2022 IEEE International Conference on Cluster Computing (CLUSTER).

117. Wollny P, Menser J, Engelmann L, et al. 2022. The role of phase transition by nucleation, condensation, and evaporation for the synthesis of silicon nanoparticles in a microwave plasma reactor — simulation and experiment. Chem Eng J. 453(1): 139695.

116. Trento A, Fioravanti A, Kieferle J, Woessner U*. 2022. Bridging cultural heritage ontologies in VR environment. eCAADe 40. 177-186.

115. Ham JJ, Woessner U*, Kieferle J. 2022. Exploring 'synaespatia' within a networked musico-spatial virtual environment. eCAADe 40. 467-474.

114. Zamponi R, Satcunanathan S, Moreau S, et al. 2022. Effect of porosity on Curle’s dipolar sources on an aerofoil in turbulent flow. J Sound Vib. 542: 117353.

113. Lolicato F, Saleppico R, Griffo A, et al. 2022. Cholesterol promotes clustering of PI(4,5)P2 driving unconventional secretion of FGF2. J Cell Biol. 221(11): e202106123

112. Mausbach P, Fingerhut R, Vrabec J. 2022. Thermodynamic metric geometry and the Fisher-Widom line of simple fluids. Phys Rev E. 106: 034136.

111. Ala-Lahti M, Pulkkinen TI, Pfau-Kempf Y, et al. 2022. Energy flux through the magnetopause during flux transfer events in hybrid-Vlasov 2D simulations. Geophys Res Lett. 49(19): e2022GL100079.

110. Shamooni A, Stein OT, Kronenburg A, et al. 2022. Fully-resolved simulations of volatile combustion and NOx formation from single coal particles in recycled flue gas environments. P Combust Inst. ePub Oct 1.

109. Wang W, Lozano-Durán A, Helmig R, Chu X. 2022. Spatial and spectral characteristics of information flux between turbulent boundary layers and porous media. J Fluid Mech. 949.

108. Kempf D, Munz CD. 2022. Zonal direct-hybrid aeroacoustic simulation of trailing edge noise using a high-order discontinuous Galerkin spectral element method. Acta Acust. 6: 39.

107. Zirwes T, Zhang F, Bockhorn H. 2022. Memory effects of local flame dynamics in turbulent premixed flames. Combust Inst. ePub Sep 20.

106. Wen X, Shamooni A, Nicolai H, et al. 2022. Flame structure analysis and flamelet modeling of turbulent pulverized solid fuel combustion with flue gas recirculation. P Combust Inst. ePub Sep 18.

105. Sotillo-Ramos D, Pillepich A, Donnari, et al. 2022. The merger and assembly histories of Milky Way- and M31-like galaxies with TNG50: disc survival through mergers. Mon Not R Astron Soc. 516(4): 5405-5427.

104. Luu TD, Shamooni A, Stein OT, et al. Flame characterisation of gas-assisted pulverised coal combustion using FPV-LES. P Combust Inst. ePub Sep 6.

103. Kurz M, Offenhäuser P, Viola D, Resch M*, Beck A. 2022. Relexi — a scalable open source reinforcement learning framework for high-performance computing. Software Impacts 14: 100422.

102. Ibach M, Vaikuntanathan V, Arad A, et al. 2002. Numerical investigation of multiple droplet streams and the effect on grouping behavior. ILASS–Europe 2022, 31th Conference on Liquid Atomization and Spray Systems, 6-8 September 2022.

101. Mastrikov YA, Gryaznov D, Zvejnieks G, et al. 2022. Sr doping and oxygen vacany formation in La1-xSrxSC3−δ solid solutions: computational modeling. Crystals 12(9): 1300.

100. Chepkasov IV, Smet JH, Krasheninnikov AV. 2022. Single- and multilayers of alkali metal atoms inside graphene/MoS2 heterostructures: a systematic first-principles study. J Phys Chem C. 126(37): 15558-15564.

99. Secchi F, Gatti D, Frohnapfel B. 2022. Impact of wall boundary conditions on passive scalars in complex turbulent flows. 12th International Symposium on Turbulence and Shear Flow Phenomena (TSFP12) Osaka, Japan, July 19–22, 2022.

98. Köster J, Storm A, Ghorbani-Asl M, et al. 2022. Structural and chemical modifications of few-layer transition metal phosphorous trisulfides by electron irradiation. J Phys Chem C. 126(36): 15446-15455.

97. Jöns S, Fechter S, Hitz T, Munz CD. 2022. Development of numerical methods for the simulation of compressible droplet dynamics under extreme ambient conditions. In: Schulte K, Tropea C, Weigand B (eds). Droplet Dynamics Under Extreme Ambient Conditions. Fluid Mechanics and Its Applications, vol 124. 47-65. 

96. Heinen M, Homes S, Guevara-Carrion G, Vrabec J. 2022. Mass transport across droplet interfaces by atomistic simulations. In: Schulte K, Tropea C, Weigand B (eds). Droplet Dynamics Under Extreme Ambient Conditions. Fluid Mechanics and Its Applications, vol 124. 251-268.

95. Gärtner JW, Loureiro DD, Kronenburg A. 2022. Modelling and simulation of flash evaporation of cryogenic liquids. In: Schulte K, Tropea C, Weigand B (eds). Droplet Dynamics Under Extreme Ambient Conditions. Fluid Mechanics and Its Applications, vol 124. 233-250.

94. Potyka J, Kromer J, Liu M, et al. 2022. Modelling and numerical simulation of binary droplet collisions under extreme conditions. In: Schulte K, Tropea C, Weigand B (eds). Droplet Dynamics Under Extreme Ambient Conditions. Fluid Mechanics and Its Applications, vol 124. 127-147.

93. Reutzsch J, Kunberger V, Reitzle M, et al. 2022. Investigation of the behaviour of supercooled droplets concerning evaporation, sublimation and freezing under different boundary conditions. In: Schulte K, Tropea C, Weigand B (eds). Droplet Dynamics Under Extreme Ambient Conditions. Fluid Mechanics and Its Applications, vol 124. 149-168.

92. Trcka A, Baes M, Camps P, et al. 2022. UV to submillimetre luminosity functions of TNG50 galaxies. Mon Not R Astron Soc. 516(3): 3728-3749.

91. Sebastian R, Schreyer AM. 2022. Influence of jet spacing in spanwise-inclined jet injection in supersonic crossflow. J Fluid Mech. 2022: A39.

90. Zee WBG, Yoon SJ, Moon JS, et al. 2022. Warped disk galaxies. I. Lining U-type warps in groups/clusters to jellyfish galaxies. Astrophys J. 935: 48.

89. Glahn LJ, Ruiz Alvarado IA, Neufeld S, et al. 2022. Clean and hydrogen-adsorbed AlInP(001) surfaces: structures and electronic properties. Phys Status Solidi B. 2200308.

88. Protze J, Orland, Haldar K*, et al. 2022. On-the-fly calculation of model factors for multi-paradigm applications. In: Cano, J., Trinder, P. (eds) Euro-Par 2022: Parallel Processing. Euro-Par 2022. Lecture Notes in Computer Science, vol 13440. Springer, Cham.

87. Gan Z, Paradisanos I, Estrada-Real A, et al. 2022. Chemical vapor deposition of high optical quality large area monolayer Janus transition metal dichalcogenides. Adv Mater. 34(38): 2205226.

86. Wang Y, Yang HY, He P. 2022. Continuous wavelet analysis of matter clustering using the Gaussian-derived wavelet. Astrophys J. 934: 77.

85. Zhang F, Zirwes T, Wang Y, et al. 2022. Dynamics of premixed hydrogen/air flames in unsteady flow. Phys Fluids. In press.

84. Wu Y, Römer T, Axtmann G, Rist U. 2022. Transition mechanisms in a boundary layer controlled by rotating wall-normal cylindrical roughness elements. J Fluid Mech. 945: A20.

83. Letzgus P, Guma G, Lutz T. 2022. Computational fluid dynamics studies on wind turbine interactions with the turbulent local flow field influenced by complex topography and thermal stratification. Wing Energ Sci. 7: 1551-1573.

82. Hoedl MF, Ertural C, Merkle R, et al. 2022. The orbital nature of electron holes in BaFeO3 and implications for defect chemistry. J Phys Chem C. ePub Jul 21.

81. Molignini P, Lévêque C, Keßler H, et al. Crystallization via cavity-assisted infinite-range interactions. Phys Rev A. 106: L011701.

80. Walzer U, Hendel R. 2022. Mantle evolution and continental growth events. Earth-Sci Rev. 2323: 104130.

79. Schuchart J, Nookala P, Javanmard MM, et al. 2022. Generalized flow-graph programming using template task-graphs: initial implementation and assessment. In: 2022 IEEE International Parallel and Distributed Processing Symposium, May 30 – June 3, 2022.

78. Ibach M, Vaikuntanathan V, Arad A, et al. 2022. Investigation of droplet grouping in monodisperse streams by direct numerical simulations. Phys Fluids. ePub Jul 17.

77. Dunleavy N, Ballance CP, Ramsbottom, et al. 2022. A Dirac R-matrix calculation for the electron-impact excitation of W+. J Phys B. ePub Jul 12.

76. Warrach-Sagi K, Ingwersen J, Schwitalla T, et al. 2022. Noah-MP with the generic crop growth model Gecros in the WRF Model: effects of dynamic crop growth on land-atmosphere interaction. JGR Atmospheres. 127: e2022JD036518.

75. Rojas-León I, Christmann J, Schwan S, et al. 2022. Cluster-glass for low-cost white-light emission. Adv Mater. ePub Jun 24.

74. Dues C, Müller MJ, Chatterjee S, et al. 2022. Nonlinear optical response of ferroelectric oxides: first-principles calculations within the time and frequency domains. Phys Rev Materials. 6: 065202.

73. Bi MN, Rost S, Auge M, et al. 2022. Low-energy Se ion implantation in MoS2 monolayers. NPJ 2D Materials Applicat. ePub Jun 21.

72. Pèrez-Montaño LE, Rodriguez-Gomez V, Bervantes Sodi B, et al. 2022. The formation of low surface brightness galaxies in the IllustrisTNG simulation. Mon Not R Astron Soc. ePub Jun 21.

71. Sebastian R, Schreyer AM. 2022. Spanwise-inclined injection of unsteady jets in supersonic crossflow. AIAA AVIATION 2022 Forum.

70. Kumar S, Gosselet P, Huang D, et al. 2022. Parallel multiphysics simulation for the stabilized optimal transportation meshfree (OTM) method. J Comput Sci. ePub June 14.

69. Zamponi R, Satcunanathan S, Moreau S, et al. 2022. Investigation of Curle's dipolar sources on a porous airfoil interacting with incoming turbulence. In: Proceedings of the 28th AIAA/CEAS Aeroacoustics 2022 Conference.

68. Gondrum M, Niemöller M, Meinke M, et al. 2022. Landing gear noise mitigation by an upstream installed fairing. In: Proceedings of the 28th AIAA/CEAS Aeroacoustics 2022 Conference.

67. Satcunanathan S, Meinke M, Schroeder W. 2022. Numerical analysis of poro-serrated trailing-edge noise. In: Proceedings of the 28th AIAA/CEAS Aeroacoustics 2022 Conference.

66. Kempf D, Munz CD. 2022. Zonal hybrid computational aeroacoustics simulation of trailing edge noise using a high-order discontinuous Galerkin method. In: Proceedings of the 28th AIAA/CEAS Aeroacoustics 2022 Conference.

65. Alho M, Battarbee M, Pfau-Kempf Y, et al. 2022. Electron signatures of reconnection in a global eVlasiator simulation. Geophys Res Lett. ePub June 8.

64. Afzal A, Wellein G, Hager G. 2022. Addressing white-box modeling and simulation challenges in parallel computing. In: SIGSIM Conference on Principles of Advanced Discrete Simulation (SIGSIM-PADS ’22), June 8–10, 2022, Atlanta, GA, USA.

63. Yogi P, Joch J, Sanna S, Pfnür H. 2022. Electronic phase transitions in quasi-one-dimensional atomic chains: Au wires on Si(553). Phys Rev B. 105: 235407.

62. Ruiz Alvarado IA, Schmidt WG. 2022. Water/InP(001) from density functional theory. ACS Omega. 7(23): 19355-19364.

61. Lasek K, Ghorbani-Asl M, Pathirage, et al. 2022. Controlling stoichiometry in ultrathin van der Waals films. PtTe2, Pt2Te3, Pt3Te4, and Pt2Te2. ACS Nano. ePub June 2.

60. Lagemann C, Lagemann K, Mukherjee S, Schröder W. 2022. Generalization of deep recurrent optical flow estimation for particle–image velocimetry data. Meas Sci Technol. 33(9): 094003.

59. Dalla Brida M, Höllwieser R, Knechtli F, et al. 2022. Results for αs from the decoupling strategy. In: Proceedings of the 38th International Symposium on Lattice Field Theory, LATTICE2021, July 26-30, 2021.

58. Djukanovic D, von Hippel G, Koponen J, et al. 2022. Isovector axial vector form factors of the nucleon from lattice QCD with Nf = 2 + 1 Ο(a). In: Proceedings of the 38th International Symposium on Lattice Field Theory, LATTICE2021, July 26-30, 2021.

57. Paul S, Hanlon AD, Hörz B, et al. 2022. I = 1 π-π scattering at the physical point. In: Proceedings of the 38th International Symposium on Lattice Field Theory, LATTICE2021, July 26-30, 2021.

56. Nitzke I, Pohl S, Thol M, et al. 2022. How well does the Tang-Toennies potential represent the thermodynamic properties of argon? Mol Phys. e2078240.

55. The Event Horizon Telescope Collaboration. 2022. First Sagittarius A* Event Horizon Telescope Results (10 publications). Astrophys J Lett. 930.

54. Bocchini A, Gerstmann U, Schmidt WG. 2022. Oxygen vacancies in KTiOPO4: optical absorption from hybrid DFT. Phys Rev B. 105: 205118.

53. Krenz M, Gerstmann U, Schmidt WG. 2022. Bound polaron formation in lithium niobate from ab initio molecular dynamics. Appl Phys A. 128: 480.

52. Sabater E, Sola M, Salvador P, Andrada DM. 2022. Cage-size effects on the encapsulation of P2 by fullerenes. J Comp Chem. ePub May 12.

51. Bangga G, Seel F, Lutz T, Kühn T. 2022. Aerodynamic and acoustic cimulations of thick flatback airfoils employing high order DES methods. Adv Theor Simul. ePub May 12.

50. Norouzi MJ, Andric J, Vernet A, Pallares J. 2022. Shape evolution of long flexible fibers in viscous flows. Acta Mech. 233: 2077-2091.

49. Lesnicki D, Wank V, Cryan JD, et al. 2022. Lower degree of dissociation of pyruvic acid at water surfaces than in bulk. Phys Chem Chem Phys. 24: 13510.

48. Satcunanathan S, Meinke M, Schröder W. 2022. Impact of porous media on boundary layer turbulence. Fluids. 7(4): 139.

47. Luy JN, Henkel P, Grigjanis D, et al. Bonding character of intermediates in on-surface Ullmann reactions revealed with energy decomposition analysis. J Comput Chem. ePub.

46. Mastrikov YA, Gryaznov D, Sokolov MN, et al. 2022. Oxygen vacancy formation and migration within the antiphase boundaries in lanthanum scandate-based oxides: computational study. Materials. 15(7): 2695.

45. Schmitt S, Vo T, Lautenschlaeger MP, et al. 2022. Molecular dynamics simulation study of heat transfer across solid–fluid interfaces in a simple model system. Mol Phys. 120(10): e2057364.

44. Heinen M, Hoffmann M, Diewald, et al. 2022. Droplet coalescence by molecular dynamics and phase-field modeling. Phys Fluids 34: 042006.

43. Gao M, Kuhn T, Munz CD. 2022. On the investigation of oblique shock-wave/turbulent boundary-layer interactions with a high-order discontinuous Galerkin method. Int J Numer Methods Fluids. ePub Mar 30.

42. Sebastian R, Schreyer AM. 2022. Flow fields around spanwise-inclined elliptical jets in supersonic crossflow. Eur J Mechanics B Fluids. 94: 299-313.

41. Chandola S, Sanna S, Hogan, et al. 2022. Adsorbate-induced modifications in the optical response of the Si(553)–Au surface. Phys Status Solidi RRL. 16(6): 2200002.

40. Zhang F, Kujata M, Sebbar N, et al. 2022. Numerical study on flame stabilization and NOx formation in a novel burner system for sulfur combustion. Energy Fuels. 36(7): 4094-4106.

39. Strabac A, Greiwe DH, Hoffmann F, et al. 2022. Piloted simulation of the rotorcraft wind turbine wake interaction during hover and transit flights. Energies. 15(5): 1790.

38. Peter JMF, Kloker MJ. 2022. Direct numerical simulation of supersonic turbulent flow with film cooling by wall-parallel blowing. Phys Fluids. 34: 025125.

37. Janssen M, Falcke H, Kadler M, et al. 2022. Event Horizon Telescope observations of the jet launching and collimation in Centaurus A. Nat Astron. 5: 1017-1028.

36. Duan J, Chava P, Ghorbani-Asl M, et al. 2022. Self-driven broadband photodetectors based on MoSe2/FePS3 van der Waals c–p type-II heterostructures. ACS Appl Mater Interfaces. 14(9): 11927-11936.

35. Antolovic I, Vrabec J. 2022. Vapor–liquid–liquid equilibria of nitrogen + ethane by molecular simulation. Ind Eng Chem Res. 61(8): 3104-3112.

34. Isotta E, Mukherjee B, Bette S, et al. 2022. Static and dynamic components of Debye–Waller coefficients in the novel cubic polymorph of low-temperature disordered Cu2ZnSnS4. IUCrJ 9: 272-285.

33. Eberheim K, Dues C, Attaccalite C, et al. 2022. Tetraphenyl tetrel molecules and molecular crystals: from structural properties to nonlinear optics. J Phys Chem C. 126(7): 3713-3726.

32. Secchi F, Häber T, Gatti D, et al. 2022. Turbulent impinging jets on rough surfaces. GAMM Mitteilungen. 45: e202200005.

31. Rößler J, Antolovic I, Stephan S, Vrabec J. 2022. Assessment of thermodynamic models via Joule-Thomson inversion. Fluid Phase Equilib. 556: 113401.

30. Beyer J, Pfeiffer M, Fasoulas S. 2022. Non-equilibrium radiation modeling in a gas kinetic simulation code. J Quant Spectrosc Radiat Transfer. 280: 108083.

29. Kiwitt T, Fröhlich K, Meinke M, Schröder W. 2022. Nusselt correlation for ellipsoidal particles. Int J Multiphase Flow. 149: 103941.

28. Li J, Joseph T, Ghorbani-Asl M, et al. 2022. Edge and point-defect induced electronic and magnetic properties in monolayer PtSe2. Adv Funct Mater. 32(18): 2110428.

27. Bhowmik A, Alon OE. 2022. Longitudinal and transversal resonant tunneling of interacting bosons in a two-dimensional Josephson junction. Sci Rep. 12: 627.

26. Kretschmer S, Ghaderzadeh S, Facsko S, Krasheninnikov AV. 2022. Threshold ion energies for creating defects in 2D materials from first-principles calculations: chemical interactions are important. J Phys Chem Lett. 13(2): 514-519.

25. Jafari V, Wittmer N, Neumann P. 2022. Massively parallel molecular-continuum flow simulation with error control and dynamic ensemble handling. In: International Conference on High Performance Computing in Asia-Pacific Region (HPC Asia2022), January 12–14, 2022, Virtual Event, Japan. ACM, New York, NY, USA.

24. Heinen M, Chatwell RS, Homes S, et al. 2022. Molecular modeling and simulation: model development, thermodynamic properties, scaling behavior and data management. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 541-559.

23. Seiz M, Hoffrogge P, Hierl H, et al. 2022. Phase-field simulations with the grand potential approach. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 561-577.

22. Albers M, Meinke M, Schröder W. 2022. Comparison of two airfoils for active drag reduction in turbulent flow. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 281-294.

21. Müller J, Hillebrand M, Ehrle M, et al. 2022. Studies on the applicability of a simplified gust simulation approach in the CFD code TAU. In: Nagel et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 401-418.

20. Steigerwald J, Ibach M, Reutzsch J, Weigand B. 2022. Towards the numerical determination of the splashing threshold of two-component drop film interactions. In: Nagel et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 261-279.

19. Keßler M, Frey F, Letzgus J, et al. 2022. Progress in IAG's rotorcraft simulation framework. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 331-341.

18. Warrach-Sagi K, Schwitalla T. 2022. Publication and analyses of high-resolution regional climate simulations for Europe. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 463-467.

17. Chu X, Wang W, Müller J, et al. 2022. Turbulence modulation and energy transfer in turbulent channel flow coupled with one-side porous media. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 373-386.

16. Evrim C, Laurien E. 2022. Numerical analysis of stratified T-junction mixing flows. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 359-372.

15. Hirschmann S, Kronenburg A, Glass CW, Pflüger D. 2022. Project report on "load balancing for large-scale soot particle agglomeration simulations" (reprint). In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 513-525.

14. Beck A, Gao M, Kempf D, et al. 2022. Increasing the flexibility of the high order discontinuous Galerkin framework FLEXI towards large scale industrial applications. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 343-358.

13. Shen X, Vogelsberger M, Nelson D, et al. 2022. High-redshift predictions from IllustrisTNG - III. infrared luminosity functoins, obscured star formation, and dust temperature of high-redshift galaxies. Mon Not R Astron Soc. 510(4): 5560-5578.

12. Steinhausen M, Zirwes T, Ferraro, et al. 2022. Turbulent flame-wall interaction of premixed flames using Quadrature-based Moment Methods (QbMM) and tabulated chemistry: an a priori analysis. Int J Heat Fluid Flow. 93: 108913.

11. Ullah J, Kamoun S, Müller J, Lutz T. 2022. Active gust load alleviation by means of steady and dynamic trailing and leading edge flap deflections at transonic speeds. AIAA Scitech 2022 Forum, Jan 3-7, 2022.

10. Beltran BP, Herff S, Pausch K, et al. 2022. Analysis of the impact of chemistry models on the non-equidiffusion effects of lean premixed hydrogen flames. AIAA Scitech 2022 Forum, Jan 3-7, 2022.

9. Zirwes T, Zhang F, Denev JA, et al. 2022. Implementation of Lagrangian surface tracking for high performance computing. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 223-236.

8. Jain M, Gerstmann U, Schmidt TW, Aldahhak H. 2022. Adatom mediated adsorption of N-heterocyclic carbenes on Cu(111) and Au(111). J Comput Chem. 43: 413-420.

7. Sebastian R, Schreyer AM. 2021. Influence of crossflow Mach number on spanwise-inclined jet injection. AIAA Scitech 2022 Forum, Jan 3-7, 2022.

6. Lesnicki D, Sulpizi M. 2022. Ab initio molecular dynamics simulation of vibrational energy relaxation at the solid/liquid interface. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 87-99.

5. Schering P, Scherer PW, Uhrig GS. 2022. Simulation of nonequilibrium spin dynamics in quantum dots subjected to periodic laser pulses. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 115-131.

4. Lode AUJ, Alon OE, Bastarrachea-Magnani MA, et al. 2022. MCTDH-X: The multiconfigurational time-dependent Hartree Method for indistinguishable particles high-performance computation project. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 21-45.

3. Krämer A, Maier B, Rau T, et al. 2022. Multi-physics multi-scale HPC simulations of skeletal muscles. In: Nagel WE et al (eds), High Performance Computing in Science and Engineering '20. Springer. p. 185-203.

2. Flores-Freitas R, Chies-Santos AL, Furlanetto C, et al. 2022. Relic galaxy analogues in TNG50 simulation: the formation pathways of surviving red nuggets in a cosmological simulation. Mon Not R Astron Soc. 512(1): 245-264

1. Qian W, Kronenburg A, Hui X, et al. 2022. Effects of agglomerate characteristics on their collision kernels in the free molecular regime. J Aerosol Sci. 159: 105868.