2024

Machkour, Jasin (2024)
Development of Fast Machine Learning Algorithms for False Discovery Rate Control in Large-Scale High-Dimensional Data.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00028231
Dissertation, Erstveröffentlichung, Verlagsversion

Wouw, Jonathan van de (2024)
Aerothermal Impact of Time-Resolved Inlet Boundary Conditions in High-Pressure Turbine Simulations.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00028652
Dissertation, Erstveröffentlichung, Verlagsversion

Xu, Q. ; Yuan, X. ; Eckert, J. ; Şopu, D. (2024)
Crack-healing mechanisms in high-entropy alloys under ion irradiation.
In: Acta Materialia, 263
doi: 10.1016/j.actamat.2023.119488
Artikel, Bibliographie

Peng, Xiang-Long ; Fathidoost, Mozhdeh ; Lin, Binbin ; Yang, Yangyiwei ; Xu, Bai-Xiang (2024)
What can machine learning help with microstructure-informed materials modeling and design?
In: MRS Bulletin
doi: 10.1557/s43577-024-00797-4
Artikel, Bibliographie

Graf, Christoph ; Coors, Florian ; Marx, Falko ; Dieringer, Paul ; Zeneli, Myrto ; Stamatopoulos, Panagiotis ; Atsonios, Konstantinos ; Alobaid, Falah ; Ströhle, Jochen ; Epple, Bernd (2024)
Development of a CFD-DEM Model for a 1 MWth Chemical Looping Gasification Pilot Plant Using Biogenic Residues as Feedstock.
In: Energy & Fuels, 38 (19)
doi: 10.1021/acs.energyfuels.4c02571
Artikel, Bibliographie

Ruan, Hui ; Peng, Xiang-Long ; Yang, Yangyiwei ; Gross, Dietmar ; Xu, Bai-Xiang (2024)
Phase-field ductile fracture simulations of thermal cracking in additive manufacturing.
In: Journal of the Mechanics and Physics of Solids, 191
doi: 10.1016/j.jmps.2024.105756
Artikel, Bibliographie

Goertz, Florian ; Janetzke, Timm ; Schiffer, Heinz-Peter (2024)
Improved modelling of the turbulent heat flux for film cooling applications in RANS with a machine learned turbulent thermal diffusivity distribution.
GPPS Chania24. Chania, Greece (04.09.2024 - 06.09.2024)
doi: 10.33737/gpps24-tc-072
Konferenzveröffentlichung, Bibliographie

Gründler, Jonathan ; Lehmann, Knut ; Schiffer, Heinz-Peter (2024)
The Effect of Unsteady Inlet Boundary Conditions on the Aero-Thermal Behavior of High-Pressure Turbine Vanes – A Numerical Study Using Scale-Resolving Simulations.
In: Journal of Turbomachinery, 147 (1)
doi: 10.1115/1.4065858
Artikel, Bibliographie

Peng, Xiang-Long ; Xu, Bai-Xiang (2024)
Unraveling impacts of polycrystalline microstructures on ionic conductivity of ceramic electrolytes by computational homogenization and machine learning.
In: Journal of Applied Physics, 136 (10)
doi: 10.1063/5.0223138
Artikel, Bibliographie

Radermacher, Benedikt ; Klausmann, Fabian ; Bargon, Jonas ; Lücke, Marvin ; Schiffer, Heinz-Peter ; Becker, Bernd (2024)
Aerodynamic Investigation of Different Variable Stator Configurations in a 1.5-stage Transonic Compressor.
26th Conference of the International Society for Air Breathing Engines. Toulouse, France (22.09.2024 – 27.09.2024)
Konferenzveröffentlichung, Bibliographie

Erhard, Linus C. ; Utt, Daniel Thomas ; Klomp, Arne Jan ; Albe, Karsten (2024)
Crystal structure identification with 3D convolutional neural networks with application to high-pressure phase transitions in SiO2.
In: Modelling and Simulation in Materials Science and Engineering, 32 (6)
doi: 10.1088/1361-651X/ad64f3
Artikel, Bibliographie

Dashjav, Enkhtsetseg ; Gerhards, Marie-Theres ; Klein, Felix ; Grüner, Daniel ; Hansen, Thomas C. ; Rohrer, Jochen ; Albe, Karsten ; Fattakhova-Rohlfing, Dina ; Tietz, Frank (2024)
Phase-field determination of NaSICON materials in the quaternary system Na₂O-P₂O₅-SiO₂-ZrO₂: II. Glass-ceramics and the phantom of excessive vacancy formation.
In: Next Energy, 4
doi: 10.1016/j.nxener.2024.100130
Artikel, Bibliographie

Yang, Yangyiwei ; Bharech, Somnath ; Finger, Nick ; Zhou, Xiandong ; Schröder, Jörg ; Xu, Bai-Xiang (2024)
Elasto-plastic residual stress analysis of selective laser sintered porous materials based on 3D-multilayer thermo-structural phase-field simulations.
In: npj Computational Materials, 10 (1)
doi: 10.1038/s41524-024-01296-5
Artikel, Bibliographie

Leimeroth, Niklas ; Rohrer, Jochen ; Albe, Karsten (2024)
Structure–property relations of silicon oxycarbides studied using a machine learning interatomic potential.
In: Journal of the American Ceramic Society, 107 (10)
doi: 10.1111/jace.19932
Artikel, Bibliographie

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2024)
Mo–Si alloys studied by atomistic computer simulations using a novel machine‐learning interatomic potential: thermodynamics and interface phenomena.
In: Advanced Engineering Materials, 26 (17)
doi: 10.1002/adem.202302043
Artikel, Bibliographie

Cui, Kai ; Dayanikli, Gökce ; Laurière, Mathieu ; Geist, Matthieu ; Pietquin, Oliver ; Koeppl, Heinz (2024)
Learning Discrete-Time Major-Minor Mean Field Games.
38th AAAI Conference on Artificial Intelligence. Vancouver, Canada (20.02.2024 - 27.02.2024)
doi: 10.1609/aaai.v38i9.28818
Konferenzveröffentlichung, Bibliographie

Fathidoost, Mozhdeh ; Yang, Yangyiwei ; Thor, Nathalie ; Bernauer, Jan ; Pundt, Astrid ; Riedel, Ralf ; Xu, Bai-Xiang (2024)
Thermal conductivity analysis of polymer‐derived nanocomposite via image‐based structure reconstruction, computational homogenization, and machine learning.
In: Advanced Engineering Materials, 26 (17)
doi: 10.1002/adem.202302021
Artikel, Bibliographie

Peng, Xiang-Long ; Xu, Bai-Xiang (2024)
Data-driven inverse design of composite triangular lattice structures.
In: International Journal of Mechanical Sciences, 265
doi: 10.1016/j.ijmecsci.2023.108900
Artikel, Bibliographie

Chen, Wan-Xin ; Allen, Jeffery M. ; Rezaei, Shahed ; Furat, Orkun ; Schmidt, Volker ; Singh, Avtar ; Weddle, Peter J. ; Smith, Kandler ; Xu, Bai-Xiang (2024)
Cohesive phase-field chemo-mechanical simulations of inter- and trans- granular fractures in polycrystalline NMC cathodes via image-based 3D reconstruction.
In: Journal of Power Sources, 596
doi: 10.1016/j.jpowsour.2024.234054
Artikel, Bibliographie

Norouzi, Mohammad ; Morew, Nicolas ; Ilias, Qamar ; Rothenberger, Lukas ; Jannesari, Ali ; Wolf, Felix (2024)
Fast data-dependence profiling through prior static analysis.
In: Parallel Computing, 119
doi: 10.1016/j.parco.2024.103063
Artikel, Bibliographie

Machkour, Jasin ; Muma, Michael ; Palomar, Daniel P. (2024)
High-Dimensional False Discovery Rate Control for Dependent Variables.
doi: 10.48550/arXiv.2401.15796
Report, Bibliographie

Machkour, Jasin ; Palomar, Daniel P. ; Muma, Michael (2024)
FDR-Controlled Portfolio Optimization for Sparse Financial Index Tracking.
doi: 10.48550/arXiv.2401.15139
Report, Bibliographie

Machkour, Jasin ; Breloy, Arnaud ; Muma, Michael ; Palomar, Daniel P. ; Pascal, Frédéric (2024)
Sparse PCA with False Discovery Rate Controlled Variable Selection.
doi: 10.48550/arXiv.2401.08375
Report, Bibliographie

Cao, Qun ; Diefenbach, Martin ; Maguire, Calum ; Krewald, Vera ; Muldoon, Mark J. ; Hintermair, Ulrich (2024)
Water Co-catalysis in aerobic Olefin epoxidation mediated by Ruthenium Oxo complexes.
In: Chemical Science
doi: 10.1039/D3SC05516G
Artikel, Bibliographie

Gallenkamp, Charlotte ; Kramm, Ulrike I. ; Krewald, Vera (2024)
FeN4 environments upon reduction: a computational analysis of spin states, spectroscopic properties, and active species.
In: JACS Au - an open access journal of the American Chemical Society
doi: 10.1021/jacsau.3c00714
Artikel, Bibliographie

Ghorbani, Elaheh ; Jin, Xiaowei ; Perera, Delwin ; Schneider, Reinhard ; Gerthsen, Dagmar ; Hariskos, Dimitrios ; Menner, Richard ; Witte, Wolfram ; Albe, Karsten (2024)
Influence of oxygen content on the properties of In₂(OₓS₁₋ₓ)₃ used as buffer material in Cu(In,Ga)Se₂ solar cells.
In: Journal of Applied Physics, 135 (7)
doi: 10.1063/5.0184698
Artikel, Bibliographie

Sicolo, Sabrina ; Sadowski, Marcel ; Vettori, Kilian ; Bianchini, Matteo ; Janek, Jürgen ; Albe, Karsten (2024)
Off-stoichiometry, vacancy trapping, and pseudo-irreversible first-cycle capacity in LiNiO₂.
In: Chemistry of Materials, 36 (1)
doi: 10.1021/acs.chemmater.3c02534
Artikel, Bibliographie

Heppe, Nils ; Gallenkamp, Charlotte ; Snitkoff-Sol, Rifael Z. ; Paul, Stephen D. ; Segura-Salas, Nicole ; Haak, Hendrik ; Moritz, Dominik C. ; Kaiser, Bernhard ; Jaegermann, Wolfram ; Potapkin, Vasily ; Jafari, Atefeh ; Schünemann, Volker ; Leupold, Olaf ; Elbaz, Lior ; Krewald, Vera ; Kramm, Ulrike I. (2024)
Applying nuclear forward scattering as in situ and operando tool for the characterization of FeN4 moieties in the hydrogen evolution reaction.
In: Journal of the American Chemical Society, 146 (18)
doi: 10.1021/jacs.4c00436
Artikel, Bibliographie

Scherz, Frederik ; Bauer, Markus ; Domenianni, Luis ; Hoyer, Carolin ; Schmidt, Jonas ; Sarkar, Biprajit ; Vöhringer, Peter ; Krewald, Vera (2024)
Ultrafast photogeneration of a metal-organic nitrene from 1,1’-diazidoferrocene.
In: Chemical Science, 15 (18)
doi: 10.1039/D4SC00883A
Artikel, Bibliographie

Pocock, Emily ; Diefenbach, Martin ; Hood, Thomas M. ; Nunn, Michael ; Richards, Emma ; Krewald, Vera ; Webster, Ruth L. (2024)
Synthetic and mechanistic studies into the reductive functionalization of nitro compounds catalyzed by an iron(salen) complex.
In: Journal of the American Chemical Society, 146 (29)
doi: 10.1021/jacs.4c02797
Artikel, Bibliographie

Escomel, Léon ; Martins, Frederico F. ; Vendier, Laure ; Coffinet, Anaïs ; Queyriaux, Nicolas ; Krewald, Vera ; Simonneau, Antoine (2024)
Coordination of Al(C6F5)3vs. B(C6F5)3 on group 6 end-on dinitrogen complexes: chemical and structural divergences.
In: Chemical Science, 15 (29)
doi: 10.1039/d4sc02713b
Artikel, Bibliographie

Šrut, Adam ; Lear, Benjamin J. ; Krewald, Vera (2024)
Symmetric electron transfer coordinates are intrinsic to bridged systems: an ab initio treatment of the Creutz–Taube ion.
In: Angewandte Chemie International Edition, 63 (31)
doi: 10.1002/anie.202404727
Artikel, Bibliographie

2023

Goßling, Mareen ; Rittinghaus, Silja-Katharina ; Bharech, Somnath ; Yang, Yangyiwei ; Wilms, Markus B. ; Becker, Louis ; Weber, Sebastian ; Xu, Bai-Xiang ; Gökce, Bilal (2023)
Towards enhancing ODS composites in laser powder bed fusion: Investigating the incorporation of laser-generated zirconia nanoparticles in a model iron–chromium alloy.
In: Journal of Materials Research
doi: 10.1557/s43578-023-01267-4
Artikel, Bibliographie

Machkour, Jasin ; Muma, Michael ; Palomar, Daniel P. (2023)
The Informed Elastic Net for Fast Grouped Variable Selection and FDR Control in Genomics Research.
9th International Workshop on Computational Advances in Multi-Sensor Adaptive Processing. Herradura, Costa Rica (10.12.2023 - 13.12.2023)
doi: 10.1109/CAMSAP58249.2023.10403489
Konferenzveröffentlichung, Bibliographie

Sontheimer, Henrik ; Elsäßer, Leon ; Stephan, Peter ; Gambaryan-Roisman, Tatiana (2023)
Simultaneous and Non-Simultaneous Drop Impact onto a Wall.
Twentieth International Conference on Flow Dynamics. Sendai, Miyagi, Japan (06.11.2023-08.11.2023)
doi: 10.26083/tuprints-00026393
Konferenzveröffentlichung, Erstveröffentlichung, Verlagsversion

Ritter, Marcus ; Tarraf, Ahmad ; Geiß, Alexander ; Daoud, Nour ; Mohr, Bernd ; Wolf, Felix (2023)
Conquering Noise With Hardware Counters on HPC Systems.
Workshop on Programming and Performance Visualization Tools (ProTools), held in conjunction with the Supercomputing Conference (SC22). Dallas, USA (13.-18.11.2022)
doi: 10.1109/ProTools56701.2022.00007
Konferenzveröffentlichung, Bibliographie

Klein, Jonas (2023)
Schnittgrößenverteilung in statisch unbestimmten Betonbauteilen mit nichtmetallischer Bewehrung - Untersuchungen zur Zuverlässigkeit von Durchlaufsystemen großer Biegeschlankheit im Grenzzustand der Tragfähigkeit.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00024569
Dissertation, Erstveröffentlichung, Verlagsversion

Ritter, Marcus ; Wolf, Felix (2023)
Extra-Deep: Automated Empirical Performance Modeling for Distributed Deep Learning.
SC-W 2023: Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis. Denver, USA (12.-17.11.2023)
doi: 10.1145/3624062.3624204
Konferenzveröffentlichung, Bibliographie

Hück, Alexander ; Jammer, Tim ; Jenke, Joachim ; Bischof, Christian (2023)
Investigating the Real-World Applicability of MPI Correctness Benchmarks.
International Conference on High Performance Computing, Network, Storage, and Analysis 2023. Denver, USA (12.11.2023 - 17.11.2023)
doi: 10.1145/3624062.3624091
Konferenzveröffentlichung, Bibliographie

Yang, Yangyiwei ; Kühn, Patrick ; Fathidoost, Mozhdeh ; Xu, Bai-Xiang (2023)
Micromagnetics and multiscale hysteresis simulations of permanent magnets.
In: COMPEL - The international journal for computation and mathematics in electrical and electronic engineering
doi: 10.1108/compel-12-2022-0424
Artikel, Bibliographie

Chen, Xing ; Lin, Binbin ; Schuster, Miriam ; Chen, Suwen ; Xu, Bai-Xiang ; Schneider, Jens (2023)
Effect of moisture on the delamination properties of fractured PVB-laminated glass: A joint experimental and numerical study.
In: Composite Structures, 322
doi: 10.1016/j.compstruct.2023.117381
Artikel, Bibliographie

Hück, Alexander ; Jammer, Tim ; Jenke, Joachim ; Bischof, Christian (2023)
Investigating the Usage of MPI at Argument-Granularity in HPC Codes.
30th European MPI Users' Group Meeting (EuroMPI'23). Bristol, United Kingdom (11.09.2023-13.09.2023)
doi: 10.1145/3615318.3615322
Konferenzveröffentlichung, Bibliographie

Cui, Kai ; Baumgärtner, Lars ; Yilmaz, Mustafa Burak ; Li, Mengguang ; Fabian, Christian ; Becker, Benjamin ; Xiang, Lin ; Bauer, Maximilian ; Koeppl, Heinz (2023)
UAV Swarms for Joint Data Ferrying and Dynamic Cell Coverage via Optimal Transport Descent and Quadratic Assignment.
48th Conference on Local Computer Networks. Daytona Beach, USA (02.10.2023 - 05.10.2023)
doi: 10.1109/LCN58197.2023.10223388
Konferenzveröffentlichung, Bibliographie

Machkour, Jasin ; Muma, Michael ; Palomar, Daniel P. (2023)
False Discovery Rate Control for Fast Screening of Large-Scale Genomics Biobanks.
22nd IEEE Statistical Signal Processing Workshop. Hanoi, Vietnam (02.07.2023 - 05.07.2023)
doi: 10.1109/SSP53291.2023.10207957
Konferenzveröffentlichung, Bibliographie

Oyedeji, Timileyin David ; Yang, Yangyiwei ; Egger, Herbert ; Xu, Bai-Xiang (2023)
Variational quantitative phase-field modeling of non-isothermal sintering process.
In: Physical Review E, 108
doi: 10.1103/PhysRevE.108.025301
Artikel, Bibliographie

Kreutzer, Sebastian ; Iwainsky, Christian ; Garcia-Gasulla, Marta ; Lopez, Victor ; Bischof, Christian (2023)
Runtime-adaptable selective performance instrumentation.
37th IEEE International Parallel and Distributed Processing Symposium. St.Petersburg, USA (15.05.2023-19.05.2023)
doi: 10.1109/IPDPSW59300.2023.00073
Konferenzveröffentlichung, Bibliographie

Hellwig, Christian ; Czappa, Fabian ; Michel, Martin ; Bertrand, Reinhold ; Wolf, Felix (2023)
Satellite Collision Detection using Spatial Data Structures.
2023 IEEE International Parallel and Distributed Processing Symposium. St. Petersburg, USA (15.-19.05.2023)
doi: 10.1109/IPDPS54959.2023.00078
Konferenzveröffentlichung, Bibliographie

Cui, K. ; Li, M. ; Fabian, C. ; Koeppl, H. (2023)
Scalable Task-Driven Robotic Swarm Control via Collision Avoidance and Learning Mean-Field Control.
40th IEEE International Conference on Robotics and Automation (ICRA2023). London, United Kingdom (29.05.2023 - 02.06.2023)
doi: 10.1109/ICRA48891.2023.10161498
Konferenzveröffentlichung, Bibliographie

Yang, Yangyiwei ; Oyedeji, Timileyin David ; Zhou, Xiandong ; Albe, Karsten ; Xu, Bai-Xiang (2023)
Tailoring magnetic hysteresis of additive manufactured Fe-Ni permalloy via multiphysics-multiscale simulations of process-property relationships.
In: npj Computational Materials, 9 (1)
doi: 10.1038/s41524-023-01058-9
Artikel, Bibliographie

Ghorbani, Elaheh ; Schiller, Martin ; Falk, Hans H. ; Wägele, Leonard A. ; Eckner, Stefanie ; d’Acapito, Francesco ; Scheer, Roland ; Albe, Karsten ; Schnohr, Claudia S. (2023)
Elucidating the local structure of V substitutes in In2S3 as potential intermediate band material by x-ray absorption spectroscopy and first principles calculations.
In: Journal of Physics: Energy, 5 (3)
doi: 10.1088/2515-7655/acd95b
Artikel, Bibliographie

Asheri, Armin ; Fathidoost, Mozhdeh ; Glavas, Vedran ; Rezaei, Shahed ; Xu, Bai-Xiang (2023)
Data-driven multiscale simulation of solid-state batteries via machine learning.
In: Computational Materials Science, 226
doi: 10.1016/j.commatsci.2023.112186
Artikel, Bibliographie

Gründler, Jonathan ; Lehmann, Knut ; Schiffer, Heinz-Peter (2023)
The Effect of Unsteady Inlet Boundary Conditions on the Aero-Thermal Behavior of High-Pressure Turbine Vanes: A Numerical Study Using Scale-Resolving Simulations.
ASME Turbo Expo 2023: Turbomachinery Technical Conference and Exposition. Boston, Massachusetts, USA (26.06.2023-30.06.2023)
doi: 10.1115/GT2023-100884
Konferenzveröffentlichung, Bibliographie

Linne, Marius ; Ade, Dominik ; Eitenmüller, Johannes ; Leichtfuss, Sebastian ; Schiffer, Heinz-Peter ; Lyko, Christoph ; Schmid, Gregor (2023)
Investigation of the aerodynamic interaction between rotor and second stator in the large scale turbine rig.
ASME Turbo Expo 2023. Boston, Massachusetts, USA (26.06.2023 - 30.06.2023)
doi: 10.1115/GT2023-101246
Konferenzveröffentlichung, Bibliographie

Şopu, D. (2023)
STZ-Vortex model: the key to understand STZ percolation and shear banding in metallic glasses.
In: Journal of Alloys and Compounds, 960
doi: 10.1016/j.jallcom.2023.170585
Artikel, Bibliographie

Sontheimer, Henrik ; Gholijani, Alireza ; Stephan, Peter ; Gambaryan-Roisman, Tatiana (2023)
Hydrodynamics and heat transport during the vertical coalescence of multiple drops impacting successively onto a hot wall.
In: International Journal of Heat and Mass Transfer, 204
doi: 10.1016/j.ijheatmasstransfer.2023.123856
Artikel, Bibliographie

Lin, Binbin ; Medghalchi, Setareh ; Korte-Kerzel, Sandra ; Xu, Bai-Xiang (2023)
A Machine Learning Enabled Image‐data‐driven End‐to‐end Mechanical Field Predictor For Dual‐Phase Steel.
In: PAMM - Proceedings in Applied Mathematics and Mechanics, 22 (1)
doi: 10.1002/pamm.202200110
Artikel, Bibliographie

Schneider, Christian ; Schmidt, Christoph P. ; Neumann, Anton ; Clausnitzer, Moritz ; Sadowski, Marcel ; Harm, Sascha ; Meier, Christoph ; Danner, Timo ; Albe, Karsten ; Latz, Arnulf ; Wall, Wolfgang A. ; Lotsch, Bettina V. (2023)
Effect of particle size and pressure on the transport properties of the fast ion conductor t-Li7SiPS8.
In: Advanced Energy Materials
doi: 10.1002/aenm.202203873
Artikel, Bibliographie

Fathidoost, Mozhdeh ; Yang, Yangyiwei ; Oechsner, Matthias ; Xu, Bai-Xiang (2023)
Data-driven thermal and percolation analyses of 3D composite structures with interface resistance.
In: Materials & Design, 227
doi: 10.1016/j.matdes.2023.111746
Artikel, Bibliographie

Klomp, Arne J. ; Porz, Lukas ; Albe, Karsten (2023)
The nature and motion of deformation-induced dislocations in SrTiO3: Insights from atomistic simulations.
In: Acta Materialia, 242
doi: 10.1016/j.actamat.2022.118404
Artikel, Bibliographie

Heppe, Nils ; Gallenkamp, Charlotte ; Paul, Stephen Daniel ; Segura-Salas, Nicole ; Rhein, Niklas von ; Kaiser, Bernd ; Jaegermann, Wolfram ; Jafari, Atefeh ; Sergueev, Ilya ; Krewald, Vera ; Kramm, Ulrike I. (2023)
Substituent effects in iron porphyrin catalysts for the hydrogen evolution reaction.
In: Chemistry – A European Journal, 29 (10)
doi: 10.1002/chem.202202465
Artikel, Bibliographie

Ruan, Hui ; Rezaei, Shahed ; Yang, Yangyiwei ; Gross, Dietmar ; Xu, Bai-Xiang (2023)
A thermo-mechanical phase-field fracture model: Application to hot cracking simulations in additive manufacturing.
In: Journal of the Mechanics and Physics of Solids, 172
doi: 10.1016/j.jmps.2022.105169
Artikel, Bibliographie

Rezaei, Shahed ; Okoe-Amon, Jacob Niikoi ; Varkey, Cerun Alex ; Asheri, Armin ; Ruan, Hui ; Xu, Bai-Xiang (2023)
A cohesive phase-field fracture model for chemo-mechanical environments: Studies on degradation in battery materials.
In: Theoretical and Applied Fracture Mechanics, 124
doi: 10.1016/j.tafmec.2023.103758
Artikel, Bibliographie

Šrut, Adam ; Lear, Benjamin J. ; Krewald, Vera (2023)
The Marcus dimension: identifying the nuclear coordinate for electron transfer from ab initio calculations.
In: Chemical Science, 14 (34)
doi: 10.1039/D3SC01402A
Artikel, Bibliographie

Hood, Thomas M. ; Lau, Samantha ; Diefenbach, Martin ; Firmstone, Leah ; Mahon, Mary ; Krewald, Vera ; Webster, Ruth L. (2023)
The Complex Reactivity of [(salen)Fe]2(μ-O) with HBpin and Its Implications in Catalysis.
In: ACS Catalysis, 13
doi: 10.1021/acscatal.3c02898
Artikel, Bibliographie

Papadakis, Michael ; Barrozo, Alexandre ; Delmotte, Léa ; Straistari, Tatiana ; Shova, Sergiu ; Réglier, Marius ; Krewald, Vera ; Bertaina, Sylvain ; Hardré, Renaud ; Orio, Maylis (2023)
How Metal Nuclearity Impacts Electrocatalytic H₂ Production in Thiocarbohydrazone-Based Complexes.
In: Inorganics, 11 (4)
doi: 10.3390/inorganics11040149
Artikel, Bibliographie

Šrut, Adam ; Krewald, Vera (2023)
Vibrational coherences of the photoinduced mixed-valent Creutz–Taube Ion revealed by excited state dynamics.
In: The Journal of Physical Chemistry A
doi: 10.1021/acs.jpca.3c04415
Artikel, Bibliographie

Sontheimer, Henrik ; Stephan, Peter ; Gambaryan-Roisman, Tatiana (2023)
Numerical simulation of a drop train impacting a superheated wall.
17th International Heat Transfer Conference. Cape Town, South Africa (14.08.2023-18.08.2023)
doi: 10.1615/ihtc17.410-20
Konferenzveröffentlichung, Bibliographie

Martins, Frederico F. ; Krewald, Vera (2023)
Cooperative dinitrogen activation: identifying the push‐pull effects of transition metals and Lewis acids in molecular orbital diagrams.
In: European Journal of Inorganic Chemistry, 26 (35)
doi: 10.1002/ejic.202300268
Artikel, Bibliographie

Faka, Vasiliki ; Agne, Matthias T. ; Till, Paul ; Bernges, Tim ; Sadowski, Marcel ; Gautam, Ajay ; Albe, Karsten ; Zeier, Wolfgang G. (2023)
Pressure dependence of ionic conductivity in site disordered lithium superionic argyrodite Li₆PS₅Br.
In: Energy Advances, 2 (11)
doi: 10.1039/D3YA00424D
Artikel, Bibliographie

Reimann, Thorsten ; Bischof, Christian (2023)
Developing Services for Scientific Communities: Experiences from the National High Performance Computing Program in Germany.
Platform for Advanced Scientific Computing Conference (PASC'23). Davos, Switzerland (26.-28.06.2023)
Konferenzveröffentlichung, Bibliographie

2022

Santos, David A. ; Andrews, Justin L. ; Lin, Binbin ; Jesus, Luis R. de ; Luo, Yuting ; Pas, Savannah ; Gross, Michelle A. ; Carillo, Luis ; Stein, Peter ; Ding, Yun ; Xu, Bai-Xiang ; Banerjee, Sarbajit (2022)
Multivariate hyperspectral data analytics across length scales to probe compositional, phase, and strain heterogeneities in electrode materials.
In: Patterns
doi: 10.1016/j.patter.2022.100634
Artikel, Bibliographie

Jammer, Tim ; Bischof, Christian (2022)
Compiler-enabled optimization of persistent MPI Operations.
SC22: The International Conference for High Performance Computing, Networking, Storage and Analysis. Dallas, USA (13.11.2022-18.11.2022)
doi: 10.1109/ExaMPI56604.2022.00006
Konferenzveröffentlichung, Bibliographie

Klomp, Arne J. ; Khachaturyan, Ruben ; Wallis, Theophilus ; Albe, Karsten ; Grünebohm, Anna (2022)
Thermal stability of nanoscale ferroelectric domains by molecular dynamics modeling.
In: Physical Review Materials, 6 (10)
doi: 10.1103/PhysRevMaterials.6.104411
Artikel, Bibliographie

Machkour, Jasin ; Muma, Michael ; Palomar, Daniel P. (2022)
False Discovery Rate Control for Grouped Variable Selection in High-Dimensional Linear Models Using the T-Knock Filter.
30th European Signal Processing Conference. Belgrade, Serbia (29.08.2022-02.09.2022)
doi: 10.23919/EUSIPCO55093.2022.9909883
Konferenzveröffentlichung, Bibliographie

Machkour, Jasin ; Muma, Michael ; Palomar, Daniel P. (2022)
The Terminating-Random Experiments Selector: Fast High-Dimensional Variable Selection with False Discovery Rate Control.
doi: 10.48550/arXiv.2110.06048
Report, Bibliographie

Villa, Lorenzo ; Albe, Karsten (2022)
Role of doping and defect quenching in antiferroelectric NaNbO3 from first principles.
In: Physical Review B, 106 (13)
doi: 10.1103/PhysRevB.106.134101
Artikel, Bibliographie

Sontheimer, Henrik ; Schlawitschek, Christiane ; Batzdorf, Stefan ; Stephan, Peter ; Gambaryan-Roisman, Tatiana
Hrsg.: Schulte, Kathrin ; Tropea, Cameron ; Weigand, Bernhard (2022)
Numerical Simulation of Heat Transfer and Evaporation During Impingement of Drops onto a Heated Wall.
In: Droplet Dynamics Under Extreme Ambient Conditions
doi: 10.1007/978-3-031-09008-0_14
Buchkapitel, Bibliographie

Ni, Lingmei ; Gallenkamp, Charlotte ; Wagner, Stephan ; Bill, Eckhard ; Krewald, Vera ; Kramm, Ulrike I. (2022)
Identification of the catalytically dominant iron environment in iron- and nitrogen-doped carbon catalysts for the oxygen reduction reaction.
In: Journal of the American Chemical Society, 144 (37)
doi: 10.1021/jacs.2c04865
Artikel, Bibliographie

Utt, Daniel ; Lee, Subin ; Xing, Yaolong ; Jeong, Hyejin ; Stukowski, Alexander ; Oh, Sang Ho ; Dehm, Gerhard ; Albe, Karsten (2022)
The origin of jerky dislocation motion in high-entropy alloys.
In: Nature Communications, 13 (1)
doi: 10.1038/s41467-022-32134-1
Artikel, Bibliographie

Zhou, Xiandong ; Reimuth, Christoph ; Xu, Bai-Xiang (2022)
Phase-field simulation of misfit dislocations in two-phase electrode particles: Driving force calculation and stability analysis.
In: International Journal of Solids and Structures, 249
doi: 10.1016/j.ijsolstr.2022.111688
Artikel, Bibliographie

Nöttgen, Hannah ; Czappa, Fabian ; Wolf, Felix (2022)
Accelerating Brain Simulations with the Fast Multipole Method.
28th International Conference on Parallel and Distributed Computing (Euro-Par 2022). Glasgow, United Kingdom (22.-26.08.2022)
doi: 10.1007/978-3-031-12597-3_24
Konferenzveröffentlichung, Bibliographie

Krüger, Benno ; Dammel, Frank ; Stephan, Peter (2022)
Modeling a large thermal energy storage system using RANS turbulence models and high-resolution measurement data.
MCM'22. Prag (31.07.2022-02.08.2022)
doi: 10.11159/htff22.157
Konferenzveröffentlichung, Bibliographie

Ghorbani, Elaheh ; Villa, Lorenzo ; Erhart, Paul ; Klein, Andreas ; Albe, Karsten (2022)
Self-consistent calculations of charge self-trapping energies: A comparative study of polaron formation and migration in PbTiO3.
In: Physical Review Materials, 6 (7)
doi: 10.1103/PhysRevMaterials.6.074410
Artikel, Bibliographie

Barrett, Adam N. ; Diefenbach, Martin ; Mahon, Mary F. ; Krewald, Vera ; Webster, Ruth L. (2022)
An Iron‐Catalyzed Route to Dewar 1,3,5‐Triphosphabenzene and Subsequent Reactivity.
In: Angewandte Chemie, (Early Access)
doi: 10.1002/ange.202208663
Artikel, Bibliographie

Vorotiahin, Ivan S. ; Morozovska, Anna N. ; Eliseev, Eugene A. ; Genenko, Yuri A. (2022)
Control of Domain States in Rhombohedral Lead Zirconate Titanate Films via Misfit Strains and Surface Charges.
In: Advanced Electronic Materials, 8 (6)
doi: 10.1002/aelm.202100386
Artikel, Bibliographie

Ahlers, Steffen ; Röckel, Luisa ; Hergert, Tobias ; Reiter, Karsten ; Heidbach, Oliver ; Henk, Andreas ; Müller, Birgit ; Morawietz, Sophia ; Scheck-Wenderoth, Magdalena ; Anikiev, Denis (2022)
The crustal stress field of Germany: a refined prediction.
In: Geothermal Energy, 10
doi: 10.1186/s40517-022-00222-6
Artikel, Bibliographie

Fritz, Maximilian ; Rupp, Severine ; Kiene, Ciara Isabel ; Kisan, Sesha ; Telser, Joshua ; Würtele, Christian ; Krewald, Vera ; Schneider, Sven (2022)
Photoelectrochemical Conversion of Dinitrogen to Benzonitrile: Selectivity Control by Electrophile‐ versus Proton‐Coupled Electron Transfer.
In: Angewandte Chemie International Edition, 61 (35)
doi: 10.1002/anie.202205922
Artikel, Bibliographie

Hück, Alexander ; Kreutzer, Sebastian ; Protze, Joachim ; Lehr, Jan-Patrick ; Bischof, Christian ; Terboven, Christian ; Müller, Matthias S. (2022)
Compiler-Aided Type Correctness of Hybrid MPI-OpenMP Applications.
In: IT Professional, 24 (2)
doi: 10.1109/MITP.2021.3093949
Artikel, Bibliographie

Koch, Leonie ; Steiner, Sebastian ; Hoang, An-Phuc ; Klomp, Arne J. ; Albe, Karsten ; Frömling, Till (2022)
Revealing the impact of acceptor dopant type on the electrical conductivity of sodium bismuth titanate.
In: Acta Materialia, 229
doi: 10.1016/j.actamat.2022.117808
Artikel, Bibliographie

Lin, Binbin ; Emami, Nima ; Santos, David A. ; Luo, Yuting ; Banerjee, Sarbajit ; Xu, Bai-Xiang (2022)
A deep learned nanowire segmentation model using synthetic data augmentation.
In: npj Computational Materials, 8 (1)
doi: 10.1038/s41524-022-00767-x
Artikel, Bibliographie

Erhard, Linus C. ; Rohrer, Jochen ; Albe, Karsten ; Deringer, Volker L. (2022)
A machine-learned interatomic potential for silica and its relation to empirical models.
In: npj Computational Materials, 8 (1)
doi: 10.1038/s41524-022-00768-w
Artikel, Bibliographie

Yang, Yangyiwei ; Fathidoost, Mozhdeh ; Oyedeji, Timileyin David ; Bondi, Prasanth ; Zhou, Xiandong ; Egger, Herbert ; Xu, Bai-Xiang (2022)
A diffuse-interface model of anisotropic interface thermal conductivity and its application in thermal homogenization of composites.
In: Scripta Materialia, 2022
doi: 10.2139/ssrn.3990705
Artikel, Bibliographie

Riegger, Luise M. ; Otto, Svenja-K. ; Sadowski, Marcel ; Jovanovic, Sven ; Kötz, Olaf ; Harm, Sascha ; Balzat, Lucas G. ; Merz, Steffen ; Burkhardt, Simon ; Richter, Felix H. ; Sann, Joachim ; Eichel, Rüdiger-A. ; Lotsch, Bettina V. ; Granwehr, Josef ; Albe, Karsten ; Janek, Jürgen (2022)
Instability of the Li7SiPS8 solid electrolyte at the Lithium metal anode and interphase formation.
In: Chemistry of Materials, 34 (8)
doi: 10.1021/acs.chemmater.1c04302
Artikel, Bibliographie

Villa, Lorenzo ; Ghorbani, Elaheh ; Albe, Karsten (2022)
Role of intrinsic defects in cubic NaNbO3: A computational study based on hybrid density-functional theory.
In: Journal of Applied Physics, 131 (12)
doi: 10.1063/5.0079881
Artikel, Bibliographie

Ohmer, Dominik ; Yi, Min ; Gutfleisch, Oliver ; Xu, Bai-Xiang (2022)
Phase-field modelling of paramagnetic austenite–ferromagnetic martensite transformation coupled with mechanics and micromagnetics.
In: International Journal of Solids and Structures, 238
doi: 10.1016/j.ijsolstr.2021.111365
Artikel, Bibliographie

Zhou, Xiandong ; Liu, Zhen ; Xu, Bai-Xiang (2022)
Influence of dislocations on domain walls in perovskite ferroelectrics: Phase-field simulation and driving force calculation.
In: International Journal of Solids and Structures, 238
doi: 10.1016/j.ijsolstr.2021.111391
Artikel, Bibliographie

Yang, Sha ; Yang, Yangyiwei ; Caggiano, Antonio ; Ukrainczyk, Neven ; Koenders, Eddie (2022)
A phase-field approach for portlandite carbonation and application to self-healing cementitious materials.
In: Materials and Structures, 55 (2)
doi: 10.1617/s11527-022-01887-y
Artikel, Bibliographie

Ziemba, Marc ; Weyel, Jakob ; Hess, Christian (2022)
Elucidating the mechanism of the reverse water–gas shift reaction over Au/CeO2 catalysts using operando and transient spectroscopies.
In: Applied Catalysis B: Environmental, 301
doi: 10.1016/j.apcatb.2021.120825
Artikel, Bibliographie

Poulain, Raphaël ; Rohrer, Jochen ; Hermans, Yannick ; Dietz, Christian ; Brötz, Joachim ; Proost, Joris ; Chatenet, Marian ; Klein, Andreas (2022)
Origin of Surface Reduction upon Water Adsorption on Oriented NiO Thin Films and Its Relation to Electrochemical Activity.
In: Journal of Physical Chemistry C, 126 (3)
doi: 10.1021/acs.jpcc.1c07934
Artikel, Bibliographie

Buchhorn, Moritz ; Deeth, Robert J. ; Krewald, Vera (2022)
Revisiting the Fundamental Nature of Metal‐Ligand Bonding: An Impartial and Automated Fitting Procedure for Angular Overlap Model Parameters.
In: Chemistry – A European Journal, 2022
doi: 10.1002/chem.202103775
Artikel, Bibliographie

Liu, Yao ; Yu, Wen-Bei ; Xu, Bai-Xiang (2022)
Impedance modelling of all-solid-state thin film batteries: influence of the reaction kinetics.
In: Journal of Materials Chemistry A, 10 (1)
doi: 10.1039/D1TA07484A
Artikel, Bibliographie

Lin, Binbin ; Auernhammer, Julia ; Schäfer, Jan-Lukas ; Meckel, Tobias ; Stark, Robert ; Biesalski, Markus ; Xu, Bai-Xiang (2022)
Humidity influence on mechanics of paper materials: joint numerical and experimental study on fiber and fiber network scale.
In: Cellulose, 29 (2)
doi: 10.1007/s10570-021-04355-y
Artikel, Bibliographie

Fischler, Yannic ; Rückamp, Martin ; Bischof, Christian ; Aizinger, Vadym ; Morlighem, Mathieu ; Humbert, Angelika (2022)
A scalability study of the Ice-sheet and Sea-level System Model (ISSM, version 4.18).
In: Geoscientific Model Development, 15 (9)
doi: 10.5194/gmd-15-3753-2022
Artikel, Bibliographie

Walther, Jessica (2022)
Hierarchical Electrical Load Forecasting of Industrial Production Systems in the Manufacturing Industry based on Deep Learning.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00021767
Dissertation, Erstveröffentlichung, Verlagsversion

Feldmann, Robert (2022)
Ein Beitrag zur effizienten Quantifizierung von Parameter- und Modellunsicherheit strukturdynamischer Systeme.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00022182
Dissertation, Erstveröffentlichung, Verlagsversion

Gründler, Jonathan ; Schiffer, Heinz-Peter ; Lehmann, Knut (2022)
An Efficient Unsteady 1-Way Coupling Method of Combustor and Turbine.
Turbo Expo 2022: Turbomachinery Technical Conference and Exposition. Rotterdam (13.06.2022-17.06.2022)
doi: 10.1115/GT2022-78056
Konferenzveröffentlichung, Bibliographie

Liu, Tianyi ; Tillmann, Andreas M. ; Yang, Yang ; Eldar, Yonina C. ; Pesavento, Marius (2022)
Extended Successive Convex Approximation for Phase Retrieval with Dictionary Learning.
In: IEEE Transactions on Signal Processing, 70
doi: 10.1109/TSP.2022.3233253
Artikel, Bibliographie

Cogno, Nicolò ; Bauer, Roman ; Durante, Marco (2022)
A 3D Agent-Based Model of Lung Fibrosis.
In: Symmetry, 14 (1)
doi: 10.3390/sym14010090
Artikel, Bibliographie

2021

Gazzari, Matthias ; Mattmann, Annemarie ; Maass, Max ; Hollick, Matthias (2021)
My(o) Armband Leaks Passwords: An EMG and IMU Based Keylogging Side-Channel Attack.
In: Proceedings of the ACM on Interactive, Mobile, Wearable and Ubiquitous Technologies, 5 (4)
doi: 10.1145/3494986
Artikel, Bibliographie

Czappa, Fabian ; Calotoiu, Alexandru ; Höhl, Thomas ; Mantel, Heiko ; Nguyen, Toni ; Wolf, Felix (2021)
Design-Time Performance Modeling of Compositional Parallel Programs.
In: Parallel Computing, 108
doi: 10.1016/j.parco.2021.102839
Artikel, Bibliographie

Rezaei, Shahed ; Asheri, Armin ; Xu, Bai-Xiang (2021)
A consistent framework for chemo-mechanical cohesive fracture and its application in solid-state batteries.
In: Journal of the Mechanics and Physics of Solids, 157
doi: 10.1016/j.jmps.2021.104612
Artikel, Bibliographie

Klomp, Arne J. ; Stukowski, Alexander ; Müller, Ralf ; Albe, Karsten ; Diewald, Felix (2021)
Influence of surface stress on the mechanical response of nanoporous metals studied by an atomistically informed continuum model.
In: Acta Materialia, 221
doi: 10.1016/j.actamat.2021.117373
Artikel, Bibliographie

Jammer, Tim ; Bischof, Christian (2021)
Automatic Partitioning of MPI Operations in MPI+OpenMP Applications.
36th ISC High Performance Conference. virtual Conference (24.06.2021-02.07.2021)
doi: 10.1007/978-3-030-90539-2_12
Konferenzveröffentlichung, Bibliographie

Kolos, Jürgen M. ; Pomplun, Sebastian ; Jung, Sascha ; Rieß, Benedikt ; Purder, Patrick L. ; Voll, Andreas M. ; Merz, Stephanie ; Gnatzy, Monika ; Geiger, Thomas M. ; Quist-Løkken, Ingrid ; Jatzlau, Jerome ; Knaus, Petra ; Holien, Toril ; Bracher, Andreas ; Meyners, Christian ; Czodrowski, Paul ; Krewald, Vera ; Hausch, Felix (2021)
Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides.
In: Chemical Science, 12 (44)
doi: 10.1039/D1SC04638A
Artikel, Bibliographie

Uglanova, Inna ; Gius, Evelyn (2021)
The Order of Things. A Study on Topic Modelling of Literary Texts.
Computational Humanities Research 2020. Amsterdam, the Netherlands (18.11.2020-20.11.2020)
Konferenzveröffentlichung, Bibliographie

Haarmann, Lisette ; Rohrer, Jochen ; Albe, Karsten (2021)
On the Origin of Zero Interface Resistance in the Li6.25Al0.25La3Zr2O12|Li0 System: An Atomistic Investigation.
In: ACS Applied Materials & Interfaces, 13 (44)
doi: 10.1021/acsami.1c15400
Artikel, Bibliographie

Zhou, Xiandong ; Yang, Yangyiwei ; Bharech, Somnath ; Lin, Binbin ; Schröder, Jörg ; Xu, Bai-Xiang (2021)
3D-multilayer simulation of microstructure and mechanical properties of porous materials by selective sintering.
In: GAMM-Mitteilungen, 44 (4)
doi: 10.1002/gamm.202100017
Artikel, Bibliographie

Machkour, J. ; Muma, M. ; Palomar, D. P. (2021)
The Terminating-Knockoff Filter: Fast High-Dimensional Variable Selection with False Discovery Rate Control.
doi: 10.48550/arXiv.2110.06048
Report, Bibliographie

Arzt, Peter ; Fischler, Yannic ; Lehr, Jan-Patrick ; Bischof, Christian
Hrsg.: Sousa, Leonel ; Roma, Nuno ; Tomás, Pedro (2021)
Automatic Low-Overhead Load-Imbalance Detection in MPI Applications.
Euro-Par 2021: Parallel Processing. Virtual (Lisbon) (01.09.2021-03.09.2021)
doi: 10.1007/978-3-030-85665-6_2
Konferenzveröffentlichung, Bibliographie

Lehr, Jan-Patrick ; Bischof, Christian ; Dewald, Florian ; Mantel, Heiko ; Norouzi, Mohammad ; Wolf, Felix (2021)
Tool-Supported Mini-App Extraction to Facilitate Program Analysis and Parallelization.
50th International Conference on Parallel Processing (ICPP 2021). virtual Conference (09.08.2021-12.08.2021)
doi: 10.1145/3472456.3472521
Konferenzveröffentlichung, Bibliographie

Yang, Yangyiwei ; Großmann, Alexander ; Kühn, Patrick ; Mölleney, Jan ; Kropholler, Lorenz ; Mittelstedt, Christian ; Xu, Bai-Xiang (2021)
Validated Dimensionless Scaling Law for Melt Pool Width in Laser Powder Bed Fusion.
In: Journal of Materials Processing Technology, Elsevier, 299
doi: 10.1016/j.jmatprotec.2021.117316
Artikel, Bibliographie

Cojocaru-Mirédin, Oana ; Ghorbani, Elaheh ; Raghuwanshi, Mohit ; Jin, Xiaowei ; Pandav, Dipak ; Keutgen, Jens ; Schneider, Reinhard ; Gerthsen, Dagmar ; Albe, Karsten ; Scheer, Roland (2021)
Intense sulphurization process can lead to superior heterojunction properties in Cu (In,Ga)(S,Se)2 thin-film solar cells.
In: Nano Energy
doi: 10.1016/j.nanoen.2021.106375
Artikel, Bibliographie

Reimuth, Christoph ; Lin, Binbin ; Yang, Yangyiwei ; Stein, Peter ; Zhou, Xiandong ; Xu, Bai-Xiang (2021)
Chemo-mechanical study of dislocation mediated ion diffusion in lithium-ion battery materials.
In: Journal of Applied Physics, 130 (3)
doi: 10.1063/5.0049502
Artikel, Bibliographie

Auernhammer, Julia ; Keil, Tom ; Lin, Binbin ; Schäfer, Jan-Lukas ; Xu, Bai-Xiang ; Biesalski, Markus ; Stark, Robert W. (2021)
Mapping humidity-dependent mechanical properties of a single cellulose fibre.
In: Cellulose, 28 (13)
doi: 10.1007/s10570-021-04058-4
Artikel, Bibliographie

Brinkmeier, Alexander ; Schulz, Roland A. ; Buchhorn, Moritz ; Spyra, Can-Jerome ; Dechert, Sebastian ; Demeshko, Serhiy ; Krewald, Vera ; Meyer, Franc (2021)
Structurally Characterized μ-1,2-Peroxo/Superoxo Dicopper(II) Pair.
In: Journal of the American Chemical Society, 143 (27)
doi: 10.1021/jacs.1c04316
Artikel, Bibliographie

Ritter, Marcus ; Geiß, Alexander ; Wehrstein, Johannes ; Calotoiu, Alexandru ; Reimann, Thorsten ; Hoefler, Torsten ; Wolf, Felix (2021)
Noise-Resilient Empirical Performance Modeling with Deep Neural Networks.
35th International Parallel and Distributed Processing Symposium (IPDPS'21). virtual Conference (17.05.2021-21.05.2021)
doi: 10.1109/IPDPS49936.2021.00012
Konferenzveröffentlichung, Bibliographie

Liu, Zhen ; Zhou, Xiandong ; Feng, Biao ; Xu, Bai-Xiang (2021)
Engineered periodic quadrupole superstructure in ferroelectric thin films via flexoelectricity.
In: Acta Materialia, 216
doi: 10.1016/j.actamat.2021.117126
Artikel, Bibliographie

Yang, Yangyiwei ; Doñate-Buendía, Carlos ; Oyedeji, Timileyin David ; Gökce, Bilal ; Xu, Bai-Xiang (2021)
Nanoparticle Tracing during Laser Powder Bed Fusion of Oxide Dispersion Strengthened Steels.
In: Materials, 14 (13)
doi: 10.3390/ma14133463
Artikel, Bibliographie

Ziemba, Marc ; Schilling, Christian ; Ganduglia-Pirovano, M. Verónica ; Hess, Christian (2021)
Toward an Atomic-Level Understanding of Ceria-Based Catalysts: When Experiment and Theory Go Hand in Hand.
In: Accounts of Chemical Research, 54 (13)
doi: 10.1021/acs.accounts.1c00226
Artikel, Bibliographie

Höfling, Marion ; Zhou, Xiandong ; Riemer, Lukas M. ; Bruder, Enrico ; Liu, Binzhi ; Zhou, Lin ; Groszewicz, Pedro B. ; Zhuo, Fangping ; Xu, Bai-Xiang ; Durst, Karsten ; Tan, Xiaoli ; Damjanovic, Dragan ; Koruza, Jurij ; Rödel, Jürgen (2021)
Control of polarization in bulk ferroelectrics by mechanical dislocation imprint.
In: Science (New York, N.Y.), 372 (6545)
doi: 10.1126/science.abe3810
Artikel, Bibliographie

Mehrnia, Seyedmajid ; Pelz, P. F. (2021)
Slip length of branched hydrocarbon oils confined between iron surfaces.
In: Journal of Molecular Liquids, 336
doi: 10.1016/j.molliq.2021.116589
Artikel, Bibliographie

Bai, Yang ; Santos, David A. ; Rezaei, Shahed ; Stein, Peter ; Banerjee, Sarbajit ; Xu, Bai-Xiang (2021)
A chemo-mechanical damage model at large deformation : numerical and experimental studies on polycrystalline energy materials.
In: International Journal of Solids and Structures, 228
doi: 10.1016/j.ijsolstr.2021.111099
Artikel, Bibliographie

Dadvand, Abdolrahman ; Bagheri, Milad ; Samkhaniani, Nima ; Marschall, Holger ; Wörner, Martin (2021)
Advected phase-field method for bounded solution of the Cahn–Hilliard Navier-Stokes equations.
In: Physics of Fluids, 33 (5)
doi: 10.1063/5.0048614
Artikel, Bibliographie

Wu, Wen-Ping ; Şopu, D. ; Yuan, X. ; Adjaoud, O. ; Song, K. K. ; Eckert, J. (2021)
Atomistic understanding of creep and relaxation mechanisms of Cu64Zr36 metallic glass at different temperatures and stress levels.
In: Journal of Non-Crystalline Solids, 559
doi: 10.1016/j.jnoncrysol.2021.120676
Artikel, Bibliographie

Haarmann, Liesette ; Albe, Karsten (2021)
From ionic to superionic conductivity: The influence of cation order on sodium diffusion in Na3Zr2Si2PO12.
In: Solid state ionics, 363
doi: 10.1016/j.ssi.2021.115604
Artikel, Bibliographie

Keil, Tom Christopher ; Utt, Daniel Thomas ; Bruder, Enrico ; Stukowski, Alexander ; Albe, Karsten ; Durst, Karsten (2021)
Solid solution hardening in CrMnFeCoNi-based high entropy alloy systems studied by a combinatorial approach.
In: Journal of Materials Research, 36 (12)
doi: 10.1557/s43578-021-00205-6
Artikel, Bibliographie

Ziemba, Marc ; Schumacher, Leon ; Hess, Christian (2021)
Reduction Behavior of Cubic In2O3 Nanoparticles by Combined Multiple In Situ Spectroscopy and DFT.
In: The Journal of Physical Chemistry Letters, 12 (15)
doi: 10.1021/acs.jpclett.1c00892
Artikel, Bibliographie

Perera, Delwin ; Rohrer, Jochen (2021)
Semi-analytical approach to transport gaps in polycrystalline graphene.
In: Nanoscale, 13 (16)
doi: 10.1039/d1nr00186h
Artikel, Bibliographie

Adjaoud, Omar ; Albe, Karsten (2021)
Nanoindentation of Nanoglasses Tested by Molecular Dynamics Simulations: Influence of Structural Relaxation and Chemical Segregation on the Mechanical Response.
In: Frontiers in Materials, 8
doi: 10.3389/fmats.2021.664220
Artikel, Bibliographie

Porz, Lukas ; Klomp, Arne J. ; Fang, Xufei ; Li, Ning ; Yildirim, Can ; Detlefs, Carsten ; Bruder, Enrico ; Höfling, Marion ; Rheinheimer, Wolfgang ; Patterson, Eric A. ; Gao, Peng ; Durst, Karsten ; Nakamura, Atsutomo ; Albe, Karsten ; Simons, Hugh ; Rödel, Jürgen (2021)
Dislocation-toughened ceramics.
In: Materials Horizons, 2021
doi: 10.1039/D0MH02033H
Artikel, Bibliographie

Guhl, Conrad ; Rohrer, Jochen ; Kehne, Philipp ; Ferber, Thimo ; Alff, Lambert ; Albe, Karsten ; Jaegermann, Wolfram ; Komissinskiy, Philipp ; Hausbrand, René (2021)
The role of covalent bonding and anionic redox for the performance of sodium cobaltate electrode materials.
In: Energy Storage Materials
doi: 10.1016/j.ensm.2021.02.008
Artikel, Bibliographie

Rohrer, Jochen ; Albe, Karsten (2021)
Thermodynamic stability and electronic structure of pristine wurtzite ZnO{0001} inversion domain boundaries.
In: Physical Review Materials, 5 (2)
doi: 10.1103/PhysRevMaterials.5.023601
Artikel, Bibliographie

Ziemba, Marc ; Ganduglia-Pirovano, Veronica ; Hess, Christian (2021)
Insight into the mechanism of the water-gas shift reaction over Au/CeO2 catalysts using combined operando spectroscopies.
In: Faraday Discussions, 229
doi: 10.1039/C9FD00133F
Artikel, Bibliographie

Liu, Yao ; Bai, Yang ; Jaegermann, Wolfram ; Hausbrand, René ; Xu, Bai-Xiang (2021)
Impedance Modeling of Solid-State Electrolytes: Influence of the Contacted Space Charge Layer.
In: ACS Applied Materials & Interfaces, 13 (4)
doi: 10.1021/acsami.0c22986
Artikel, Bibliographie

Ni, Lingmei ; Gallenkamp, Charlotte ; Paul, Stephen ; Kübler, Markus ; Theis, Pascal ; Chabbra, Sonia ; Hofmann, Kathrin ; Bill, Eckhard ; Schnegg, Alexander ; Albert, Barbara ; Krewald, Vera ; Kramm, Ulrike I. (2021)
Active Site Identification in FeNC Catalysts and Their Assignment to the Oxygen Reduction Reaction Pathway by In Situ 57Fe Mössbauer Spectroscopy.
In: Advanced Energy and Sustainability Research
doi: 10.1002/aesr.202000064
Artikel, Bibliographie

Beets, Nathan ; Farkas, Diana ; Albe, Karsten (2021)
The Mechanical Response of Nanoporous Gold and Silver Foams with Varying Composition and Surface Segregation.
In: Acta Materialia, 203
doi: 10.1016/j.actamat.2020.10.064
Artikel, Bibliographie

Elvers, Benedict J. ; Sawall, Mathias ; Oberem, Elisabeth ; Heckenberger, Kilian ; Ludwig, Ralf ; Neymeyr, Klaus ; Schulzke, Carola ; Krewald, Vera ; Fischer, Christian (2021)
Towards operando IR- and UV-vis-spectro-electrochemistry: a comprehensive matrix factorisation study on sensitive and transient molybdenum and tungsten mono-dithiolene complexes.
In: Chemistry – Methods, 1 (1)
doi: 10.1002/cmtd.202000040
Artikel, Bibliographie

Gallenkamp, Charlotte ; Kramm, Ulrike I. ; Krewald, Vera (2021)
Spectroscopic discernibility of dopants and axial ligands in pyridinic FeN4 environments relevant to single-atom catalysts.
In: Chemical Communications, 57
doi: 10.1039/D0CC06237E
Artikel, Bibliographie

Cui, Kai ; Koeppl, Heinz (2021)
Approximately Solving Mean Field Games via Entropy-Regularized Deep Reinforcement Learning.
24th International Conference on Artificial Intelligence and Statistics. Virtual Conference (13.04.2021-15.04.2021)
Konferenzveröffentlichung, Bibliographie

Geisenhofer, Markus (2021)
From Shock-Capturing to High-Order Shock-Fitting Using an Unfitted Discontinuous Galerkin Method.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00017526
Dissertation, Erstveröffentlichung, Verlagsversion

Friman-Gayer, U. ; Romig, C. ; Hüther, T. ; Albe, K. ; Bacca, S. ; Beck, T. ; Berger, M. ; Birkhan, J. ; Hebeler, K. ; Hernandez, O. J. ; Isaak, J. ; König, S. ; Pietralla, N. ; Ries, P. C. ; Rohrer, J. ; Roth, R. ; Savran, D. ; Scheck, M. ; Schwenk, A. ; Seutin, R. ; Werner, V. (2021)
Role of Chiral Two-Body Currents in Li6 Magnetic Properties in Light of a New Precision Measurement with the Relative Self-Absorption Technique.
In: Physical Review Letters, 126 (10)
doi: 10.1103/PhysRevLett.126.102501
Artikel, Bibliographie

Lehr, Jan-Patrick ; Jammer, Tim ; Bischof, Christian (2021)
MPI-CorrBench: Towards an MPI Correctness Benchmark Suite.
30th International Symposium on High-Performance Parallel and Distributed Computing. virtual Conference (21.06.2021-25.06.2021)
doi: 10.1145/3431379.3460652
Konferenzveröffentlichung, Bibliographie

Schluschaß, Bastian ; Borter, Jan-Hendrik ; Rupp, Severine ; Demeshko, Serhiy ; Herwig, Christian ; Limberg, Christian ; Maciulis, Nicholas A. ; Schneider, Jessica ; Würtele, Christian ; Krewald, Vera ; Schwarzer, Dirk ; Schneider, Sven (2021)
Cyanate Formation via Photolytic Splitting of Dinitrogen.
In: JACS Au - an open access journal of the American Chemical Society, 1 (6)
doi: 10.1021/jacsau.1c00117
Artikel, Bibliographie

2020

Gautam, Ajay ; Sadowski, Marcel ; Ghidiu, Michael ; Minafra, Nicolò ; Senyshyn, Anatoliy ; Albe, Karsten ; Zeier, Wolfgang G. (2020)
Engineering the Site‐Disorder and Lithium Distribution in the Lithium Superionic Argyrodite Li 6 PS 5 Br.
In: Advanced Energy Materials
doi: 10.1002/aenm.202003369
Artikel, Bibliographie

Şopu, D. ; Moitzi, F. ; Mousseau, N. ; Eckert, J. (2020)
An atomic-level perspective of shear band formation and interaction in monolithic metallic glasses.
In: Applied Materials Today, 21
doi: 10.1016/j.apmt.2020.100828
Artikel, Bibliographie

Calotoiu, Alexandru ; Geisenhofer, Markus ; Kummer, Florian ; Weber, Jens ; Hoefler, Torsten ; Oberlack, Martin ; Wolf, Felix (2020)
Empirical Modeling of Spatially Diverging Performance.
2020 IEEE/ACM International Workshop on HPC User Support Tools (HUST) and Workshop on Programming and Performance Visualization Tools (ProTools). Virtual Conference (18.11.2020-18.11.2020)
doi: 10.1109/HUSTProtools51951.2020.00015
Konferenzveröffentlichung, Bibliographie

Ziemba, Marc ; Stark, Danny ; Hess, Christian (2020)
Combined DFT and operando Spectroscopic Study of the Water-Gas Shift Reaction over Ceria based Catalysts: The Role of the Noble Metal and Ceria Faceting.
In: Chemistry proceedings, 2 (1)
doi: 10.3390/ECCS2020-07531
Artikel, Bibliographie

Mammadli, Rahim ; Jannesari, Ali ; Wolf, Felix (2020)
Static Neural Compiler Optimization via Deep Reinforcement Learning.
International Conference for High Performance Computing, Networking, Storage and Analysis (SC'20). virtual Conference (09.-19.11.2020)
doi: 10.1109/LLVMHPCHiPar51896.2020.00006
Konferenzveröffentlichung, Bibliographie

Sokolowski, Daniel ; Lehr, Jan-Patrick ; Bischof, Christian ; Salvaneschi, Guido (2020)
Leveraging Hybrid Cloud HPC with Multitier Reactive Programming.
3rd International Workshop on Interoperability of Supercomputing and Cloud Technologies. Virtual Conference (11.11.2020-11.11.2020)
doi: 10.1109/SuperCompCloud51944.2020.00010
Konferenzveröffentlichung, Bibliographie

Lehr, Jan-Patrick ; Hück, Alexander ; Fischler, Yannic ; Bischof, Christian (2020)
MetaCG : Annotated call-graphs to facilitate whole-program analysis.
SPLASH '20: Conference on Systems, Programming, Languages, and Applications, Software for Humanity. Virtual Conference (15.11.2020-21.11.2020)
doi: 10.1145/3427764.3428320
Konferenzveröffentlichung, Bibliographie

Adjaoud, Omar ; Albe, Karsten (2020)
Mechanical Properties of Glassy Nanopillars: A Comparative, Computational Study of Size Effects in Nanoglasses and Homogeneous Bulk Glasses.
In: Frontiers in Materials, 7
doi: 10.3389/fmats.2020.544660
Artikel, Bibliographie

Lehr, Jan-Patrick ; Hück, Alexander ; Fischer, Moritz ; Bischof, Christian
Hrsg.: Jagode, Heike ; Anzt, Hartwig ; Juckeland, Guido ; Ltaief, Hatem (2020)
Compiler-Assisted Type-Safe Checkpointing.
35th International Conference on High Performance 2020 Computing. Frankfurt, Germany (21.06.2020-25.06.2020)
doi: 10.1007/978-3-030-59851-8_1
Konferenzveröffentlichung, Bibliographie

Jammer, Tim ; Iwainsky, Christian ; Bischof, Christian
Hrsg.: Jagode, Heike ; Anzt, Hartwig ; Juckeland, Guido ; Ltaief, Hatem (2020)
Automatic Detection of MPI Assertions.
35th International ISC High Performance 2020 Conference. Frankfurt, Germany (21.06.2020-25.06.2020)
doi: 10.1007/978-3-030-59851-8_3
Konferenzveröffentlichung, Bibliographie

Zepeda-Ruiz, Luis A. ; Stukowski, Alexander ; Oppelstrup, Tomas ; Bertin, Nicolas ; Barton, Nathan R. ; Freitas, Rodrigo ; Bulatov, Vasily V. (2020)
Atomistic insights into metal hardening.
In: Nature Materials, 2020
doi: 10.1038/s41563-020-00815-1
Artikel, Bibliographie

Lin, Binbin ; Bai, Yang ; Xu, Bai-Xiang (2020)
Data-driven microstructure sensitivity study of fibrous paper materials.
In: Materials and design, 197
doi: 10.1016/j.matdes.2020.109193
Artikel, Bibliographie

Andrews, Justin L. ; Stein, Peter ; Santos, David A. ; Chalker, Cody J. ; Jesus, Luis R. de ; Davidson, Rachel D. ; Gross, Michelle A. ; Pharr, Matt ; Batteas, James D. ; Xu, Bai-Xiang ; Banerjee, Sarbajit (2020)
Curvature-Induced Modification of Mechano-Electrochemical Coupling and Nucleation Kinetics in a Cathode Material.
In: Matter, 3
doi: 10.1016/j.matt.2020.08.030
Artikel, Bibliographie

Yuan, X. ; Şopu, D. ; Moitzi, F. ; Song, K. K. ; Eckert, J. (2020)
Intrinsic and extrinsic effects on the brittle-to-ductile transition in metallic glasses.
In: Journal of Applied Physics, 128 (12)
doi: 10.1063/5.0020201
Artikel, Bibliographie

Gong, Qihua ; Yi, Min ; Xu, Bai-Xiang (2020)
Electric field induced magnetization reversal in magnet/insulator nanoheterostructure.
In: International Journal of Smart and Nano Materials, 11 (3)
doi: 10.1080/19475411.2020.1815132
Artikel, Bibliographie

Ziemba, Marc ; Ganduglia-Pirovano, M. Verónica ; Hess, Christian (2020)
Elucidating the oxygen storage-release dynamics in ceria nanorods by combined multi-wavelength Raman spectroscopy and DFT.
In: The Journal of Physical Chemistry Letters, 11 (20)
doi: 10.1021/acs.jpclett.0c02607
Artikel, Bibliographie

Kalcher, Constanze ; Adjaoud, Omar ; Albe, Karsten (2020)
Creep Deformation of a Cu-Zr Nanoglass and Interface Reinforced Nanoglass-Composite Studied by Molecular Dynamics Simulations.
In: Frontiers in Materials
doi: 10.3389/fmats.2020.00223
Artikel, Bibliographie

Jammer, Tim ; Iwainsky, Christian ; Bischof, Christian
Hrsg.: Malawsk, Maciej ; Krzysztof, Rzadca (2020)
A Comparison of the Scalability of OpenMP Implementations.
26th International Conference on Parallel and Distributed Computing (Euro-Par 2020). Virtual Conference (24.08.2020-28.08.2020)
doi: 10.1007/978-3-030-57675-2_6
Konferenzveröffentlichung, Bibliographie

Schrammel, Fabian ; Renk, Florian ; Mazaheri, Arya ; Wolf, Felix (2020)
Efficient Ephemeris Models for Spacecraft Trajectory Simulations on GPUs.
26th International Conference on Parallel and Distributed Computing. Warsaw, Poland (22.-26.08.2022)
doi: 10.1007/978-3-030-57675-2_35
Konferenzveröffentlichung, Bibliographie

Groszewicz, Pedro B. ; Koch, Leonie ; Steiner, Sebastian ; Ayrikyan, Azatuhi ; Webber, Kyle G. ; Frömling, Till ; Albe, Karsten ; Buntkowsky, Gerd (2020)
The fate of aluminium in (Na,Bi)TiO3-based ionic conductors.
In: Journal of Materials Chemistry A, 8 (35)
doi: 10.1039/D0TA03554H
Artikel, Bibliographie

Ghorbani, Elaheh ; Barragan-Yani, Daniel ; Albe, Karsten (2020)
Towards intermediate-band photovoltaic absorbers: theoretical insights on the incorporation of Ti and Nb in In2S3.
In: npj Computational Materials, 6 (93)
doi: 10.1038/s41524-020-00350-2
Artikel, Bibliographie

Walbert, Torsten ; Muench, Falk ; Yang, Yangyiwei ; Kunz, Ulrike ; Xu, Bai-Xiang ; Ensinger, Wolfgang ; Molina-Luna, Leopoldo (2020)
In Situ Transmission Electron Microscopy Analysis of Thermally Decaying Polycrystalline Platinum Nanowires.
In: ACS Nano, 14 (9)
doi: 10.1021/acsnano.0c03342
Artikel, Bibliographie

Calotoiu, Alexandru ; Copik, Marcin ; Hoefler, Torsten ; Ritter, Marcus ; Shudler, Sergei ; Wolf, Felix (2020)
ExtraPeak: Advanced Automatic Performance Modeling for HPC Applications.
In: Software for Exascale Computing - SPPEXA 2016-2019
doi: 10.1007/978-3-030-47956-5_15
Buchkapitel, Bibliographie

Gallenkamp, Charlotte ; Kramm, Ulrike I. ; Proppe, Jonny ; Krewald, Vera (2020)
Calibration of Computational Mössbauer Spectroscopy to Unravel Active Sites in FeNC-Catalysts for the Oxygen Reduction Reaction.
In: International Journal of Quantum Chemistry
doi: 10.1002/qua.26394
Artikel, Bibliographie

Ritter, Marcus ; Calotoiu, Alexandru ; Rinke, Sebastian ; Reimann, Thorsten ; Hoefler, Torsten ; Wolf, Felix (2020)
Learning Cost-Effective Sampling Strategies for Empirical Performance Modeling.
34th IEEE International Parallel and Distributed Processing Symposium (IPDPS'20). New Orleans, USA (18.-22.05.2020)
doi: 10.1109/IPDPS47924.2020.00095
Konferenzveröffentlichung, Bibliographie

Sharma, S. ; Ohmer, Dominik ; Zintler, Alexander ; Major, Marton ; Radulov, Iliya ; Kunz, Ulrike ; Komissinskiy, Philipp ; Xu, Bai-Xiang ; Zang, H. ; Molina-Luna, Leopoldo ; Skokov, Konstantin P. ; Alff, Lambert (2020)
Induction of uniaxial anisotropy by controlled phase separation in Y-Co thin films.
In: Physical Review B, 102 (1)
doi: 10.1103/PhysRevB.102.014435
Artikel, Bibliographie

Utt, Daniel ; Stukowski, Alexander ; Ghazisaeidi, Maryam (2020)
The effect of solute cloud formation on the second order pyramidal to basal transition of 〈c+a〉 edge dislocations in Mg-Y solid solutions.
In: Scripta Materialia, 182
doi: 10.1016/j.scriptamat.2020.02.033
Artikel, Bibliographie

Kottke, Josua ; Utt, Daniel ; Laurent-Brocq, Mathilde ; Fareed, Adnan ; Gaertner, Daniel ; Perrière, Loïc ; Rogal, Łukasz ; Stukowski, Alexander ; Albe, Karsten ; Divinski, Sergiy V. ; Wilde, Gerhard (2020)
Experimental and theoretical study of tracer diffusion in a series of (CoCrFeMn)100−xNi alloys.
In: Acta Materialia, 194
doi: 10.1016/j.actamat.2020.05.037
Artikel, Bibliographie

Dressler, L. ; Sacomano Filho, F. L. ; Sadiki, A. ; Janicka, J. (2020)
Influence of Thickening Factor Treatment on Predictions of Spray Flame Properties Using the ATF Model and Tabulated Chemistry.
In: Flow, Turbulence and Combustion, 2020
doi: 10.1007/s10494-020-00149-7
Artikel, Bibliographie

Ziemba, Marc ; Hess, Christian (2020)
Influence of gold on the reactivity behaviour of ceria nanorods in CO oxidation: Combining operando spectroscopies and DFT calculations.
In: Catalysis Science & Technology, 10 (11)
doi: 10.1039/D0CY00392A
Artikel, Bibliographie

Yang, Yangyiwei ; Oyedeji, Timileyin David ; Kühn, Patrick ; Xu, Bai-Xiang (2020)
Investigation on temperature-gradient-driven effects in unconventional sintering via non-isothermal phase-field simulation.
In: Scripta Materialia, 186
doi: 10.1016/j.scriptamat.2020.05.016
Artikel, Bibliographie

Moitzi, F. ; Şopu, D. ; Holec, D. ; Perera, D. ; Mousseau, N. ; Eckert, J. (2020)
Chemical bonding effects on the brittle-to-ductile transition in metallic glasses.
In: Acta Materialia, 188
doi: 10.1016/j.actamat.2020.02.002
Artikel, Bibliographie

Nandam, Sree Harsha ; Adjaoud, Omar ; Schwaiger, Ruth ; Ivanisenko, Yulia ; Chellali, Mohammed Reda ; Wang, Di ; Albe, Karsten ; Hahn, Horst (2020)
Influence of topological structure and chemical segregation on the thermal and mechanical properties of Pd-Si nanoglasses.
In: Acta Materialia
doi: 10.1016/j.actamat.2020.03.021
Artikel, Bibliographie

Sun, Quan ; Kong, Xiangchen ; Liu, Wei ; Xu, Bai-Xiang ; Hu, Pei ; Gao, Zhonghui (2020)
Flakes-stacked Sn/SnO2/C composite as highly stable anode material for lithium-ion batteries.
In: Journal of Alloys and Compounds, 831
doi: 10.1016/j.jallcom.2020.154677
Artikel, Bibliographie

Rupp, Severine ; Plasser, Felix ; Krewald, Vera (2020)
Multi-tier electronic structure analysis of Sita's Mo and W complexes capable of thermal or photochemical N2 splitting.
In: European Journal of Inorganic Chemistry, 2020
doi: 10.1002/ejic.201901304
Artikel, Bibliographie

Ohmer, Dominik ; Yi, Min ; Fries, Maximilian ; Gutfleisch, Oliver ; Xu, Bai-Xiang (2020)
Calculating the magnetocaloric effect in second-order-type material by micromagnetic simulations: A case study on Co2B.
In: Scripta Materialia, 177
doi: 10.1016/j.scriptamat.2019.10.039
Artikel, Bibliographie

Utt, Daniel ; Stukowski, Alexander ; Albe, Karsten (2020)
Grain boundary structure and mobility in high-entropy alloys: A comparative molecular dynamics study on a Σ11 symmetrical tilt grain boundary in face-centered cubic CuNiCoFe.
In: Acta Materialia, 186
doi: 10.1016/j.actamat.2019.12.031
Artikel, Bibliographie

Stein, Peter ; Wissel, Sebastian ; Xu, Bai-Xiang (2020)
The influence of surface stress on the chemo-mechanical behavior of inverse-opal-structured electrodes for lithium-ion batteries.
In: Journal of The Electrochemical Society, 167 (1)
doi: 10.1149/2.0292001JES
Artikel, Bibliographie

Schilling, Christian ; Ziemba, Marc ; Hess, Christian ; Ganduglia-Pirovano, M. Verónica (2020)
Identification of single-atom active sites in CO oxidation over oxide-supported Au catalysts.
In: Journal of Catalysis, 383
doi: 10.1016/j.jcat.2020.01.022
Artikel, Bibliographie

Yang, Yangyiwei ; Kühn, Patrick ; Yi, Min ; Egger, Herbert ; Xu, Bai-Xiang (2020)
Non-isothermal phase-field modeling of heat-melt-microstructure-coupled processes during powder bed fusion.
In: JOM, 72
doi: 10.1007/s11837-019-03982-y
Artikel, Bibliographie

Ghorbani, Elaheh (2020)
On efficiency of earth-abundant chalcogenide photovoltaic materials buffered with CdS: The limiting effect of band alignment.
In: Journal of Physics: Energy, 2 (2)
doi: 10.1088/2515-7655/ab6942
Artikel, Bibliographie

Hück, Alexander (2020)
Compiler Support for Operator Overloading and Algorithmic Differentiation in C++.
Technische Universität Darmstadt
doi: 10.25534/tuprints-00011522
Dissertation, Erstveröffentlichung

Hück, Alexander ; Protze, Joachim ; Lehr, Jan-Patrick ; Terboven, Christian ; Bischof, Christian ; Müller, Matthias S. (2020)
Towards compiler-aided correctness checking of adjoint MPI applications.
4th International Workshop on Software Correctness for HPC Applications (Correctness). Virtual Conference (09.11.2020-19.11.2020)
doi: 10.1109/Correctness51934.2020.00010
Konferenzveröffentlichung, Bibliographie

Tran, Minh Hai ; Malik, Ali Muhammad ; Dürrschnabel, Michael ; Regoutz, Anna ; Thakur, Pardeep ; Lee, Tien-Lin ; Perera, Delwin ; Molina-Luna, Leopoldo ; Albe, Karsten ; Rohrer, Jochen ; Birkel, Christina S. (2020)
Experimental and theoretical investigation of the chemical exfoliation of Cr-based MAX phase particles.
In: Dalton Transactions, 49 (35)
doi: 10.1039/D0DT01448F
Artikel, Bibliographie

2019

Coumont, Martin ; Bennewitz, Florian ; Hanson, Jutta (2019)
Influence of Different Fault Ride-Through Strategies of Converter-Interfaced Distributed Generation on Short-Term Voltage Stability.
2019 IEEE PES Innovative Smart Grid Technologies Europe. Bukarest, Romania (29.09.2019-02.10.2019)
doi: 10.1109/ISGTEurope.2019.8905465
Konferenzveröffentlichung, Bibliographie

Calotoiu, Alexandru ; Höhl, Thomas ; Mantel, Heiko ; Nguyen, Toni ; Wolf, Felix (2019)
Designing Efficient Parallel Software via Compositional Performance Modeling.
International Conference for High Performance Computing, Networking, Storage and Analysis (SC'19). Denver, USA (17.-22.11.2019)
doi: 10.1109/ProTools49597.2019.00008
Konferenzveröffentlichung, Bibliographie

Lehr, Jan-Patrick ; Calotoiu, Alexandru ; Wolf, Felix ; Bischof, Christian (2019)
Automatic Instrumentation Refinement for Empirical Performance Modeling.
International Workshop on Programming and Performance Visualization Tools (ProTools'19). Denver, USA (17.11.2019-17.11.2019)
doi: 10.1109/ProTools49597.2019.00011
Konferenzveröffentlichung, Bibliographie

Gautam, Ajay ; Sadowski, Marcel ; Prinz, Nils ; Eickhoff, Henrik ; Minafra, Nicolò ; Ghidiu, Michael ; Culver, Sean P. ; Albe, Karsten ; Fässler, Thomas F. ; Zobel, Mirijam ; Zeier, Wolfgang G. (2019)
Rapid Crystallization and Kinetic Freezing of Site-Disorder in the Lithium Superionic Argyrodite Li6PS5Br.
In: Chemistry of Materials, 31 (24)
doi: 10.1021/acs.chemmater.9b03852
Artikel, Bibliographie

Fischler, Yannic ; Lehr, Jan-Patrick ; Kiehn, Matthäus Magnus ; Bischof, Christian (2019)
Automatic identification of standard template algorithms in raw loops.
6th ACM SIGPLAN International Workshop on AI-Inspired and Empirical Methods for Software Engineering on Parallel Computing Systems. Athens, Greece (22.10.2019-22.10.2019)
doi: 10.1145/3358500.3361568
Konferenzveröffentlichung, Bibliographie

Dressler, L. ; Ries, F. ; Kuenne, G. ; Janicka, J. ; Sadiki, A. (2019)
Analysis of Shear Effects on Mixing and Reaction Layers in Premixed Turbulent Stratified Flames using LES coupled to Tabulated Chemistry.
In: Combustion Science and Technology, 2019
doi: 10.1080/00102202.2019.1678915
Artikel, Bibliographie

Coumont, Martin ; Braun, Benjamin ; Hanson, Jutta (2019)
Influence of Grid-Forming Inverter Control on Short-Term Voltage Stability in Distribution Grids.
18th Wind Integration Workshop. Dublin (Ireland) (16.10.2019-18.10.2019)
Konferenzveröffentlichung, Bibliographie

Stein, Christopher J. ; Pantazis, Dimitrios A. ; Krewald, Vera (2019)
Orbital Entanglement Analysis of Exchange-Coupled Systems.
In: The Journal of Physical Chemistry Letters, 10
doi: 10.1021/acs.jpclett.9b02417
Artikel, Bibliographie

Kalcher, Constanze ; Brink, Tobias ; Rohrer, Jochen ; Stukowski, Alexander ; Albe, Karsten (2019)
Elastostatic loading of metallic glass-crystal nanocomposites: Relationship of creep rate and interface energy.
In: Physical Review Materials, 3 (93605)
doi: 10.1103/PhysRevMaterials.3.093605
Artikel, Bibliographie

Steinhäuser, L. ; Coumont, M. ; Weck, S. ; Hanson, J. (2019)
Comparison of RMS and EMT Models of Converter-Interfaced Distributed Generation Units Regarding Analysis of Short-Term Voltage Stability.
NEIS 2019. Hamburg (Germany) (19.09.2019-20.09.2019)
Konferenzveröffentlichung, Bibliographie

Zieglowski, Mareike ; Trosien, Simon ; Rohrer, Jochen ; Mehlhase, Sabrina ; Weber, Simone ; Bartels, Kerstin ; Siegert, Gregor ; Trellenkamp, Taina ; Albe, Karsten ; Biesalski, Markus (2019)
Reactivity of Isocyanate-Functionalized Lignins: A Key Factor for the Preparation of Lignin-Based Polyurethanes.
In: Frontiers in Chemistry, 7
doi: 10.3389/fchem.2019.00562
Artikel, Bibliographie

Shudler, Sergei ; Berens, Yannick ; Calotoiu, Alexandru ; Hoefler, Torsten ; Strube, Alexandre ; Wolf, Felix (2019)
Engineering Algorithms for Scalability through Continuous Validation of Performance Expectations.
In: IEEE Transactions on Parallel and Distributed Systems, 30 (8)
doi: 10.1109/TPDS.2019.2896993
Artikel, Bibliographie

Geisenhofer, Markus ; Kummer, Florian ; Müller, Björn (2019)
A discontinuous Galerkin immersed boundary solver for compressible flows: Adaptive local time stepping for artificial viscosity based shock‐capturing on cut cells.
In: International Journal for Numerical Methods in Fluids, 91
doi: 10.1002/fld.4761
Artikel, Bibliographie

Burger, Michael ; Bischof, Christian ; Krämer, Juliane
Hrsg.: Khalid, Zine-Dine (2019)
A new Parallelization for p3Enum and Parallelized Generation of Optimized Pruning Functions.
HPCS 2019- International Conference on High Performance Computing & Simulation. Dublin, Irland (15.07.2019-19.07.2019)
Konferenzveröffentlichung, Bibliographie

Ghorbani, Elaheh ; Erhart, Paul ; Albe, Karsten (2019)
Energy level alignment of Cu(In,Ga)(S,Se)2 absorber compounds with In2S3, NaIn5S8, and CuIn5S8 Cd-free buffer materials.
In: Physical Review Materials, 3 (7)
doi: 10.1103/PhysRevMaterials.3.075401
Artikel, Bibliographie

Lackner, Leah E. ; Fard, Hamid Mohammadi ; Wolf, Felix (2019)
Efficient Job Scheduling for Clusters with Shared Tiered Storage.
19th IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing. Larnaca, Cyprus (14.-17.05.2019)
doi: 10.1109/CCGRID.2019.00046
Konferenzveröffentlichung, Bibliographie

Schwehr, Julian ; Knaust, Moritz ; Willert, Volker (2019)
How to Evaluate Object-of-Fixation Detection.
IEEE Intelligent Vehicles Symposium (IV). Paris, France (09.06.2019-12.06.2019)
Konferenzveröffentlichung, Bibliographie

Shudler, Sergei ; Vrabec, Jadran ; Wolf, Felix (2019)
Understanding the Scalability of Molecular Simulation using Empirical Performance Modeling.
7th Workshop on Extreme Scale Programming Tools (ESPT 2018). Dallas, USA (11.-16.11.2018)
doi: 10.1007/978-3-030-17872-7_8
Konferenzveröffentlichung, Bibliographie

Kalcher, Constanze (2019)
Creep of Cu-Zr metallic glasses and metallic glass composites: A molecular dynamics study.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Adjaoud, Omar ; Albe, Karsten (2019)
Influence of microstructural features on the plastic deformation behavior of metallic nanoglasses.
In: Acta Materialia, 168
doi: 10.1016/j.actamat.2019.02.033
Artikel, Bibliographie

Geisenhofer, Markus ; Kummer, Florian ; Müller, Björn (2019)
A Discontinuous Galerkin immersed boundary solver for compressible flow: From time efficient shock-capturing to shock-fitting.
7th European Workshop on High Order Numerical Methods for Evolutionary PDEs: Theory and Applications (HONOM 2019). Madrid, Spain (01.04.2019-05.04.2019)
Konferenzveröffentlichung, Bibliographie

Ghorbani, Elaheh ; Erhart, Paul ; Albe, Karsten (2019)
New insights on the nature of impurity levels in V-doped In2S3: why is it impossible to obtain a metallic intermediate band?
In: Journal of Materials Chemistry A, 7 (13)
doi: 10.1039/C9TA01629E
Artikel, Bibliographie

Bohnstein, Maximilian von ; Ströhle, Jochen ; Epple, Bernd (2019)
CFD Simulation of an Oxy-fuel Demonstration Power Plant with Application of a WSGG radiation model.
10th International Conference on Applied Energy. Hong Kong (22.08.2018-25.08.2018)
Konferenzveröffentlichung, Bibliographie

Mammadli, Rahim ; Wolf, Felix ; Jannesari, Ali (2019)
The Art of Getting Deep Neural Networks in Shape.
In: ACM Transactions on Architecture and Code Optimization, 15 (4)
doi: 10.1145/3291053
Artikel, Bibliographie

Schilling, Christian ; Hess, Christian (2019)
Elucidating the role of support oxygen in the water–gas shift reaction over ceria-supported gold catalysts using operando spectroscopy.
In: ACS Catalysis, 9 (2)
doi: 10.1021/acscatal.8b04536
Artikel, Bibliographie

Fomichev, Mikhail ; Maass, Max ; Almon, Lars ; Molina, Alejandro ; Hollick, Matthias (2019)
Perils of Zero-Interaction Security in the Internet of Things.
In: Proceedings of the ACM on Interactive, Mobile, Wearable and Ubiquitous Technologies (IMWUT), 3 (1)
doi: 10.1145/3314397
Artikel, Bibliographie

Yang, Yangyiwei ; Ragnvaldsen, Olav ; Bai, Yang ; Yi, Min ; Xu, Bai-Xiang (2019)
3D non-isothermal phase-field simulation of microstructure evolution during selective laser sintering.
In: npj Computational Materials, 5 (1)
doi: 10.1038/s41524-019-0219-7
Artikel, Bibliographie

2018

Burger, Michael ; Bischof, Christian ; Calotoiu, Alexandru ; Wunderer, Thomas ; Wolf, Felix (2018)
Exploring the Performance Envelope of the LLL Algorithm.
21st IEEE International Conference on Computational Science and Engineering. Bucharest, Romania (29.10.2018-31.10.2018)
doi: 10.1109/CSE.2018.00012
Konferenzveröffentlichung, Bibliographie

Hück, Alexander ; Lehr, Jan-Patrick ; Kreutzer, Sebastian ; Protze, Joachim ; Terboven, Christian ; Bischof, Christian ; Müller, Matthias S. (2018)
Compiler-aided type tracking for correctness checking of MPI applications.
2nd International Workshop on Software Correctness for HPC Applications (Correctness). Dallas, TX, USA (11.11.2018-16.11.2018)
doi: 10.1109/Correctness.2018.00011
Konferenzveröffentlichung, Bibliographie

Ghorbani, Elaheh ; Albe, Karsten (2018)
Role of oxygen and chlorine impurities in β−In2S3 : A first-principles study.
In: Physical Review B, 98 (20)
doi: 10.1103/PhysRevB.98.205201
Artikel, Bibliographie

Calotoiu, Alexandru ; Graf, Alexander ; Hoefler, Torsten ; Lorenz, Daniel ; Wolf, Felix (2018)
Lightweight Requirements Engineering for Exascale Co-design.
2018 IEEE International Conference on Cluster Computing (CLUSTER). Belfast, United Kingdom (10.-13.09.2018)
doi: 10.1109/CLUSTER.2018.00038
Konferenzveröffentlichung, Bibliographie

Perera, Delwin ; Rohrer, Jochen (2018)
Structure sensitivity of electronic transport across graphene grain boundaries.
In: Physical Review B, 98 (15)
doi: 10.1103/PhysRevB.98.155432
Artikel, Bibliographie

Stein, Peter ; Moradabadi, Ashkan ; Diehm, P. Manuel ; Xu, Bai-Xiang ; Albe, Karsten (2018)
The influence of anisotropic surface stresses and bulk stresses on defect thermodynamics in LiCoO2 nanoparticles.
In: Acta Materialia, 159
doi: 10.1016/j.actamat.2018.07.046
Artikel, Bibliographie

Rettenmaier, Daniel ; Deising, Daniel ; Marschall, Holger ; Tropea, Cameron (2018)
Kontaktlinien-Modellierung in einer algebraischen Volume-of-Fluid Methode auf unstrukturierten Gittern mit OpenFOAM®.
Jahrestreffen der ProcessNet-Fachgruppen Agglomerations- und Schüttguttechnik, Computational Fluid Dynamics und Mehrphasenströmungen. Bingen, Germany (29.02.2016-02.03.2016)
Konferenzveröffentlichung, Bibliographie

Mock, Markus ; Albe, Karsten (2018)
Modelling of dislocation-solute interaction in ODS steels : analytic bond-order potential for the iron-yttrium system.
In: Journal of Nuclear Materials, 509
doi: 10.1016/j.jnucmat.2018.06.026
Artikel, Bibliographie

May, Jan ; Alobaid, Falah ; Ohlemüller, Peter ; Stroh, Alexander ; Ströhle, Jochen ; Epple, Bernd (2018)
Reactive two–fluid model for chemical–looping combustion – Simulation of fuel and air reactors.
In: International Journal of Greenhouse Gas Control, 76
doi: 10.1016/j.ijggc.2018.06.023
Artikel, Bibliographie

Sopu, D. ; Albe, K. ; Eckert, J. (2018)
Metallic glass nanolaminates with shape memory alloys.
In: Acta Materialia, 159
doi: 10.1016/j.actamat.2018.08.034
Artikel, Bibliographie

Brink, Tobias ; Albe, Karsten (2018)
From metallic glasses to nanocrystals: Molecular dynamics simulations on the crossover from glass-like to grain-boundary-mediated deformation behaviour.
In: Acta Materialia, 156
doi: 10.1016/j.actamat.2018.06.036
Artikel, Bibliographie

Jäger, Armin ; Lehr, Jan-Patrick ; Bischof, Christian (2018)
The influence of two modern compiler infrastructures on the energy consumption of the HPCG benchmark.
In: Computer Science - Research and Development
doi: 10.1007/s00450-018-0393-8
Artikel, Bibliographie

Barragan-Yani, D. ; Albe, K. (2018)
Influence of Na and Ga on the electrical properties of perfect 60° dislocations in Cu(In, Ga)Se2 thin-film photovoltaic absorbers.
In: Journal of Applied Physics, 123 (16)
doi: 10.1063/1.5026483
Artikel, Bibliographie

Ghorbani, Elaheh ; Albe, Karsten (2018)
Intrinsic point defects in β-In2S3 studied by means of hybrid density-functional theory.
In: Journal of Applied Physics, 123 (10)
doi: 10.1063/1.5020376
Artikel, Bibliographie

May, Jan ; Heinze, Christian ; Peters, Jens ; Ströhle, Jochen ; Epple, Bernd (2018)
Entwicklung und Validierung eines 3D-Simulationsmodells für die Kohlevergasung in einer Wirbelschicht.
DECHEMA - Jahrestreffen der ProcessNet-Fachgruppen Mehrphasenströmungen (MPH), Wärme- und Stoffübertragung (WSUE), Computional Fluid Dynamics (CFD), Hochtemperaturtechnik (HTT), Abfallbehandlung und Wertstoffrückgewinnung (AuW), Kristallisation. Bremen (06.03.2018-09.03.2018)
Konferenzveröffentlichung, Bibliographie

Sadowski, Marcel ; Sicolo, Sabrina ; Albe, Karsten (2018)
Defect thermodynamics and interfacial instability of crystalline Li_4P_2S_6.
In: Solid State Ionics, 319
doi: 10.1016/j.ssi.2018.01.047
Artikel, Bibliographie

Moradabadi, Ashkan ; Kaghazchi, Payam ; Rohrer, Jochen ; Albe, Karsten (2018)
Influence of elastic strain on the thermodynamics and kinetics of lithium vacancy in bulk LiCoO2.
In: Physical Review Materials, 2 (1)
doi: 10.1103/PhysRevMaterials.2.015402
Artikel, Bibliographie

Sicolo, Sabrina ; Kalcher, Constanze ; Sedlmaier, Stefan J. ; Janek, Jürgen ; Albe, Karsten (2018)
Diffusion mechanism in the superionic conductor Li 4 PS 4 I studied by first-principles calculations.
In: Solid State Ionics, 319
doi: 10.1016/j.ssi.2018.01.046
Artikel, Bibliographie

Stroh, Alexander ; Alobaid, Falah ; Bohnstein, Maximilian von ; Ströhle, Jochen ; Epple, Bernd (2018)
Numerical CFD simulation of 1 MWth circulating fluidized bed using the coarse grain discrete element method with homogenous drag models and particle size distribution.
In: Fuel Processing Technology, 169
doi: 10.1016/j.fuproc.2017.09.014
Artikel, Bibliographie

Weiler, Marcel ; Koschier, Dan ; Brand, Magnus ; Bender, Jan (2018)
A Physically Consistent Implicit Viscosity Solver for SPH Fluids.
In: Computer Graphics Forum, 37 (2)
Artikel, Bibliographie

Hück, Alexander ; Kreutzer, Sebastian ; Messig, Danny ; Scholtissek, Arne ; Bischof, Christian ; Hasse, Christian
Hrsg.: Shi, Y. ; Fu, H. ; Tian, Y. ; Krzhizhanovskaya, V. V. ; Lees, M. H. ; Sloot, P. M. A. (2018)
Application of Algorithmic Differentiation for Exact Jacobians to the Universal Laminar Flame Solver.
In: Computational Science – ICCS 2018
doi: 10.1007/978-3-319-93713-7_43
Buchkapitel, Bibliographie

Ghorbani, Elaheh ; Albe, Karsten (2018)
Influence of Cu and Na incorporation on the thermodynamic stability and electronic properties of β-In_2S_3.
In: Journal of Materials Chemistry C, 6 (27)
doi: 10.1039/c8tc01341a
Artikel, Bibliographie

Krause, Dennis ; Kummer, Florian (2018)
A 3D Discontinuous Galerkin Cut Cell Immersed Boundary Method: Results and a View on Parallel Efficiency.
13th World Congress in Computational Mechanics (WCCM 2018). New York City, USA (22.07.2018-27.07.2018)
Konferenzveröffentlichung, Bibliographie

Kikker, Anne ; Kummer, Florian (2018)
A High-order Local Discontinuous Galerkin Scheme for Viscoelastic Oldroyd B Fluid Flow.
13th World Congress in Computational Mechanics (WCCM 2018). New York City, USA (22.07.2018-27.07.2018)
Konferenzveröffentlichung, Bibliographie

Geisenhofer, Markus ; Müller, Björn ; Kummer, Florian (2018)
A Discontinuous Galerkin Immersed Boundary Solver for Compressible Flows: Efficient Time Integration for Artificial Viscosity Based Shock-Capturing.
13th World Congress in Computational Mechanics (WCCM 2018). New York City, USA (22.07.2018-27.07.2018)
Konferenzveröffentlichung, Bibliographie

Schilling, Christian ; Ganduglia-Pirovano, M. Verónica ; Hess, Christian (2018)
Experimental and theoretical study on the nature of adsorbed oxygen species on shaped ceria nanoparticles.
In: The Journal of Physical Chemistry Letters, 9 (22)
doi: 10.1021/acs.jpclett.8b02728
Artikel, Bibliographie

Lehr, Jan-Patrick ; Hück, Alexander ; Bischof, Christian (2018)
PIRA: Performance Instrumentation Refinement Automation.
Proceedings of the 5th ACM SIGPLAN International Workshop on Artificial Intelligence and Empirical Methods for Software Engineering and Parallel Computing Systems. Boston, MA, USA
doi: 10.1145/3281070.3281071
Konferenzveröffentlichung, Bibliographie

2017

Adjaoud, Omar ; Albe, Karsten (2017)
Microstructure formation of metallic nanoglasses: Insights from molecular dynamics simulations.
In: Acta Materialia, 145
doi: 10.1016/j.actamat.2017.12.014
Artikel, Bibliographie

Pforr, Florian ; Meyer, Kai-Christian ; Major, Marton ; Albe, Karsten ; Donner, Wolfgang ; Stuhr, Uwe ; Ivanov, Alexandre (2017)
Relaxation of dynamically disordered tetragonal platelets in the relaxor ferroelectric 0.964Na_1/2Bi_1/2TiO_3−0.036BaTi_O3.
In: Physical Review B, 96 (18)
doi: 10.1103/PhysRevB.96.184107
Artikel, Bibliographie

Altherr, Lena C. ; Ederer, T. ; Schänzle, C. ; Lorenz, U. ; Pelz, P. F.
Hrsg.: Doerner, Karl Franz ; Ljubic, Ivana ; Pflug, Georg ; Tragler, Gernot (2017)
Algorithmic System Design Using Scaling and Affinity Laws.
doi: 10.1007/978-3-319-42902-1_82
Konferenzveröffentlichung, Bibliographie

Hück, Alexander ; Bischof, Christian ; Sagebaum, Max ; Gauger, Nicolas R. ; Jurgelucks, Benjamin ; Larour, Eric ; Perez, Gilberto (2017)
A usability case study of algorithmic differentiation tools on the ISSM ice sheet model.
In: Optimization Methods and Software, 33 (4-6)
doi: 10.1080/10556788.2017.1396602
Artikel, Bibliographie

Lehr, Jan-Patrick ; Iwainsky, Christian ; Bischof, Christian (2017)
The Influence of HPCToolkit and Score-p on Hardware Performance Counters.
Proceedings of the 4th ACM SIGPLAN International Workshop on Software Engineering for Parallel Systems. Vancouver, BC, Canada
doi: 10.1145/3141865.3141869
Konferenzveröffentlichung, Bibliographie

Vrankovic, Dragoljub ; Graczyk-Zajac, Magdalena ; Kalcher, Constanze ; Rohrer, Jochen ; Becker, Malin ; Stabler, Christina ; Trykowski, Grzegorz ; Albe, Karsten ; Riedel, Ralf (2017)
Highly Porous Silicon Embedded in a Ceramic Matrix: A Stable High-Capacity Electrode for Li-Ion Batteries.
In: ACS Nano, 11 (11)
doi: 10.1021/acsnano.7b06031
Artikel, Bibliographie

Sternel, Dörte Carla ; Feith, Alexandra
Hrsg.: Richling, Sabine ; Baumann, Martin ; Heuveline, Vincent (2017)
Brainware for Science – the Hessian HPC Competence Center.
bwHPC-Symposium. Heidelberg
doi: 10.11588/heibooks.308.418
Konferenzveröffentlichung, Bibliographie

Mehr, Oliver
Hrsg.: Fenner, Jörg (2017)
Positionierung und Orientierung im Bauwerksmodell durch maschinelles Lernen.
In: Festschrift zum 60. Geburtstag von Univ.-Prof. Dr.-Ing. Christoph Motzko
Buchkapitel, Bibliographie

Geisenhofer, Markus ; Krämer-Eis, Stephan ; Müller, Björn (2017)
A high-order Discontinuous Galerkin method using local time stepping to accelerate shock-capturing based on artificial viscosity.
4th International Conference on Computational Engineering (ICCE 2017). Darmstadt, Germany (28.09.2017-29.09.2017)
Konferenzveröffentlichung, Bibliographie

Lepple, Maren ; Rohrer, Jochen ; Adam, Robert ; Cupid, Damian M. ; Rafaja, David ; Albe, Karsten ; Seifert, Hans J. (2017)
Thermochemical stability of Li–Cu–O ternary compounds stable at room temperature analyzed by experimental and theoretical methods.
In: International Journal of Materials Research, 108 (11)
doi: 10.3139/146.111560
Artikel, Bibliographie

Meyer, Kai-Christian ; Koch, Leonie ; Albe, Karsten (2017)
Phase transformations in the relaxor Na_1/2 Bi_1/2 TiO_3 studied by means of density functional theory calculations.
In: Journal of the American Ceramic Society, 101 (1)
doi: 10.1111/jace.15207
Artikel, Bibliographie

Kalcher, Constanze ; Brink, Tobias ; Rohrer, Jochen ; Stukowski, Alexander ; Albe, Karsten (2017)
Interface-controlled creep in metallic glass composites.
In: Acta Materialia, 141
doi: 10.1016/j.actamat.2017.08.058
Artikel, Bibliographie

Koch, Leonie ; Granberg, Fredric ; Brink, Tobias ; Utt, Daniel ; Albe, Karsten ; Djurabekova, Flyura ; Nordlund, Kai (2017)
Local segregation versus irradiation effects in high-entropy alloys: Steady-state conditions in a driven system.
In: Journal of Applied Physics, 122 (10)
doi: 10.1063/1.4990950
Artikel, Bibliographie

Bohnstein, Maximilian von ; Stroh, Alexander ; Ströhle, Jochen ; Epple, Bernd (2017)
Vorhersage korrosiver Gasatmosphären in der Brennkammer eines Kohlekraftwerks.
28. Deutscher Flammentag. Darmstadt, Deutschland (26.09.2017-27.09.2017)
Konferenzveröffentlichung, Bibliographie

Rettenmaier, Daniel ; Marschall, Holger ; Tropea, Cameron (2017)
3D Simulation of Pinning of Droplets on Tilted Surfaces with OpenFOAM.
3rd International Conference on Numerical Methods in Multiphase Flows (ICNMMF-III). Tokyo, Japan (26.06.2017-29.06.2017)
Konferenzveröffentlichung, Bibliographie

Kalcher, Constanze ; Adjaoud, Omar ; Rohrer, Jochen ; Stukowski, Alexander ; Albe, Karsten (2017)
Reinforcement of nanoglasses by interface strengthening.
In: Scripta Materialia, 141
doi: 10.1016/j.scriptamat.2017.08.004
Artikel, Bibliographie

Koch, Leonie ; Steiner, Sebastian ; Meyer, Kai-Christian ; Seo, In-Tae ; Albe, Karsten ; Frömling, Till (2017)
Ionic conductivity of acceptor doped sodium bismuth titanate: influence of dopants, phase transitions and defect associates.
In: Journal of Materials Chemistry C, 5 (35)
doi: 10.1039/C7TC03031B
Artikel, Bibliographie

Reisert, Patrick ; Calotoiu, Alexandru ; Shudler, Sergei ; Wolf, Felix (2017)
Following the Blind Seer - Creating Better Performance Models Using Less Information.
23rd International European Conference on Parallel and Distributed Computing (Euro-Par 2017). Santiago de Compostela, Spanien (28. 08.-01.09.2017)
doi: 10.1007/978-3-319-64203-1_8
Konferenzveröffentlichung, Bibliographie

Ilyas, Kashif ; Calotoiu, Alexandru ; Wolf, Felix (2017)
Off-Road Performance Modeling - How to Deal with Segmented Data.
23rd International European Conference on Parallel and Distributed Computing (Euro-Par 2017). Santiago de Compostela, Spanien (28. 08.-01.09.2017)
doi: 10.1007/978-3-319-64203-1_3
Konferenzveröffentlichung, Bibliographie

Azim, M. A. ; Gorr, B. ; Christ, H.-J. ; Lenchuk, O. ; Albe, K. ; Schliephake, D. ; Heilmaier, M. (2017)
Effect of Ti content and nitrogen on the high-temperature oxidation behavior of (Mo,Ti) 5 Si 3.
In: Intermetallics, 90
doi: 10.1016/j.intermet.2017.05.023
Artikel, Bibliographie

Mock, Markus ; Albe, Karsten (2017)
Diffusion of yttrium in bcc-iron studied by kinetic Monte Carlo simulations.
In: Journal of Nuclear Materials, 494
doi: 10.1016/j.jnucmat.2017.07.021
Artikel, Bibliographie

Krause, Dennis ; Kummer, Florian ; Oberlack, Martin (2017)
A three dimensional cut cell immersed boundary solver based on the discontinuous Galerkin method.
3rd International Conference on Numerical Methods in Multiphase Flows (ICNMMF-III). Tokyo, Japan (26.06.2017-29.06.2017)
Konferenzveröffentlichung, Bibliographie

Geisenhofer, Markus ; Müller, Björn ; Krämer-Eis, Stephan ; Kummer, Florian (2017)
Fictitious domain Discontinuous Galerkin methods for problems with moving boundaries.
eXtended Discretization Methods (X-DMS 2017). Umeå, Sweden (19.06.2017-21.06.2017)
Konferenzveröffentlichung, Bibliographie

Burger, Michael ; Nguyen, Giang Nam ; Bischof, Christian (2017)
Extending Perfect Spatial Hashing to Index Tuple-based Graphs Representing Super Carbon Nanotubes.
ICCS 2017. Zürich (12.06.2017-12.06.2017)
Konferenzveröffentlichung, Bibliographie

Elger, Benjamin ; Schmidt, Torben ; Krähling, Stephan ; Neuberger, Florian ; Schäfer, Rolf (2017)
Electrostatic simulation of a complete cluster deposition apparatus based on and compared to experimental results.
In: Review of Scientific Instruments, 88 (6)
Artikel, Bibliographie

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2017)
Cohesive strength of zirconia/molybdenum interfaces and grain boundaries in molybdenum: A comparative study.
In: Acta Materialia
doi: 10.1016/j.actamat.2017.05.070
Artikel, Bibliographie

Perera, Delwin (2017)
Influence of hydrogen on the electronic structure of grain boundaries in graphene.
Technische Universität Darmstadt
Masterarbeit, Bibliographie

Simsek Sanli, E. ; Barragan-Yani, D. ; Ramasse, Q. M. ; Albe, Karsten ; Mainz, R. ; Abou-Ras, D. ; Weber, A. ; Kleebe, Hans-Joachim ; Aken, Peter A. van (2017)
Point defect segregation and its role in the detrimental nature of Frank partials in Cu(In, Ga)Se2 thin-film absorbers.
In: Physical Review B, 95 (19)
doi: 10.1103/PhysRevB.95.195209
Artikel, Bibliographie

Stroh, Alexander ; Alobaid, Falah ; Daikeler, Alexander ; Haaf, Martin ; Bohnstein, Maximilian von ; Ströhle, Jochen ; Epple, Bernd (2017)
Numerical CFD simulation of the 1 MWth CFB carbonator using the discrete element method.
12th International Conference on Fluidized Bed Technology. Krakau (23.05.2017-26.05.2017)
Konferenzveröffentlichung, Bibliographie

Burger, Michael (2017)
Memory-Efficient and Parallel Simulation of Super Carbon Nanotubes.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Sicolo, Sabrina ; Fingerle, Mathias ; Hausbrand, René ; Albe, Karsten (2017)
Interfacial instability of amorphous LiPON against lithium: A combined Density Functional Theory and spectroscopic study.
In: Journal of Power Sources, 354
doi: 10.1016/j.jpowsour.2017.04.005
Artikel, Bibliographie

Oberlack, Martin ; Kummer, Florian ; Müller, Björn ; Utz, Thomas ; Krämer-Eis, Stephan ; Smuda, Martin ; Krause, Dennis ; Kikker, Anne ; Geisenhofer, Markus (2017)
DG based sharp interface methods for multi-phase problems: numerical challenges, validation difficulties and a forecast to new areas of application.
XIX International Conference on Finite Elements in Flow Problems (FEF 2017). Rome, Italy (05.04.2017-07.04.2017)
Konferenzveröffentlichung, Bibliographie

Bohnstein, Maximilian von ; Stroh, Alexander ; Ströhle, Jochen ; Epple, Bernd (2017)
Prediction of corrosive atmospheres in a furnace of an industrial power plant.
8th European Combustion Meeting. Dubrovnik, Croatia (18.04.2017-21.04.2017)
Konferenzveröffentlichung, Bibliographie

Müller, Björn ; Kummer, Florian ; Utz, Thomas ; Krämer-Eis, Stephan (2017)
Temporal integration in the presence of moving immersed boundaries: Splitting and beyond.
European Workshop on High Order Nonlinear Numerical Methods for Evolutionary PDEs: Theory and Applications (HONOM 2017). Stuttgart, Germany (27.03.2017-31.03.2017)
Konferenzveröffentlichung, Bibliographie

Müller, Björn ; Krämer-Eis, Stephan ; Kummer, Florian ; Oberlack, Martin (2017)
A high-order Discontinuous Galerkin method for compressible flows with immersed boundaries.
In: International Journal for Numerical Methods in Engineering, 110 (1)
doi: 10.1002/nme.5343
Artikel, Bibliographie

Barragan-Yani, Daniel ; Albe, Karsten (2017)
Atomic and electronic structure of perfect dislocations in the solar absorber materials CuInSe_2 and CuGaSe_2 studied by first-principles calculations.
In: Physical Review B, 95 (11)
doi: 10.1103/PhysRevB.95.115203
Artikel, Bibliographie

Meyer, Kai-Christian ; Albe, Karsten (2017)
Influence of phase transitions and defect associates on the oxygen migration in the ion conductor Na_1/2Bi_1/2TiO_3.
In: J. Mater. Chem. A, 5 (9)
doi: 10.1039/C6TA10566A
Artikel, Bibliographie

Shudler, Sergei ; Calotoiu, Alexandru ; Hoefler, Torsten ; Wolf, Felix (2017)
Isoefficiency in Practice: Configuring and Understanding the Performance of Task-based Applications.
22nd ACM SIGPLAN Symposium on Principles and Practice of Parallel Programming. Austin, USA (04.-08.02.2017)
doi: 10.1145/3018743.3018770
Konferenzveröffentlichung, Bibliographie

Brink, Tobias (2017)
Heterogeneities in Metallic Glasses: Atomistic Computer Simulations on the Structure and Mechanical Properties of Copper–Zirconium Alloys and Composites.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Utz, Thomas ; Kallendorf, Christina ; Kummer, Florian ; Müller, Björn ; Oberlack, Martin
Hrsg.: Bothe, Dieter ; Reusken, Arnold (2017)
An extended discontinuous Galerkin framework for multiphase flows.
In: Transport Processes at Fluidic Interfaces
Buchkapitel, Bibliographie

Schilling, Christian ; Hofmann, Alexander ; Hess, Christian ; Ganduglia-Pirovano, M. Veronica (2017)
Raman Spectra of Polycrystalline CeO2: A Density Functional Theory Study.
In: The Journal of Physical Chemistry C, 121 (38)
doi: 10.1021/acs.jpcc.7b06643
Artikel, Bibliographie

Huang, Xin ; Schäfer, Michael
Hrsg.: Papadrakakis, M. ; Oñate, E. ; Schrefler, B. (2017)
Investigation of Advanced Turbulence Modeling Approaches for Aeroacoustic Problems.
In: COUPLED PROBLEMS 2017, VII International Conference on Computational Methods for Coupled Problems in Science and Engineering
Buchkapitel, Bibliographie

2016

Brink, Tobias ; Koch, Leonie ; Albe, Karsten (2016)
Structural origins of the boson peak in metals: From high-entropy alloys to metallic glasses.
In: Physical Review B, 94 (22)
doi: 10.1103/PhysRevB.94.224203
Artikel, Bibliographie

Dietrich, Christian ; Sadowski, Marcel ; Sicolo, Sabrina ; Weber, Dominik A. ; Sedlmaier, Stefan J. ; Weldert, Kai S. ; Indris, Sylvio ; Albe, Karsten ; Janek, Jürgen ; Zeier, Wolfgang G. (2016)
Local Structural Investigations, Defect Formation, and Ionic Conductivity of the Lithium Ionic Conductor Li_4P_2S_6.
In: Chemistry of Materials, 28 (23)
doi: 10.1021/acs.chemmater.6b04175
Artikel, Bibliographie

Clemens, Oliver ; Rohrer, Jochen ; Nénert, Gwilherm (2016)
Magnetic structures of the low temperature phase of Mn3(VO4)2– towards understanding magnetic ordering between adjacent Kagomé layers.
In: Dalton Trans., 45 (1)
doi: 10.1039/c5dt03141a
Artikel, Bibliographie

Ma, Yang-Bin ; Grünebohm, Anna ; Meyer, Kai-Christian ; Albe, Karsten ; Xu, Bai-Xiang (2016)
Positive and negative electrocaloric effect in BaTiO3 in the presence of defect dipoles.
In: Physical Review B, 94 (9)
doi: 10.1103/PhysRevB.94.094113
Artikel, Bibliographie

Sicolo, Sabrina ; Albe, Karsten (2016)
First-principles calculations on structure and properties of amorphous Li5P4O8N3 (LiPON).
In: Journal of Power Sources, 331
doi: 10.1016/j.jpowsour.2016.09.059
Artikel, Bibliographie

Kondratyuk, Anastasia ; Schäfer, Michael ; Ali, A.
Hrsg.: Papadrakakis, M. ; Papadopoulos, V. ; Stefanou, G. ; Plevris, V. (2016)
Investigation of the flow over an oscillating cylinder with the very large eddy simulation model.
In: ECCOMAS Congress 2016, VII European Congress on Computational Methods in Applied Sciences and Engineering
Buchkapitel, Bibliographie

Groszewicz, Pedro B. ; Gröting, Melanie ; Breitzke, Hergen ; Jo, Wook ; Albe, Karsten ; Buntkowsky, Gerd ; Rödel, Jürgen (2016)
Reconciling Local Structure Disorder and the Relaxor State in (Bi1/2Na1/2)TiO3-BaTiO3.
In: Scientific Reports, 6 (1)
doi: 10.1038/srep31739
Artikel, Bibliographie

Sitt, René ; Feith, Alexandra ; Sternel, Dörte C.
Hrsg.: Knüpfer, Andreas ; Hilbrich, Tobias ; Niethammer, Christoph ; Gracia, José ; Nagel, Wolfgang E. ; Resch, Michael M. (2016)
Parallel Code Analysis in HPC User Support.
In: Tools for High Performance Computing 2015
Buchkapitel, Bibliographie

Iwainsky, Christian ; Bischof, Christian (2016)
Call Tree Controlled Instrumentation for Low-Overhead Survey Measurements.
2016 IEEE International Parallel and Distributed Processing Symposium Workshop (IPDPSW).
Konferenzveröffentlichung, Bibliographie

Müller, Björn ; Krämer-Eis, Stephan ; Kummer, Florian (2016)
High-order numerical simulation of compressible flows with immersed boundaries: The steady case.
12th World Congress on Computational Mechanics (WCCM 2016). Seoul, Korea (24.07.2016-29.07.2016)
Konferenzveröffentlichung, Bibliographie

Krämer-Eis, Stephan ; Müller, Björn ; Kummer, Florian (2016)
High-order numerical simulation of compressible flows with immersed boundaries: The unsteady case.
12th World Congress on Computational Mechanics (WCCM 2016). Seoul, Korea (24.07.2016-29.07.2016)
Konferenzveröffentlichung, Bibliographie

Burger, Michael ; Bischof, Christian ; Wackerfuß, Jens (2016)
Compressed Symmetric Graphs for the Simulation of Super Carbon Nanotubes.
Innsbruch, Austria
Konferenzveröffentlichung, Bibliographie

Klein, Benedikt ; Müller, Björn ; Kummer, Florian ; Oberlack, Martin (2016)
A high-order Discontinuous Galerkin solver for low-Mach number flows.
In: International Journal for Numerical Methods in Fluids, 81 (8)
doi: 10.1002/fld.4193
Artikel, Bibliographie

Weber, P. ; Silge, S. ; Marschall, H. ; Bothe, D. (2016)
An implicit second-order region coupling method for discontinuous values and transport coefficients.
11th OpenFOAM Workshop, Guimaraes, Portugal.
Konferenzveröffentlichung, Bibliographie

Moradabadi, Ashkan ; Kaghazchi, Payam (2016)
Thermodynamics and kinetics of defects in Li2S.
In: Applied Physics Letters, 108 (21)
doi: 10.1063/1.4952434
Artikel, Bibliographie

Adjaoud, Omar ; Albe, Karsten (2016)
Interfaces and interphases in nanoglasses: Surface segregation effects and their implications on structural properties.
In: Acta Materialia, 113
doi: 10.1016/j.actamat.2016.05.002
Artikel, Bibliographie

Zhao, Ying ; Xu, Bai-Xiang ; Stein, Peter ; Gross, Dietmar (2016)
Phase-field study of electrochemical reactions at exterior and interior interfaces in Li-Ion battery electrode particles.
In: Computer Methods in Applied Mechanics and Engineering, 312
doi: 10.1016/j.cma.2016.04.033
Artikel, Bibliographie

Brink, Tobias ; Peterlechner, Martin ; Rösner, Harald ; Albe, Karsten ; Wilde, Gerhard (2016)
Influence of Crystalline Nanoprecipitates on Shear-Band Propagation in Cu-Zr-Based Metallic Glasses.
In: Physical Review Applied, 5 (5)
doi: 10.1103/PhysRevApplied.5.054005
Artikel, Bibliographie

Stange, Simone Katharina (2016)
Numerical Simulation of Compressible Flows with Immersed Boundaries using Discontinuous Galerkin Methods.
Technische Universität Darmstadt
Bachelorarbeit, Bibliographie

Müller, Björn ; Krämer-Eis, Stephan ; Kummer, Florian ; Oberlack, Martin (2016)
Promises and pitfalls of higher order immersed boundary methods.
Joint Annual Meeting of GAMM and DMV (GAMM 2016). Braunschweig, Germany (07.03.2016-11.03.2016)
Konferenzveröffentlichung, Bibliographie

Weber, P. ; Marschall, H. ; Bothe, D. (2016)
Eine Interface Tracking Methode für Stofftransport an einer aufsteigenden Blase.
Jahrestreffen der ProcessNet-Fachgruppe Computational Fluid Dynamics.
Konferenzveröffentlichung, Bibliographie

Liu, M. ; Bothe, D. (2016)
Numerical study of head-on droplet collisions at high Weber numbers.
In: Journal of Fluid Mechanics, 789
Artikel, Bibliographie

Burger, Michael ; Bischof, Christian ; Schröppel, Christian ; Wackerfuß, Jens (2016)
Methods to Model and Simulate Super Carbon Nanotubes of Higher Order.
In: Concurrency and Computation: Practice and Experience, 29 (Special Issue)
Artikel, Bibliographie

Hück, Alexander ; Utke, Jean ; Bischof, Christian (2016)
Source Transformation of C++ Codes for Compatibility with Operator Overloading.
In: Procedia Computer Science, 80
doi: 10.1016/j.procs.2016.05.470
Artikel, Bibliographie

Zhao, Ying ; Schillinger, Dominik ; Xu, Bai-Xiang ; Nguyen, Lam H. (2016)
Modeling of lithium-ion battery composite electrodes using finite cell method.
VII European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS Congress 2016). Crete, Greece (05.06.2016-10.06.2016)
Konferenzveröffentlichung, Bibliographie

Huang, Xin ; Schäfer, Michael
Hrsg.: Papadrakakis, M. ; Papadopoulos, V. ; Stefanou, G. ; Plevris, V. (2016)
On the simulation of aerodynamic noise with different turbulence models.
In: ECCOMAS Congress 2016, VII European Congress on Computational Methods in Applied Sciences and Engineering
Buchkapitel, Bibliographie

Weiler, Marcel ; Koschier, Dan ; Bender, Jan (2016)
Projective Fluids.
In: Proceedings of the 9th International Conference on Motion in Games
Buchkapitel, Bibliographie

Lehr, Jan-Patrick (2016)
Counting Performance: Hardware Performance Counter and Compiler Instrumentation.
Informatik 2016, 46. Jahrestagung der Gesellschaft für Informatik, 26.-30. September 2016, Klagenfurt, Österreich.
Konferenzveröffentlichung, Bibliographie

2015

Koch, Leonie (2015)
Computer simulations of ordering effects and dislocation structures in high entropy alloys.
Technische Universität Darmstadt
Masterarbeit, Bibliographie

Ayers, Lawrence F. (2015)
Validation of a discontinuous Galerkin based compressible CFD solver.
Technische Universität Darmstadt
Bachelorarbeit, Bibliographie

Weber, P. ; Marschall, H. ; Bothe, D. (2015)
An ALE Interface Tracking Method for Species Transfer of Rising Bubbles.
13th Multiphase Flow Conference, Dresden.
Konferenzveröffentlichung, Bibliographie

Burger, Michael ; Bischof, Christian ; Schröppel, Christian ; Wackerfuß, Jens (2015)
An Improved Algorithm for Simulating the Mechanical Behavior of Super Carbon Nanotubes.
Proceedings of the IEEE International Conference on Computational Science and Engineering. Porto, Portugal
Konferenzveröffentlichung, Bibliographie

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2015)
Atomistic modelling of zirconium and silicon segregation at twist and tilt grain boundaries in molybdenum.
In: Journal of Materials Science, 51
doi: 10.1007/s10853-015-9494-y
Artikel, Bibliographie

Hück, Alexander ; Bischof, Christian ; Utke, Jean (2015)
Checking C++ Codes for Compatibility with Operator Overloading.
In: 2015 IEEE 15th International Working Conference on Source Code Analysis and Manipulation (SCAM), 15
doi: 10.1109/SCAM.2015.7335405
Artikel, Bibliographie

Krämer-Eis, Stephan ; Müller, Björn ; Oberlack, Martin (2015)
Efficient Discontinuous Galerkin methods with local time stepping for immersed boundary problems.
eXtended Discretization Methods (X-DMS 2015). Ferrara, Italy
Konferenzveröffentlichung, Bibliographie

Albert, C. ; Kromer, Johannes ; Robertson, A. M. ; Bothe, D. (2015)
Dynamic behaviour of buoyant high viscosity droplets rising in a quiescent liquid.
In: Journal of Fluid Mechanics, 778
Artikel, Bibliographie

Mariano, Artur ; Laarhoven, Thijs ; Bischof, Christian (2015)
Parallel (Probable) Lock-Free Hash Sieve: A Practical Sieving Algorithm for the SVP.
44th International Conference on Parallel Processing (ICPP 2015). Beijing, China (01.09.2015-04.09.2015)
doi: 10.1109/ICPP.2015.68
Konferenzveröffentlichung, Bibliographie

Perera, Delwin (2015)
Density functional theory calculations on tilt grain boundaries in graphene.
Technische Universität Darmstadt
Bachelorarbeit, Bibliographie

Meyer, Kai-Christian ; Gröting, Melanie ; Albe, Karsten (2015)
Octahedral tilt transitions in the relaxor ferroelectric Na1/2Bi1/2TiO3.
In: Journal of Solid State Chemistry, 227
doi: 10.1016/j.jssc.2015.03.023
Artikel, Bibliographie

Burger, Michael ; Bischof, Christian ; Schröppel, Christian ; Wackerfuß, Jens (2015)
Exploiting Structural Properties During Carbon Nanotube Simulation.
Konferenzveröffentlichung, Bibliographie

Burger, Michael ; Bischof, Christian ; Schröppel, Christian ; Wackerfuß, Jens (2015)
A Unified and Memory Efficient Framework for Simulating Mechanical Behavior of Carbon Nanotubes.
Proceedings of the International Conference on Computational Science. Reykjavik, Iceland
Konferenzveröffentlichung, Bibliographie

Jacobs, Grischa ; Weiland, Thomas ; Bischof, Christian (2015)
A Parallel Particle-In-Cell Code for Heterogenous Hardware.
Proceedings of the 20th Conference on the Computation of Electromagnetic Fields.
Konferenzveröffentlichung, Bibliographie

Rohrer, Jochen ; Moradabadi, Ashkan ; Albe, Karsten ; Kaghazchi, Payam (2015)
On the origin of anisotropic lithiation of silicon.
In: Journal of Power Sources, 293
doi: 10.1016/j.jpowsour.2015.05.057
Artikel, Bibliographie

Ngô, Bao-Nam Dinh ; Stukowski, Alexander ; Mameka, Nadiia ; Markmann, Jürgen ; Albe, Karsten ; Weissmüller, Jörg (2015)
Anomalous compliance and early yielding of nanoporous gold.
In: Acta Materialia, 93
doi: 10.1016/j.actamat.2015.04.021
Artikel, Bibliographie

Brink, Tobias ; Şopu, Daniel ; Albe, Karsten (2015)
Solid-state amorphization of Cu nanolayers embedded in aCu64Zr36glass.
In: Physical Review B, 91 (18)
doi: 10.1103/PhysRevB.91.184103
Artikel, Bibliographie

Klein, Benedikt ; Müller, Björn ; Kummer, Florian ; Oberlack, Martin (2015)
A segregated implicit high-order Discontinuous Galerkin solver for variable density flows at low Mach numbers.
European Workshop on High Order Nonlinear Numerical Methods for Evolutionary PDEs: Theory and Applications (HONOM-2015). Trento, Italy (16.03.2015-20.03.2015)
Konferenzveröffentlichung, Bibliographie

Müller, Björn ; Kummer, Florian ; Oberlack, Martin (2015)
Optimally convergent Discontinuous Galerkin methods for problems with immersed interfaces.
European Workshop on High Order Nonlinear Numerical Methods for Evolutionary PDEs: Theory and Applications (HONOM-2015). Trento, Italy
Konferenzveröffentlichung, Bibliographie

Sternel, Dörte Carla ; Iwainsky, Christian ; Opfer, Thomas ; Feith, Alexandra
Hrsg.: Iványi, P. ; Topping, B. H. V. (2015)
The Hessian Competence Centre for High Performance Computing: "Brainware" for Green IT.
Proceedings of the Fourth International Conference on Parallel, Distributed,Grid and Cloud Computing for Engineering. Kippen, UK
Konferenzveröffentlichung, Bibliographie

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2015)
Solubility of zirconium and silicon in molybdenum studied by first-principles calculations.
In: Scripta Materialia, 97
doi: 10.1016/j.scriptamat.2014.10.007
Artikel, Bibliographie

Linder, Nicklas (2015)
Numerical Simulation of Complex Wetting.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Flitz, Frank (2015)
Ein Konzept zur Simulation von Fluid-Struktur-Interaktion mit viskosen und akustischen Effekten.
Technische Universität Darmstadt
Dissertation, Bibliographie

Türk, Sebastian (2015)
Investigation of hybrid turbulence modeling techniques in the context of fluid-structure interaction.
Technische Universität Darmstadt
Dissertation, Bibliographie

Chen, Xingyuan ; Schäfer, Michael ; Bothe, Dieter (2015)
Numerical modeling and investigation of viscoelastic fluid-structure interaction applying an implicit partitioned coupling algorithm.
In: Journal of Fluids and Structures, 54
Artikel, Bibliographie

Kuenne, Guido ; Euler, Matthias ; Ketelheun, Anja ; Avdic, Amer ; Dreizler, Andreas ; Janicka, J. (2015)
A Numerical Study of the Flame Stabilization Mechanism Being Determined by Chemical Reaction Rates Submitted to Heat Transfer Processes.
In: Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics, 229 (5)
Artikel, Bibliographie

Hück, Alexander ; Willkomm, J. ; Bischof, Christian
Hrsg.: Mehl, Miriam ; Bischoff, Manfred ; Schäfer, Michael (2015)
Source Transformation for the Optimized Utilization of the Matlab Runtime System for Automatic Differentiation.
In: Recent Trends in Computational Engineering - CE2014
doi: 10.1007/978-3-319-22997-3_7
Buchkapitel, Bibliographie

Aghajari, Nima ; Schaefer, Michael (2015)
Efficient shape optimization for fluid-structure interaction problems.
In: Journal of Fluids and Structures, 57
Artikel, Bibliographie

Lück, Hannes (2015)
Simulation und Optimierung der Turbinenkühlung unter Berücksichtigung der thermischen Fluid-Struktur-Interaktion.
Technische Universität Darmstadt
Dissertation, Bibliographie

Klein, Benedikt (2015)
A high-order Discontinuous Galerkin solver for incompressible and low-Mach number flows.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Linder, Nicklas ; Criscione, Antonio ; Roisman, Ilia V. ; Marschall, Holger ; Tropea, Cameron (2015)
3D computation of an incipient motion of a sessile drop on a rigid surface with contact angle hysteresis.
In: Theoretical and Computational Fluid Dynamics, 29 (5-6)
Artikel, Bibliographie

Chen, Xingyuan ; Schäfer, Michael ; Bothe, Dieter
Hrsg.: Abdulle, Assyr ; Deparis, Simone ; Kressner, Daniel ; Nobile, Fabio ; Picasso, Marco (2015)
Numerical Modelling of Viscoelastic Fluid-Structure Interaction and Its Application for a Valveless Micropump.
Numerical Mathematics and Advanced Applications - ENUMATH 2013.
Konferenzveröffentlichung, Bibliographie

Weber, Nicolas ; Amend, Sandra C. ; Goesele, Michael (2015)
Guided Profiling for Auto-Tuning Array Layouts on GPUs.
6. International Workshop in Performance Modeling, Benchmarking and Simulation of High Performance Computer Systems.
Konferenzveröffentlichung, Bibliographie

Kneissl, S. ; Sternel, Dörte C. ; Schäfer, Michael
Hrsg.: Mehl, Miriam ; Bischoff, M. ; Schäfer, Michael (2015)
Parallel Algorithm for Solution-Adaptive Grid Movement in the Context of Fluid-Structure Interaction.
In: Recent Trends in Computational Engineering – CE2014
Buchkapitel, Bibliographie

Thiem, C. ; Schäfer, Michael
Hrsg.: Mehl, Miriam ; Bischoff, M. ; Schäfer, Michael (2015)
Dynamic Two-Way Parallelization of Non-Intrusive Methods for Uncertainty Quantification.
In: Recent Trends in Computational Engineering – CE2014
Buchkapitel, Bibliographie

Aghajari, Nima ; Schäfer, Michael
Hrsg.: Ivanyi, P. ; Topping, B. H. V. (2015)
Parallel Code Coupling for the Optimization of Fluid-Structure Interaction Problems.
In: Proceedings of the Fourth International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering
Buchkapitel, Bibliographie

Kondratyuk, A. ; Schäfer, Michael
Hrsg.: Onate, E. ; Papadrakakis, M. ; Schrefler, B. (2015)
A new very large eddy simulation model in the context of fluid-structure interaction.
In: Coupled Problems in Science and Engineering VI
Buchkapitel, Bibliographie

Kondratyuk, Anastasia ; Schäfer, Michael ; Jakirlić, Suad (2015)
Comparative assessment of grid-spacing-based filter width formulations for Very Large Eddy Simulation.
15th European Turbulence Conference (ETC15). Delft, The Netherlands (25.08.2015-28.08.2015)
Konferenzveröffentlichung, Bibliographie

2014

Türk, Sebastian (2014)
Investigation of hybrid turbulence modeling techniques in the context Fluid-Structure Interaction.
Technische Universität Darmstadt
Dissertation, Bibliographie

Chen, Xingyuan (2014)
Numerical Modeling of Fluid-Structure Interaction with Rheologically Complex Fluids.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Marschall, Holger ; Boden, Stephan ; Lehrenfeld, Christoph ; Falconi, Carlos J. D. ; Hampel, Uwe ; Reusken, Arnold ; Woerner, Martin ; Bothe, Dieter (2014)
Validation of interface capturing and tracking techniques with different surface tension treatments against a Taylor bubble benchmark problem.
In: Computers & Fluids, 102
Artikel, Bibliographie

Avdic, Amer ; Kuenne, G. ; Ketelheun, Anja ; Sadiki, A. ; Jakirlić, Suad ; Janicka, J. (2014)
High performance computing of the Darmstadt stratified burner by means of large eddy simulation and a joint ATF-FGM approach.
In: Computing and Visualization in Science, 16 (2)
Artikel, Bibliographie

Iwainsky, Christian ; Lehr, Jan-Patrick ; Bischof, Christian (2014)
Compiler Supported Sampling through Minimalistic Instrumentation.
Fifth International Workshop on Parallel Software Tools and Tool Infrastructures (PSTI 2014). Minneapolis, MN, USA (09.09.2014-12.09.2014)
doi: 10.1109/ICPPW.2014.33
Konferenzveröffentlichung, Bibliographie

Burger, Michael ; Bischof, Christian (2014)
Optimizing the Memory Access Performance of FASTEST's Sispol Routine.
World Congress on Computational Mechanics. Barcelona, Spain
Konferenzveröffentlichung, Bibliographie

Müller, Björn ; Kummer, Florian ; Oberlack, Martin (2014)
Higher order numerical simulations of complex inviscid fluids with immersed interfaces.
2nd International Conference on Numerical Methods in Multiphase Flows (ICNMMF-II).
Konferenzveröffentlichung, Bibliographie

Aschmoneit, Kai (2014)
Numerische Beschreibung technischer Verbrennungssysteme.
Technische Universität Darmstadt
Dissertation, Bibliographie

Flitz, Frank ; Schäfer, Michael
Hrsg.: Idelsohn, S. ; Papadrakakis, M. ; Schrefler, B. (2014)
Towards interaction of elastic structures with turbulence induced acoustics at low Mach numbers.
V International Conference on Computational Methods for Coupled Problems in Science and Engineering, Coupled Problems 2013. Barcelona (17.06.2013-19.06.2013)
Konferenzveröffentlichung, Bibliographie

Müller, Björn (2014)
Methods for higher order numerical simulations of complex inviscid fluids with immersed boundaries.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

He, C. ; Yildar, Esra ; Kuenne, G. ; Di Mare, F. ; Sadiki, A. ; Janicka, J. (2014)
LES of a spark ignition engine using artificial thickening and flamelet generated manifolds.
LES for Internal Combustion Engine Flows (LES4ICE conference). Rueil-Malmaison, France
Konferenzveröffentlichung, Bibliographie

Nishad, Kaushal ; Sadiki, A. (2014)
LES Modeling and Simulation of Spray Characteristics of Bio-butanol.
ILASS-Europe 2014. Bremen, Germany
Konferenzveröffentlichung, Bibliographie

Goryntsev, D. ; Nishad, Kaushal ; Sadiki, A. ; Janicka, J. (2014)
Application of LES for Analysis of Unsteady Effects on Combustion Processes and Misfires in DISI Engine.
In: Oil & Gas Science and Technology – Revue d’IFP Energies nouvelles, 69 (1)
doi: 10.2516/ogst/2013125
Artikel, Bibliographie

Ketelheun, Anja (2014)
Development of Tabulated Chemistry Methods for the Accurate Simulation of Turbulent Combustion Systems.
Technische Universität Darmstadt
Dissertation, Bibliographie

Avdic, Amer (2014)
Development and Application of Numerical Methods for the Simulation of Advanced Combustion Processes within Complex Devices.
Technische Universität Darmstadt
Dissertation, Bibliographie

Weber, Nicolas ; Goesele, Michael (2014)
Auto-Tuning Complex Array Layouts for GPUs.
Proceedings of Eurographics Symposium on Parallel Graphics and Visualization.
Konferenzveröffentlichung, Bibliographie

Türk, S. ; Spiegelberg, Henning ; Schäfer, Michael ; Tropea, Cameron ; Sternel, Dörte C.
Hrsg.: Onate, E. ; Oliver, J. ; Huerta, A. (2014)
Numerical investigation of an airfoil with self-adaptive camber.
In: 11th World Congress on Computational Mechanics (WCCM XI), 5th European Congress on computational Mechanics (ECCM V), 6th European Conference on Computational Fluid Dynamics
Buchkapitel, Bibliographie

Kneissl, S. ; Sternel, Dörte C. ; Schäfer, Michael
Hrsg.: Onate, E. ; Oliver, J. ; Huerta, A. (2014)
Solution-adaptive grid resolution for fluid-structure interaction.
In: 11th World Congress on Computational Mechanics (WCCM XI), 5th European Congress on computational Mechanics (ECCM V), 6th European Conference on Computational Fluid Dynamics
Buchkapitel, Bibliographie

Lück, Hannes ; Schäfer, Michael ; Schiffer, Heinz-Peter
Hrsg.: Onate, E. ; Oliver, J. ; Huerta, A. (2014)
Thermal fluid-structure interaction based optimization of secondary air flows in rotor stator cavities of aircraft engines.
In: 11th World Congress on Computational Mechanics (WCCM XI), 5th European Congress on computational Mechanics (ECCM V), 6th European Conference on Computational Fluid Dynamics
Buchkapitel, Bibliographie

Thiem, C. ; Schäfer, Michael
Hrsg.: Onate, E. ; Oliver, J. ; Huerta, A. (2014)
A hybrid uncertainty quantification method for robust optimization.
In: 11th World Congress on Computational Mechanics (WCCM XI), 5th European Congress on computational Mechanics (ECCM V), 6th European Conference on Computational Fluid Dynamics
Buchkapitel, Bibliographie

2013

Ketelheun, Anja ; Kuenne, Guido ; Janicka, J. (2013)
Heat Transfer Modeling in the Context of Large Eddy Simulation of Premixed Combustion with Tabulated Chemistry.
In: Flow, Turbulence and Combustion, 91 (4)
doi: 10.1007/s10494-013-9492-6
Artikel, Bibliographie

Türk, Sebastian ; Reimann, Thorsten ; Sternel, Dörte C. ; Schäfer, Michael
Hrsg.: Idelsohn, S. ; Papadrakakis, M. ; Schrefler, B. (2013)
On the performance of detached-eddy simulation in fluid-structure interaction problems.
V International Conference on Computational Methods for Coupled Problems in Science and Engineering, Coupled Problems 2013. Barcelona (17.06.2013-19.06.2013)
Konferenzveröffentlichung, Bibliographie

Nishad, Kaushal (2013)
Modeling and unsteady simulation of turbulent multi-phase flow including fuel injection in IC-engines.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Ghelfi, Matteo (2013)
Large Eddy Simulation in internal combustion Engine.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Kuenne, G. ; Aschmoneit, Kai ; Ketelheun, Anja ; Janicka, J. (2013)
Large Eddy Simulation of Swirl Stabilized Lean Premixed Combustion Using Structured and Unstructured Solvers.
SIAM International Conference on Numerical Combustion. San Antonio, USA
Konferenzveröffentlichung, Bibliographie

Avdic, Amer ; Kuenne, G. ; Ketelheun, Anja ; Sadiki, A. ; Janicka, J. (2013)
Studying the impact of shear onto the mixing processes of a turbulent stratified flame by means of Large Eddy Simulation.
SIAM International Conference on Numerical Combustion. San Antonio, USA
Konferenzveröffentlichung, Bibliographie

Kneissl, S. ; Sternel, D. C. ; Schäfer, M. ; Patangi, P. ; Sadiki, A. ; Janicka, J.
Hrsg.: Janicka, J. ; Sadiki, A. ; Schäfer, M. ; Heeger, C. (2013)
Integral Model for Simulating Gas Turbine Combustion Chambers.
In: Flow and Combustion in Advanced Gas Turbine Combustors
Buchkapitel, Bibliographie

Chen, Xingyuan ; Marschall, Holger ; Schäfer, Michael ; Bothe, Dieter (2013)
A comparison of stabilisation approaches for finite-volume simulation of viscoelastic fluid flow.
In: International Journal of Computational Fluid Dynamics, 27 (6-7)
Artikel, Bibliographie

Avdic, Amer ; Kuenne, G. ; Ketelheun, Anja ; Sadiki, A. ; Janicka, J. (2013)
Large Eddy Simulation of a Lean Stratified Flame Exposed to Different Shear Conditions in the Upstream Mixing Layer.
Proceedings of the European Combustion Meeting. Lund, Sweden
Konferenzveröffentlichung, Bibliographie

Janicka, J. ; Kühne, J. ; Kuenne, G. ; Ketelheun, Anja
Hrsg.: Janicka, J. ; Sadiki, A. ; Schäfer, M. ; Heeger, C. (2013)
Large Eddy Simulation of Combustion Systems at Gas Turbine Conditions.
In: Flow and Combustion in Advanced Gas Turbine Combustors - Fluid Mechanics and Its Application
Buchkapitel, Bibliographie

Linder, Nicklas ; Roisman, Ilia ; Marschall, Holger ; Tropea, Cameron (2013)
Numerical Simulation of Pinning Droplets.
International Conference on Liquid Atomization and Spray System, ILASS. Chania, Crete
Konferenzveröffentlichung, Bibliographie

Linder, Nicklas ; Roisman, Ilia ; Marschall, Holger ; Tropea, Cameron (2013)
A local Robin type Boundary Condition applied to the Phase Fraction to simulate Moving and Pinning Contact Lines.
8th OpenFOAM Workshop. Jeju, Korea
Konferenzveröffentlichung, Bibliographie