CRIS Reports

Linux based parallel computer / High performance computer Fritz

Related Research Areas:

• Performance Engineering
• Performance Tools
• Performance Models

Related Research Projects:

• Fracture across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics (FRASCAL)
• International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
• Der skalierbare Strömungsraum

Related Publications:

• Conrad M., Horn A., Sticht H.:
  Computational Analysis of Histamine Protonation Effects on H1R Binding
  In: Molecules 28 (2023), Article No.: 3774
  ISSN: 1420-3049
  DOI: 10.3390/molecules28093774
• Kropac E., Mölg T., Cullen NJ.:
  16-year WRF simulation for the Southern Alps of New Zealand
  (2023)
  DOI: 10.26050/WDCC/NZ-PROXY_16yrWRF
  URL: https://www.wdc-climate.de/ui/entry?acronym=NZ-PROXY_16yrWRF
• Kropac E., Mölg T., Cullen NJ.:
  A new, high-resolution climatological atmospheric dataset for southern New Zealand
  EGU General Assembly 2023 (Wien, 2023-04-23 - 2023-04-28)
  DOI: 10.5194/egusphere-egu23-14262
• Zanoni P., Steindl K., Sticht H., Oneda B., Joset P., Ivanovski I., Horn AH., Cabello EM., Laube J., Zweier M., Baumer A., Rauch A., Khan N.:
  The genetic landscape and clinical implication of pediatric Moyamoya angiopathy in an international cohort
  In: European Journal of Human Genetics (2023)
  ISSN: 1018-4813
  DOI: 10.1038/s41431-023-01320-0
• Weber F., Ries M., Bauer C., Wick C., Pfaller S.:
  On equilibrating non-periodic molecular dynamics samples for coupled particle-continuum simulations of amorphous polymers
  In: Forces in Mechanics 10 (2023), Article No.: 100159
  ISSN: 2666-3597
  DOI: 10.1016/j.finmec.2022.100159
  URL: https://nbn-resolving.org/urn:nbn:de:bvb:29-opus4-200639
• Deubler M., Weißenborn L., Leukel S., Horn A., Eichler J., Sticht H.:
  Computational Characterization of the Binding Properties of the HIV1-Neutralizing Antibody PG16 and Design of PG16-Derived CDRH3 Peptides
  In: Biology 12 (2023), Article No.: 824
  ISSN: 2079-7737
  DOI: 10.3390/biology12060824
• Calderón Reyes J., Ibrahim P., Gobbo D., Gervasio FL., Clark T.:
  General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor
  In: Journal of Chemical Information and Modeling 63 (2023), p. 3105-3117
  ISSN: 1549-9596
  DOI: 10.1021/acs.jcim.3c00208
• Pöhnl M., Trollmann M., Böckmann R.:
  Nonuniversal impact of cholesterol on membranes mobility, curvature sensing and elasticity
  In: Nature Communications 14 (2023), Article No.: 8038
  ISSN: 2041-1723
  DOI: 10.1038/s41467-023-43892-x
• Thönnes D., Rüde U.:
  Performance Modeling of Generated Stencil Kernels within the HyTeG Framework
  Platform for Advanced Scientific Computing (PASC) Conference (Basel, Switzerland, 2022-06-27 - 2022-06-29)
• Mergheim J., Breuning C., Burkhardt C., Hübner D., Köpf J., Herrnböck L., Yang Z., Körner C., Markl M., Steinmann P., Stingl M.:
  Additive manufacturing of cellular structures: Multiscale simulation and optimization
  In: Journal of Manufacturing Processes 95 (2023), p. 275-290
  ISSN: 1526-6125
  DOI: 10.1016/j.jmapro.2023.03.071
• Linck-Paulus L., Horn A., Matthies AO., Fischer S., Meister G., Sticht H., Kappelmann-Fenzl M., Boßerhoff AK.:
  A novel splice variant of Argonaut 2 affects microRNA target genes and cell viability of melanoma cells
  In: JOURNAL DER DEUTSCHEN DERMATOLOGISCHEN GESELLSCHAFT, HOBOKEN: 2022
• Kumar P., Steinmann P., Mergheim J.:
  A graded interphase enhanced phase-field approach for modeling fracture in polymer composites
  In: Forces in Mechanics 9 (2022), Article No.: 100135
  ISSN: 2666-3597
  DOI: 10.1016/j.finmec.2022.100135
• Kropac E., Mölg T., Teichert S.:
  The potential of coralline algae as SST proxy and for climate model evaluation: A New Zealand case study
  EGU General Assembly 2022 (Wien, 2022-05-23 - 2022-05-27)
  DOI: 10.5194/egusphere-egu22-6353
  URL: https://meetingorganizer.copernicus.org/EGU22/EGU22-6353.html
• Wittkämper H., Hock R., Weißer M., Dallmann J., Vogel C., Raman N., Tacardi N., Haumann M., Wasserscheid P., Hsieh TE., Maisel S., Moritz M., Wichmann C., Frisch J., Gorgoi M., Wilks RG., Bär M., Wu M., Spiecker E., Görling A., Unruh T., Steinrück HP., Papp C.:
  Isolated Rh atoms in dehydrogenation catalysis
  In: Scientific Reports 13 (2023), p. 4458-
  ISSN: 2045-2322
  DOI: 10.1038/s41598-023-31157-y
• Linck-Paulus L., Meißgeier T., Pieger K., Horn A., Matthies AO., Fischer S., Meister G., Sticht H., Kappelmann-Fenzl M., Boßerhoff AK.:
  A previously unknown Argonaute 2 variant positively modulates the viability of melanoma cells
  In: Cellular and Molecular Life Sciences 79 (2022), Article No.: 475
  ISSN: 1420-682X
  DOI: 10.1007/s00018-022-04496-8

Linux-basierter Parallelrechner / HPC-Cluster Alex

Related Research Areas:

• Performance Models
• Performance Engineering
• Performance Tools

Related Research Projects:

• Medical Image Analysis with Normative Machine Learning
• International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
• Der skalierbare Strömungsraum
• Fracture across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics (FRASCAL)

Related Publications:

• Conrad M., Horn A., Sticht H.:
  Computational Analysis of Histamine Protonation Effects on H1R Binding
  In: Molecules 28 (2023), Article No.: 3774
  ISSN: 1420-3049
  DOI: 10.3390/molecules28093774
• Wagner F., Thies M., Maul N., Pfaff L., Aust O., Pechmann S., Syben C., Maier A.:
  Geometric Constraints Enable Self-Supervised Sinogram Inpainting in Sparse-View Tomography
  17th International Meeting on Fully Three-Dimensional Image Reconstruction in Radiology and Nuclear Medicine (Fully3D) (Stony Brook University, NY, USA, 2023-07-16 - 2023-07-21)
  DOI: 10.48550/arXiv.2302.06436
  URL: https://arxiv.org/pdf/2302.06436.pdf
• Zhang W., Basaran B., Meng Q., Baugh M., Stelter J., Lung P., Patel U., Bai W., Karampinos D., Kainz B.:
  MoCoSR: Respiratory Motion Correction and Super-Resolution for 3D Abdominal MRI
  26th International Conference on Medical Image Computing and Computer-Assisted Intervention, MICCAI 2023 (Vancouver, BC, 2023-10-08 - 2023-10-12)
  In: Hayit Greenspan, Anant Madabhushi, Parvin Mousavi, Septimiu Salcudean, James Duncan, Tanveer Syeda-Mahmood, Russell Taylor (ed.): Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2023
  DOI: 10.1007/978-3-031-43999-5_12
• Thies M., Wagner F., Maul N., Pfaff L., Schneider LS., Syben C., Maier A.:
  Optimizing CT Scan Geometries With and Without Gradients
  17th International Meeting on Fully Three-Dimensional Image Reconstruction in Radiology and Nuclear Medicine (Fully3D) (Stony Brook University, New York, 2023-07-16 - 2023-07-21)
  Open Access: https://arxiv.org/abs/2302.06251
• Beudert M., Hahn L., Horn A., Hauptstein N., Sticht H., Meinel L., Luxenhofer R., Gutmann M., Luehmann T.:
  Merging bioresponsive release of insulin-like growth factor I with 3D printable thermogelling hydrogels
  In: Journal of Controlled Release 347 (2022), p. 115-126
  ISSN: 0168-3659
  DOI: 10.1016/j.jconrel.2022.04.028
• Cechnicka S., Ball J., Reynaud H., Arthurs C., Roufosse C., Kainz B.:
  Realistic Data Enrichment for Robust Image Segmentation in Histopathology
  5th MICCAI Workshop on Domain Adaptation and Representation Transfer, DART 2023 (Vancouver, BC, CAN, 2023-10-12 - 2023-10-12)
  In: Lisa Koch, M. Jorge Cardoso, Enzo Ferrante, Konstantinos Kamnitsas, Mobarakol Islam, Meirui Jiang, Nicola Rieke, Sotirios A. Tsaftaris, Dong Yang (ed.): Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2024
  DOI: 10.1007/978-3-031-45857-6_7
• Bachhuber S., Weber D., Weygers I., Seel T.:
  RNN-based Observability Analysis for Magnetometer-Free Sparse Inertial Motion Tracking
  25th International Conference on Information Fusion, FUSION 2022 (Linkoping, 2022-07-04 - 2022-07-07)
  In: 2022 25th International Conference on Information Fusion, FUSION 2022 2022
  DOI: 10.23919/FUSION49751.2022.9841375
• Deubler M., Weißenborn L., Leukel S., Horn A., Eichler J., Sticht H.:
  Computational Characterization of the Binding Properties of the HIV1-Neutralizing Antibody PG16 and Design of PG16-Derived CDRH3 Peptides
  In: Biology 12 (2023), Article No.: 824
  ISSN: 2079-7737
  DOI: 10.3390/biology12060824
• Calderón Reyes J., Ibrahim P., Gobbo D., Gervasio FL., Clark T.:
  General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor
  In: Journal of Chemical Information and Modeling 63 (2023), p. 3105-3117
  ISSN: 1549-9596
  DOI: 10.1021/acs.jcim.3c00208
• Thies M., Wagner F., Maul N., Folle L., Meier M., Rohleder M., Schneider LS., Pfaff L., Gu M., Utz J., Denzinger F., Manhart M., Maier A.:
  Gradient-based geometry learning for fan-beam CT reconstruction
  In: Physics in Medicine and Biology 68 (2023), Article No.: 205004
  ISSN: 0031-9155
  DOI: 10.1088/1361-6560/acf90e
  URL: https://iopscience.iop.org/article/10.1088/1361-6560/acf90e
• Folle L., Tkotz K., Gadjimuradov F., Kapsner L., Fabian M., Bickelhaupt S., Simon D., Kleyer A., Krönke G., Zaiß M., Nagel AM., Maier A.:
  Towards Super-resolution CEST MRI for Visualization of Small Structures
  In: Klaus Maier-Hein, Thomas M. Deserno, Heinz Handels, Andreas Maier, Christoph Palm, ThomasTolxdorff (ed.): Bildverarbeitung für die Medizin 2022, Wiesbaden: Springer Vieweg, 2022, p. 210-215 (Proceedings, German Workshop on Medical Image Computing, Heidelberg, June 26–28, 2022)
  ISBN: 978-3-658-36932-3
  DOI: 10.1007/978-3-658-36932-3_45
• Pöhnl M., Trollmann M., Böckmann R.:
  Nonuniversal impact of cholesterol on membranes mobility, curvature sensing and elasticity
  In: Nature Communications 14 (2023), Article No.: 8038
  ISSN: 2041-1723
  DOI: 10.1038/s41467-023-43892-x
• Bachhuber S., Weygers I., Seel T.:
  Neural ODEs for Data-driven Automatic Self-Design of Finite-time Output Feedback Control for Unknown Nonlinear Dynamics
  In: IEEE Control Systems Letters (2023), p. 1-1
  ISSN: 2475-1456
  DOI: 10.1109/LCSYS.2023.3293277
• Trollmann M., Böckmann R.:
  Characterization of a lipid nanoparticle for mRNA delivery using molecular dynamics
  In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, NEW YORK: 2021
• Trollmann M., Böckmann R.:
  mRNA lipid nanoparticle phase transition
  In: Biophysical Journal (2022)
  ISSN: 0006-3495
  DOI: 10.1016/j.bpj.2022.08.037
• Angersbach R., Kuckuk S., Köstler H.:
  Generating Coupling Interfaces for Multiphysics Simulations with ExaStencils and waLBerla
  International Parallel and Distributed Processing Symposium (IPDPS) (St. Petersburg, Florida USA, 2023-05-15 - 2023-05-19)
  In: 2023 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW), Los Alamitos, CA, USA: 2023
  DOI: 10.1109/IPDPSW59300.2023.00112
  URL: https://ieeexplore.ieee.org/document/10196550
• Linck-Paulus L., Horn A., Matthies AO., Fischer S., Meister G., Sticht H., Kappelmann-Fenzl M., Boßerhoff AK.:
  A novel splice variant of Argonaut 2 affects microRNA target genes and cell viability of melanoma cells
  In: JOURNAL DER DEUTSCHEN DERMATOLOGISCHEN GESELLSCHAFT, HOBOKEN: 2022
• Reynaud H., Qiao M., Dombrowski M., Day T., Razavi R., Gomez A., Leeson P., Kainz B.:
  Feature-Conditioned Cascaded Video Diffusion Models for Precise Echocardiogram Synthesis
  26th International Conference on Medical Image Computing and Computer-Assisted Intervention, MICCAI 2023 (Vancouver, BC, 2023-10-08 - 2023-10-12)
  In: Hayit Greenspan, Hayit Greenspan, Anant Madabhushi, Parvin Mousavi, Septimiu Salcudean, James Duncan, Tanveer Syeda-Mahmood, Russell Taylor (ed.): Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2023
  DOI: 10.1007/978-3-031-43999-5_14
• Linck-Paulus L., Meißgeier T., Pieger K., Horn A., Matthies AO., Fischer S., Meister G., Sticht H., Kappelmann-Fenzl M., Boßerhoff AK.:
  A previously unknown Argonaute 2 variant positively modulates the viability of melanoma cells
  In: Cellular and Molecular Life Sciences 79 (2022), Article No.: 475
  ISSN: 1420-682X
  DOI: 10.1007/s00018-022-04496-8
• Baugh M., Tan J., Müller JP., Dombrowski M., Batten J., Kainz B.:
  Many Tasks Make Light Work: Learning to Localise Medical Anomalies from Multiple Synthetic Tasks
  26th International Conference on Medical Image Computing and Computer-Assisted Intervention, MICCAI 2023 (Vancouver, BC, CAN, 2023-10-08 - 2023-10-12)
  In: Hayit Greenspan, Hayit Greenspan, Anant Madabhushi, Parvin Mousavi, Septimiu Salcudean, James Duncan, Tanveer Syeda-Mahmood, Russell Taylor (ed.): Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2023
  DOI: 10.1007/978-3-031-43907-0_16

Linux based HPC compute nodes with large main memory / High performance computer TinyFat

Related Research Projects:

• International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)

Related Publications:

• Ortiz RA., Menke H., Misjak F., Mantadakis DT., Fuersich K., Schierle E., Logvenov G., Kaiser U., Keimer B., Hansmann P., Benckiser E.:
  Superlattice approach to doping infinite-layer nickelates
  In: Physical Review B 104 (2021)
  ISSN: 0163-1829
  DOI: 10.1103/PhysRevB.104.165137
• Mansuroglu R., Eckstein T., Nützel L., Wilkinson S., Hartmann M.:
  Variational Hamiltonian simulation for translational invariant systems via classical pre-processing
  In: Quantum Science and Technology 8 (2023), Article No.: 025006
  ISSN: 2058-9565
  DOI: 10.1088/2058-9565/acb1d0

Linux based parallel computer / High performance computer Meggie

Related Research Areas:

• Performance Models
• Hardware-efficient building blocks for sparse linear algebra and stencil solvers
• A3 Multiscale Modeling and Simulation
• Performance Engineering
• Performance Tools

Related Research Projects:

• International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
• Process-Oriented Performance Engineering Service Infrastructure for Scientific Software at German HPC Centers
• Large Scale Simulations on Carbon Allotropes (C01)
• ESSEX - Equipping Sparse Solvers for Exascale
• Cooperative Action of SNARE Peptides in Fusion
• Fractures across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics/ Skalenübergreifende Bruchvorgänge: Integration von Mechanik, Materialwissenschaften, Mathematik, Chemie und Physik
• Equipping Sparse Solvers for Exascale II (ESSEX-II)
• ExaStencils - Advanced Stencil-Code Engineering
• Detection and Attribution of climate change for the mountain cryosphere: Advancing to the process-level
• Dispersion Effects on Reactivity and Chemo-, Regio- and Stereoselectivity in Organocatalysed Domino Reactions: A Joint Experimental and Theoretical Study
• TERRA-NEO - Integrated Co-Design of an Exascale Earth Mantle Modeling Framework
• GRK 1962: Dynamische Wechselwirkungen an Biologischen Membranen – von Einzelmolekülen zum Gewebe
• EXASTEEL II - Bridging Scales for Multiphase Steels
• Plastic deformation, crack nucleation and fracture in lightweight intermetallic composite materials
• Selbstadaption für zeitschrittbasierte Simulationstechniken auf heterogenen HPC-Systemen
• Quantenchemische Untersuchungen zu Bildung, Struktur, Energie und elektronischen Eigenschaften von Carbinen, Fullerenen und Graphenen (C02)
• Energy Oriented Center of Excellence: toward exascale for energy (Performance evaluation, modelling and optimization)
• Metaprogrammierung für Beschleunigerarchitekturen

Related Publications:

• Boonsawat P., Horn AHC., Steindl K., Baumer A., Joset P., Kraemer D., Bahr A., Ivanovski I., Cabello EM., Papik M., Zweier M., Oneda B., Sirleto P., Burkhardt T., Sticht H., Rauch A.:
  Assessing clinical utility of preconception expanded carrier screening regarding residual risk for neurodevelopmental disorders
  In: npj Genomic Medicine 7 (2022), Article No.: 45
  ISSN: 2056-7944
  DOI: 10.1038/s41525-022-00316-x
• Steiner C., Fromm L., Gebhardt J., LIU Y., Heidenreich A., Hammer N., Görling A., Kivala M., Maier S.:
  Host guest chemistry and supramolecular doping in triphenylamine-based covalent frameworks on Au(111)
  In: Nanoscale 13 (2021), p. 9798-9807
  ISSN: 2040-3364
  DOI: 10.1039/d0nr09140e
• Falk S., Kniesburges S., Schoder S., Jakubaß B., Maurerlehner P., Echternach M., Kaltenbacher M., Döllinger M.:
  3D-FV-FE Aeroacoustic Larynx Model for Investigation of Functional Based Voice Disorders
  In: Frontiers in Physiology 12 (2021), Article No.: 616985
  ISSN: 1664-042X
  DOI: 10.3389/fphys.2021.616985
• Becker S., Nusser K., Oswald M.:
  Aero-Vibro-Acoustic Wind Noise-Simulation Based on the Flow around a Car
  In: SAE Technical Papers (2016)
  ISSN: 0148-7191
  DOI: 10.4271/2016-01-1804
• Schmitt J., Kuckuk S., Köstler H.:
  EvoStencils: a grammar-based genetic programming approach for constructing efficient geometric multigrid methods
  In: Genetic Programming and Evolvable Machines (2021)
  ISSN: 1389-2576
  DOI: 10.1007/s10710-021-09412-w
  URL: http://link.springer.com/article/10.1007/s10710-021-09412-w
• Patel T., Wagenhäuser A., Eibel C., Hönig T., Zeiser T., Tiwari D.:
  What does Power Consumption Behavior of HPC Jobs Reveal?: Demystifying, Quantifying, and Predicting Power Consumption Characteristics
  34th IEEE International Parallel and Distributed Processing Symposium, IPDPS 2020 (New Orleans, LA, 2020-05-18 - 2020-05-22)
  In: Proceedings - 2020 IEEE 34th International Parallel and Distributed Processing Symposium, IPDPS 2020 2020
  DOI: 10.1109/IPDPS47924.2020.00087
• Taccardi N., Grabau M., Debuschewitz J., Distaso M., Brandl M., Hock R., Maier F., Papp C., Erhard J., Neiß C., Peukert W., Görling A., Steinrück HP., Wasserscheid P.:
  Gallium-rich Pd-Ga phases as supported liquid metal catalysts
  In: Nature chemistry 9 (2017), p. 862-867
  ISSN: 1755-4349
  DOI: 10.1038/nchem.2822
• Kettner M., Maisel S., Stumm C., Schwarz M., Schuschke C., Görling A., Libuda J.:
  Pd-Ga model SCALMS: Characterization and stability of Pd single atom sites
  In: Journal of Catalysis 369 (2019), p. 33-46
  ISSN: 0021-9517
  DOI: 10.1016/j.jcat.2018.10.027
• Platzer K., Sticht H., Bupp C., Ganapathi M., Pereira EM., Le Guyader G., Bilan F., Henderson LB., Lemke JR., Taschenberger H., Brose N., Abou Jamra R., Wojcik SM.:
  De Novo Missense Variants in SLC32A1 Cause a Developmental and Epileptic Encephalopathy Due to Impaired GABAergic Neurotransmission
  In: Annals of Neurology (2022)
  ISSN: 0364-5134
  DOI: 10.1002/ana.26485
• Wittkämper H., Maisel S., Wu M., Frisch J., Wilks RG., Grabau M., Spiecker E., Bär M., Görling A., Steinrück HP., Papp C.:
  Oxidation induced restructuring of Rh-Ga SCALMS model catalyst systems
  In: Journal of Chemical Physics 153 (2020), p. 104702-
  ISSN: 0021-9606
  DOI: 10.1063/5.0021647
• Conrad M., Söldner C., Miao Y., Sticht H.:
  Agonist binding and g protein coupling in histamine h2 receptor: A molecular dynamics study
  In: International Journal of Molecular Sciences 21 (2020), p. 1-18
  ISSN: 1422-0067
  DOI: 10.3390/ijms21186693
• Sadeghi H., Döllinger M., Kaltenbacher M., Kniesburges S.:
  Aerodynamic impact of the ventricular folds in computational larynx models
  In: Journal of the Acoustical Society of America 145 (2019), p. 2376-2387
  ISSN: 0001-4966
  DOI: 10.1121/1.5098775
• Schuschke C., Fromm L., Träg J., Stumm C., Hohner C., Eschenbacher R., Grau S., Zahn D., Görling A., Bauer T., Libuda J.:
  A Molecular View of the Ionic Liquid Catalyst Interface of SCILLs: Coverage-Dependent Adsorption Motifs of [C4C1Pyr][NTf2] on Pd Single Crystals and Nanoparticles
  In: Journal of Physical Chemistry C (2021)
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.1c02131
• Namakchian M., Kaßler K., Sticht H., Hensel M., Deiwick J.:
  Structure-based functional analysis of effector protein SifA in living cells reveals motifs important for Salmonella intracellular proliferation
  In: International Journal of Medical Microbiology 308 (2018), p. 84-96
  ISSN: 1438-4221
  DOI: 10.1016/j.ijmm.2017.09.004
• Höring C., Conrad M., Söldner C., Wang J., Sticht H., Strasser A., Miao Y.:
  Specific engineered G protein coupling to histamine receptors revealed from cellular assay experiments and accelerated molecular dynamics simulations
  In: International Journal of Molecular Sciences 22 (2021), Article No.: 10047
  ISSN: 1422-0067
  DOI: 10.3390/ijms221810047
• Duchstein P., Ectors P., Zahn D.:
  Molecular simulations of crystal growth: From understanding to tailoring
  In: Advances in Inorganic Chemistry 73 (2019), p. 507-529
  ISSN: 0898-8838
  DOI: 10.1016/bs.adioch.2018.11.004
• Werner L., Rettinger C., Rüde U.:
  Coupling fully resolved light particles with the lattice Boltzmann method on adaptively refined grids
  In: International Journal For Numerical Methods in Fluids (2021)
  ISSN: 0271-2091
  DOI: 10.1002/fld.5034
• Trushin E., Fromm L., Görling A.:
  Assessment of the exact-exchange-only Kohn-Sham method for the calculation of band structures for transition metal oxide and metal halide perovskites
  In: Physical Review B 100 (2019)
  ISSN: 0163-1829
  DOI: 10.1103/PhysRevB.100.075205
• Sansotta S., Zahn D.:
  Solvation structure and dynamics of Ag+ in aqueous ammonia solutions: A molecular simulation study
  In: Journal of Chemical Physics 147 (2017), Article No.: 114506
  ISSN: 0021-9606
  DOI: 10.1063/1.5003654
• Sadeghi H., Kniesburges S., Falk S., Kaltenbacher M., Schützenberger A., Döllinger M.:
  Towards a clinically applicable computational larynx model
  In: Applied Sciences 9 (2019), Article No.: 2288
  ISSN: 2076-3417
  DOI: 10.3390/app9112288
• Kirsch S., Böckmann R.:
  Coupling of Membrane Nanodomain Formation and Enhanced Electroporation near Phase Transition
  In: Biophysical Journal (2019)
  ISSN: 0006-3495
  DOI: 10.1016/j.bpj.2019.04.024
• Raman N., Maisel S., Grabau M., Taccardi N., Debuschewitz J., Wolf M., Wittkämper H., Bauer T., Wu M., Haumann M., Papp C., Görling A., Spiecker E., Libuda J., Steinrück HP., Wasserscheid P.:
  Highly Effective Propane Dehydrogenation Using Ga-Rh Supported Catalytically Active Liquid Metal Solutions
  In: ACS Catalysis (2019), p. 9499-9507
  ISSN: 2155-5435
  DOI: 10.1021/acscatal.9b02459
• Wittkämper H., Hock R., Weißer M., Dallmann J., Vogel C., Raman N., Tacardi N., Haumann M., Wasserscheid P., Hsieh TE., Maisel S., Moritz M., Wichmann C., Frisch J., Gorgoi M., Wilks RG., Bär M., Wu M., Spiecker E., Görling A., Unruh T., Steinrück HP., Papp C.:
  Isolated Rh atoms in dehydrogenation catalysis
  In: Scientific Reports 13 (2023), p. 4458-
  ISSN: 2045-2322
  DOI: 10.1038/s41598-023-31157-y
• Bauer T., Maisel S., Blaumeiser D., Vecchietti J., Taccardi N., Wasserscheid P., Bonivardi A., Görling A., Libuda J.:
  Operando DRIFTS and DFT Study of Propane Dehydrogenation over Solid- and Liquid-Supported GaxPty Catalysts
  In: ACS Catalysis 9 (2019), p. 2842-2853
  ISSN: 2155-5435
  DOI: 10.1021/acscatal.8b04578
• Söldner C., Horn A., Sticht H.:
  A Metadynamics-Based Protocol for the Determination of GPCR-Ligand Binding Modes
  In: International Journal of Molecular Sciences 20 (2019)
  ISSN: 1422-0067
  DOI: 10.3390/ijms20081970
• Pröschel M., Kraner M., Horn A., Schäfer L., Sonnewald U., Sticht H.:
  Probing the potential of CnaB-type domains for the design of tag/catcher systems
  In: PLoS ONE 12 (2017)
  ISSN: 1932-6203
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• Rohracker M., Kumar P., Mergheim J.:
  A comparative assessment of different adaptive spatial refinement strategies in phase-field fracture models for brittle fracture
  In: Forces in Mechanics 10 (2023), p. 100157
  ISSN: 2666-3597
  DOI: 10.1016/j.finmec.2022.100157
  URL: https://www.sciencedirect.com/science/article/pii/S2666359722000853

Linux based throughput computer / High performance computer Woody

Related Research Areas:

• A3 Multiscale Modeling and Simulation

Related Research Projects:

• International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
• Climate sensitivity of ice shelves on the western Antarctic Peninsula
• Video-based Re-Identification for Animals

Related Publications:

• Kleinert T., Grimm V., Schmidt M.:
  Outer Approximation for Global Optimization of Mixed-Integer Quadratic Bilevel Problems
  In: Mathematical Programming (2021)
  ISSN: 0025-5610
  DOI: 10.1007/s10107-020-01601-2
• Gambietz M., Nitschke M., Miehling J., Koelewijn A.:
  What should a metabolic energy model look like? Sensitivity of metabolic energy model parameters during gait
  9th World Congress of Biomechanics 2022 Taipei (Taipei, 2022-07-10 - 2022-07-14)
• Reinhard PG., Dinh PM., Dundas D., Suraud E., Vincendon M.:
  On the stability of hole states in molecules and clusters
  In: European Physical Journal - Special Topics (2022)
  ISSN: 1951-6355
  DOI: 10.1140/epjs/s11734-022-00676-6
• Gamler JT., Leonardi A., Sang X., Koczkur KM., Unocic RR., Engel M., Skrabalak SE.:
  Effect of lattice mismatch and shell thickness on strain in core@shell nanocrystals
  In: Nanoscale Advances (2020)
  ISSN: 2516-0230
  DOI: 10.1039/D0NA00061B
• Gamler JT., Leonardi A., Ashberry HM., Daanen NN., Losovyj Y., Unocic RR., Engel M., Skrabalak SE.:
  Achieving Highly Durable Random Alloy Nanocatalysts through Intermetallic Cores
  In: ACS nano 13 (2019), p. 4008-4017
  ISSN: 1936-0851
  DOI: 10.1021/acsnano.8b08007
• Hemauer F., Bauer U., Fromm L., Weiß C., Leng A., Bachmann P., Düll F., Steinhauer J., Schwaab V., Grzonka R., Hirsch A., Görling A., Steinrück HP., Papp C.:
  Surface Chemistry of the Molecular Solar Thermal Energy Storage System 2,3-Dicyano-Norbornadiene/Quadricyclane on Ni(111)
  In: ChemPhysChem (2022)
  ISSN: 1439-4235
  DOI: 10.1002/cphc.202200199
• Heraud J., Vincendon M., Reinhard PG., Dinh PM., Suraud E.:
  Emission and collisional correlation in far-off equilibrium quantum systems
  In: European Physical Journal D 75 (2021), Article No.: 121
  ISSN: 1434-6060
  DOI: 10.1140/epjd/s10053-021-00132-5
• Yang Z., Huber F., Krapf A., Merle B., Markl M., Schmidt M., Körner C.:
  Revealing bulk metallic glass crystallization kinetics during laser powder bed fusion by a combination of experimental and numerical methods
  In: Journal of Non-Crystalline Solids 619 (2023), Article No.: 122532
  ISSN: 0022-3093
  DOI: 10.1016/j.jnoncrysol.2023.122532
• Yang Z., Markl M., Körner C.:
  Comprehensive numerical investigation of laser powder bed fusion process conditions for bulk metallic glasses
  In: Additive Manufacturing 81 (2024), Article No.: 104026
  ISSN: 2214-7810
  DOI: 10.1016/j.addma.2024.104026
• Wang J., Mbah Chrameh F., Przybilla T., Apeleo Zubiri B., Spiecker E., Engel M., Vogel N.:
  Magic number colloidal clusters as minimum free energy structures
  In: Nature Communications 9 (2018), Article No.: 5259
  ISSN: 2041-1723
  DOI: 10.1038/s41467-018-07600-4
• Reinhard PG., Nazarewicz W.:
  Information content of the differences in the charge radii of mirror nuclei
  In: Physical Review C - Nuclear Physics 105 (2022), Article No.: L021301
  ISSN: 0556-2813
  DOI: 10.1103/PhysRevC.105.L021301
• Reinhard PG., Suraud E.:
  Self-interaction-correction and electron removal energies
  In: Theoretical Chemistry Accounts 140 (2021)
  ISSN: 1432-881X
  DOI: 10.1007/s00214-021-02753-w
• Freiberger M., Minameyer M., Solymosi I., Frühwald S., Krug M., Xu Y., Hirsch A., Clark T., Guldi DM., von Delius M., Amsharov K., Görling A., Perez-Ojeda Rodriguez ME., Drewello T.:
  Two Rings Around One Ball: Stability and Charge Localization of [1 : 1] and [2 : 1] Complex Ions of [10]CPP and C60/70[*]
  In: Chemistry - A European Journal 29 (2022), Article No.: e202203734
  ISSN: 0947-6539
  DOI: 10.1002/chem.202203734
• Dinh PM., Lacombe L., Reinhard PG., Suraud E., Vincendon M.:
  On the inclusion of dissipation on top of mean-field approaches
  In: European Physical Journal B 91 (2018), Article No.: 246
  ISSN: 1434-6028
  DOI: 10.1140/epjb/e2018-90147-0
• Mansuroglu R., Eckstein T., Nützel L., Wilkinson S., Hartmann M.:
  Variational Hamiltonian simulation for translational invariant systems via classical pre-processing
  In: Quantum Science and Technology 8 (2023), Article No.: 025006
  ISSN: 2058-9565
  DOI: 10.1088/2058-9565/acb1d0
• Nitschke M., Luckfiel T., Schlarb H., Dorschky E., Koelewijn A.:
  Prediction of the effect of midsole stiffness and energy return using trajectory optimisation
  15th biennial Footwear Biomechanics Symposium (Online, 2021-07-21 - 2021-07-23)
  In: Footwear Science 2021
  DOI: 10.1080/19424280.2021.1917684
  URL: https://www.mad.tf.fau.de/files/2023/05/FBS_2021_SoftvsEnergy_Submission_AOM_Declaration.pdf
• Reinhard PG., Roca-Maza X., Nazarewicz W.:
  Combined Theoretical Analysis of the Parity-Violating Asymmetry for Ca 48 and Pb 208
  In: Physical Review Letters 129 (2022), Article No.: 232501
  ISSN: 0031-9007
  DOI: 10.1103/PhysRevLett.129.232501
• Fusek L., Kastenmeier M., Franz E., Fromm L., Görling A., Brummel O., Libuda J.:
  Anchoring of porphyrins on atomically defined cobalt oxide: In-situ infrared spectroscopy at the electrified solid/liquid interface
  In: Surface Science 718 (2022), Article No.: 122013
  ISSN: 0039-6028
  DOI: 10.1016/j.susc.2021.122013
• Higgoda U., Hellmann R., Koller TM., Fröba AP.:
  Self-diffusion coefficient and viscosity of methane and carbon dioxide via molecular dynamics simulations based on new ab initio-derived force fields
  In: Fluid Phase Equilibria 481 (2019), p. 15-27
  ISSN: 0378-3812
  DOI: 10.1016/j.fluid.2018.10.011
• Higgoda U., Hewa Kankanamge CJK., Hellmann R., Koller TM., Fröba AP.:
  Fick diffusion coefficients of binary fluid mixtures consisting of methane, carbon dioxide, and propane via molecular dynamics simulations based on simplified pair-specific ab initio-derived force fields
  In: Fluid Phase Equilibria 502 (2019), Article No.: 112257
  ISSN: 0378-3812
  DOI: 10.1016/j.fluid.2019.112257
• Wang C., Nitschke M., Stefanyshyn D., Wannop JW., Luckfiel T., Schlarb H., Koelewijn A.:
  Prediction of the effect of stack height on running biomechanics using optimal control simulation
  Footwear Biomechanics Symposium (FBS) 2023 (Osaka, Japan, 2023-07-26 - 2023-07-28)
  In: Footwear Science 2023
  DOI: 10.1080/19424280.2023.2199295
• Higgoda U., Hellmann R., Koller TM., Fröba AP.:
  Enhancement of the predictive power of molecular dynamics simulations for the determination of self-diffusion coefficient and viscosity demonstrated for propane
  In: Fluid Phase Equilibria 496 (2019), p. 69-79
  ISSN: 0378-3812
  DOI: 10.1016/j.fluid.2019.05.019
• Minameyer M., Xu Y., Frühwald S., Görling A., von Delius M., Drewello T.:
  Investigation of Cycloparaphenylenes (CPPs) and their Noncovalent Ring-in-Ring and Fullerene-in-Ring Complexes by (Matrix-Assisted) Laser Desorption/Ionization and Density Functional Theory
  In: Chemistry - A European Journal (2020)
  ISSN: 0947-6539
  DOI: 10.1002/chem.202001503
• Mai Dinh P., Vincendon M., Heraud J., Suraud E., Reinhard PG.:
  Far Off Equilibrium Dynamics in Clusters and Molecules
  In: Frontiers in Physics 8 (2020), Article No.: 27
  ISSN: 2296-424X
  DOI: 10.3389/fphy.2020.00027
• Nitschke M., Mayer M., Dorschky E., Koelewijn A.:
  How many sensors are enough? Trajectory optimization using sparse inertial sensor sets
  9th World Congress of Biomechanics 2022 Taipei (Taipei, 2022-07-10 - 2022-07-14)
  URL: https://www.youtube.com/watch?v=TznVCgK4DF0
• Gasparini N., Camargo FV., Frühwald S., Nagahara T., Classen A., Roland S., Wadsworth A., Gregoriou VG., Chochos CL., Neher D., Salvador M., Baran D., McCulloch I., Görling A., Lüer L., Cerullo G., Brabec C.:
  Adjusting the energy of interfacial states in organic photovoltaics for maximum efficiency
  In: Nature Communications 12 (2021), Article No.: 1772
  ISSN: 2041-1723
  DOI: 10.1038/s41467-021-22032-3
• Leonardi A., Engel M.:
  Particle Shape Control via Etching of Core@Shell Nanocrystals
  In: ACS nano 12 (2018), p. 9186-9195
  ISSN: 1936-0851
  DOI: 10.1021/acsnano.8b03759
• Bommineni PK., Varela-Rosales NR., Klement M., Engel M.:
  Complex Crystals from Size-Disperse Spheres
  In: Physical Review Letters 122 (2019)
  ISSN: 0031-9007
  DOI: 10.1103/PhysRevLett.122.128005
• Grau B., Bönisch S., Neuhauser A., Hampel F., Görling A., Tsogoeva S.:
  Facile Access to Challenging ortho-Terphenyls via Merging Two Multi-Step Domino Reactions in One-Pot: A Joint Experimental/Theoretical Study
  In: ChemCatChem (2019)
  ISSN: 1867-3880
  DOI: 10.1002/cctc.201900746
• Eschenbacher R., Xu T., Franz E., Löw R., Moje T., Fromm L., Görling A., Brummel O., Herges R., Libuda J.:
  Triggering the energy release in molecular solar thermal systems: Norbornadiene-functionalized trioxatriangulen on Au(111)
  In: Nano Energy 95 (2022), Article No.: 107007
  ISSN: 2211-2855
  DOI: 10.1016/j.nanoen.2022.107007
• Vincendon M., Reinhard PG., Suraud E.:
  The impact of dissipation on plasmonic versus non-collective excitation
  In: Physics of Plasmas 25 (2018), Article No.: 031905
  ISSN: 1070-664X
  DOI: 10.1063/1.5018404
• Yang Z., Markl M., Körner C.:
  Predictive simulation of bulk metallic glass crystallization during laser powder bed fusion
  In: Additive Manufacturing 59 (2022), Article No.: 103121
  ISSN: 2214-7810
  DOI: 10.1016/j.addma.2022.103121
• Wang J., Mbah Chrameh F., Przybilla T., Englisch S., Spiecker E., Engel M., Vogel N.:
  Free Energy Landscape of Colloidal Clusters in Spherical Confinement
  In: Acs Nano (2019)
  ISSN: 1936-0851
  DOI: 10.1021/acsnano.9b03039
• Reinhard PG., Roca-Maza X., Nazarewicz W.:
  Information Content of the Parity-Violating Asymmetry in P-208
  In: Physical Review Letters 127 (2021)
  ISSN: 0031-9007
  DOI: 10.1103/PhysRevLett.127.232501
• Brabec T., Dinh PM., Gao C., McDonald C., Reinhard PG., Suraud É.:
  Physical mechanisms encoded in photoionization yield from IR+XUV setups
  In: European Physical Journal D 73 (2019), Article No.: 212
  ISSN: 1434-6060
  DOI: 10.1140/epjd/e2019-90507-4
• Klement M., Engel M.:
  Efficient equilibration of hard spheres with Newtonian event chains
  In: Journal of Chemical Physics 150 (2019), Article No.: 174108
  ISSN: 0021-9606
  DOI: 10.1063/1.5090882
• Nitschke M., Dorschky E., Eskofier B., Koelewijn A., van den Bogert AJ.:
  Trajectory Optimization of a 3D Musculoskeletal Model with Inertial Sensors
  XXVIII Congress of the International Society of Biomechanics (ISB) (Online, 2021-07-25 - 2021-07-29)
  URL: https://www.mad.tf.fau.de/files/2021/07/nitschke_isb_2021_abstract.pdf
• Fan F., Kreher BW., Keil H., Maier A., Huang Y.:
  Fiducial marker recovery and detection from severely truncated data in navigation assisted spine surgery
  In: Medical Physics (2022)
  ISSN: 0094-2405
  DOI: 10.1002/mp.15617
• Poller MJ., Bönisch S., Bertleff B., Raabe JC., Görling A., Albert J.:
  Elucidating activating and deactivating effects of carboxylic acids on polyoxometalate-catalysed three-phase liquid–liquid-gas reactions
  In: Chemical Engineering Science 264 (2022), Article No.: 118143
  ISSN: 0009-2509
  DOI: 10.1016/j.ces.2022.118143
• Kleinert T., Schmidt M.:
  Computing Feasible Points of Bilevel Problems with a Penalty Alternating Direction Method
  In: Informs Journal on Computing (2020)
  ISSN: 1091-9856
  DOI: 10.1287/ijoc.2019.0945
  URL: https://pubsonline.informs.org/doi/10.1287/ijoc.2019.0945
• Halbig K., Hümbs L., Rösel F., Schewe L., Weninger D.:
  Computing optimality certificates for convex mixed-integer nonlinear problems
  (2021)
  URL: https://opus4.kobv.de/opus4-trr154/frontdoor/index/index/docId/476/
• Reinhard PG., Dundas D., Dinh PM., Vincendon M., Suraud E.:
  Unexpected dipole instabilities in small molecules after ultrafast XUV irradiation
  In: Physical Review A 107 (2023), Article No.: L020801
  ISSN: 1050-2947
  DOI: 10.1103/PhysRevA.107.L020801
• Wopperer P., Gao CZ., Barillot T., Cauchy C., Marciniak A., Despre V., Loriot V., Celep G., Bordas C., Lepine F., Dinh PM., Suraud E., Reinhard PG.:
  Progress towards a realistic theoretical description of C60 photoelectron-momentum imaging experiments using time-dependent density-functional theory
  In: Physical Review A - Atomic, Molecular, and Optical Physics 91 (2015), Article No.: 042514
  ISSN: 1094-1622
  DOI: 10.1103/PhysRevA.91.042514
• Nitschke M., Marzilger R., Leyendecker S., Eskofier B., Koelewijn A.:
  Change the direction: 3D optimal control simulation by directly tracking marker and ground reaction force data
  In: PeerJ (2023)
  ISSN: 2167-8359
  DOI: 10.7717/peerj.14852
  URL: https://peerj.com/articles/14852/
• Hümbs L., Martin A., Schewe L.:
  Exploiting complete linear descriptions for decentralized power market problems with integralities
  In: Mathematical Methods of Operations Research (2022)
  ISSN: 1432-2994
  DOI: 10.1007/s00186-022-00775-z
  URL: https://opus4.kobv.de/opus4-trr154/frontdoor/index/index/docId/279
• Franz E., Krappmann D., Fromm L., Luchs T., Görling A., Hirsch A., Brummel O., Libuda J.:
  Electrocatalytic Energy Release of Norbornadiene-Based Molecular Solar Thermal Systems: Tuning the Electrochemical Stability by Molecular Design
  In: Chemsuschem (2022)
  ISSN: 1864-5631
  DOI: 10.1002/cssc.202201483
• Grübel J., Kleinert T., Krebs V., Orlinskaya G., Schewe L., Schmidt M., Thürauf J.:
  On electricity market equilibria with storage: Modeling, uniqueness, and a distributed ADMM
  In: Computers & Operations Research 114 (2020)
  ISSN: 0305-0548
  DOI: 10.1016/j.cor.2019.104783
  URL: https://www.sciencedirect.com/science/article/abs/pii/S0305054819302254?via=ihub
• Yang Z., Bauereiß A., Markl M., Körner C.:
  Modeling laser beam absorption of metal alloys at high temperatures for selective laser melting
  In: Advanced Engineering Materials 23 (2021), Article No.: 2100137
  ISSN: 1438-1656
  DOI: 10.1002/adem.202100137
• Haines P., Kaur R., Martin M., Minameyer M., Frühwald S., Bönisch S., Lungerich D., Hampel F., Görling A., Drewello T., Jux N., Guldi DM.:
  Screening Nanographene-Mediated Inter(Porphyrin) Communication to Optimize Inter(Porphyrin–Fullerene) Forces
  In: Advanced Energy Materials (2021)
  ISSN: 1614-6832
  DOI: 10.1002/aenm.202100158
• Wormser M., Wein F., Stingl M., Körner C.:
  Design and Additive Manufacturing of 3D Phononic Band Gap Structures Based on Gradient Based Optimization
  In: Materials 10 (2017)
  ISSN: 1996-1944
  DOI: 10.3390/ma10101125
• Qiu J., Wilm F., Öttl M., Schlereth M., Liu C., Heimann T., Aubreville M., Breininger K.:
  Adaptive Region Selection for Active Learning in Whole Slide Image Semantic Segmentation
  In: The 26th International Conference on Medical Image Computing and Computer Assisted Intervention (MICCAI 2023) 2023
  DOI: 10.48550/arXiv.2307.07168
• Reinhard PG., Suraud É.:
  Probing electron dynamics by IR+XUV pulses
  In: European Physical Journal D 74 (2020), Article No.: 162
  ISSN: 1434-6060
  DOI: 10.1140/epjd/e2020-10053-4
• Dinh PM., Vincendon M., Coppens F., Suraud E., Reinhard PG.:
  Quantum Dissipative Dynamics (QDD): A real-time real-space approach to far-off-equilibrium dynamics in finite electron systems
  In: Computer Physics Communications 270 (2022)
  ISSN: 0010-4655
  DOI: 10.1016/j.cpc.2021.108155
• Lacombe L., Suraud E., Reinhard PG., Dinh PM.:
  An average stochastic approach to two-body dissipation in finite fermion systems
  In: Annals of Physics 406 (2019), p. 233-256
  ISSN: 0003-4916
  DOI: 10.1016/j.aop.2018.10.009

Linux based GPGPU computer / High performance computer TinyGPU

Related Research Areas:

• A3 Multiscale Modeling and Simulation

Related Research Projects:

• Teilprojekt P12 - Postdoctoral Project: Quantum-to-Continuum Model of Thermoset Fracture
• Video-based Re-Identification for Animals
• International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
• Characterization of molecular diffusion in liquids with dissolved gases
• Metaprogrammierung für Beschleunigerarchitekturen

Related Publications:

• Abeßer J., Balke S., Frieler K., Pfleiderer M., Müller M.:
  Deep Learning for Jazz Walking Bass Transcription
  In: Proceedings of the AES Conference on Semantic Audio, Erlangen, Germany: 2017
• Gourmelon N., Klink J., Seehaus T., Braun M., Maier A., Christlein V.:
  Conditional Random Fields for Improving Deep Learning-based Glacier Calving Front Delineations
  International Geoscience and Remote Sensing Symposium 2023 (Pasadena, California, 2023-07-16 - 2023-07-21)
  In: IGARSS 2023 - 2023 IEEE International Geoscience and Remote Sensing Symposium 2023
  DOI: 10.1109/IGARSS52108.2023.10282915
  URL: https://ieeexplore.ieee.org/document/10282915
• Hanzevacki M., Čondić-Jurkić K., Banhatti RD., Smith AS., Smith DM.:
  The Influence of Chemical Change on Protein Dynamics: A Case Study with Pyruvate Formate-Lyase
  In: Chemistry - A European Journal (2019)
  ISSN: 0947-6539
  DOI: 10.1002/chem.201900663
• Tropper M., Höhn S., Wolf LS., Fritsch J., Kastner-Detter N., Rieck C., Munkert J., Meitinger N., Lanig H., Kreis W.:
  21-Hydroxypregnane 21-O-malonylation, a crucial step in cardenolide biosynthesis, can be achieved by substrate-promiscuous BAHD-type phenolic glucoside malonyltransferases from Arabidopsis thaliana and homolog proteins from Digitalis lanata
  In: Phytochemistry 187 (2021), Article No.: 112710
  ISSN: 0031-9422
  DOI: 10.1016/j.phytochem.2021.112710
• Conrad M., Söldner C., Miao Y., Sticht H.:
  Agonist binding and g protein coupling in histamine h2 receptor: A molecular dynamics study
  In: International Journal of Molecular Sciences 21 (2020), p. 1-18
  ISSN: 1422-0067
  DOI: 10.3390/ijms21186693
• Wu F., Gourmelon N., Seehaus T., Zhang J., Braun M., Maier A., Christlein V.:
  AMD-HookNet for Glacier Front Segmentation
  In: IEEE Transactions on Geoscience and Remote Sensing 61 (2023), p. 1-12
  ISSN: 0196-2892
  DOI: 10.1109/TGRS.2023.3245419
  URL: https://ieeexplore.ieee.org/document/10044700
• Namakchian M., Kaßler K., Sticht H., Hensel M., Deiwick J.:
  Structure-based functional analysis of effector protein SifA in living cells reveals motifs important for Salmonella intracellular proliferation
  In: International Journal of Medical Microbiology 308 (2018), p. 84-96
  ISSN: 1438-4221
  DOI: 10.1016/j.ijmm.2017.09.004
• Höring C., Conrad M., Söldner C., Wang J., Sticht H., Strasser A., Miao Y.:
  Specific engineered G protein coupling to histamine receptors revealed from cellular assay experiments and accelerated molecular dynamics simulations
  In: International Journal of Molecular Sciences 22 (2021), Article No.: 10047
  ISSN: 1422-0067
  DOI: 10.3390/ijms221810047
• Hewa Kankanamge CJK., Zhan T., Piszko M., Klein T., Fröba AP.:
  Diffusion coefficients in binary electrolyte mixtures by dynamic light scattering and molecular dynamics simulations
  In: Electrochimica Acta 462 (2023), Article No.: 142637
  ISSN: 0013-4686
  DOI: 10.1016/j.electacta.2023.142637
• Piszko M., Lenahan F., Steinacker SL., Klein T., Fröba AP.:
  Diffusivities in Binary Mixtures of Ammonia Dissolved in n-Hexane, 1-Hexanol, or Cyclohexane Determined by Dynamic Light Scattering and Molecular Dynamics Simulations
  In: Journal of Chemical and Engineering Data 68 (2023), p. 2585–2598
  ISSN: 0021-9568
  DOI: 10.1021/acs.jced.3c00437
• Simpetru R., März M., Del Vecchio A.:
  Proportional and Simultaneous Real-Time Control of the Full Human Hand From High-Density Electromyography
  In: IEEE Transactions on Neural Systems and Rehabilitation Engineering 31 (2023), p. 3118-3131
  ISSN: 1534-4320
  DOI: 10.1109/TNSRE.2023.3295060
• Piszko M., Lenahan F., Klein T., Fröba AP.:
  Diffusivities in Binary Mixtures of Cyclohexane or Ethyl Butanoate with Dissolved CH4 or R143a Close to Infinite Dilution
  In: Journal of Chemical and Engineering Data 68 (2023), p. 339-348
  ISSN: 0021-9568
  DOI: 10.1021/acs.jced.2c00696
• Piszko M., Lenahan F., Dennstädt C., Klein T., Fröba AP.:
  Mutual and Thermal Diffusivities in Binary Mixtures of n-Hexane or 1-Hexanol with Krypton, R143a, or Sulfur Hexafluoride by Using Dynamic Light Scattering and Molecular Dynamics Simulations
  In: Journal of Chemical and Engineering Data 68 (2023), p. 1343-1357
  ISSN: 0021-9568
  DOI: 10.1021/acs.jced.3c00143
• Harrer M., Franke L., Fink L., Stamminger M., Weyrich T.:
  Inovis: Instant Novel-View Synthesis
  SIGGRAPH Asia 2023 Sydney (Sydney, 2023-12-12 - 2023-12-15)
  In: Association for Computing Machinery (ed.): ACM SIGGRAPH Asia 2023 Conference Proceedings 2023
  DOI: 10.1145/3610548.3618216
  URL: https://reality.tf.fau.de/publications/2023/harrerfranke2023inovis
• Zalkow F.:
  Learning Audio Representations for Cross-Version Retrieval of Western Classical Music (Dissertation, 2021)
  URL: https://nbn-resolving.org/urn:nbn:de:bvb:29-opus4-167774
• Pröschel M., Kraner M., Horn A., Schäfer L., Sonnewald U., Sticht H.:
  Probing the potential of CnaB-type domains for the design of tag/catcher systems
  In: PLoS ONE 12 (2017)
  ISSN: 1932-6203
  DOI: 10.1371/journal.pone.0179740
• Söldner C., Horn A., Sticht H.:
  A Metadynamics-Based Protocol for the Determination of GPCR-Ligand Binding Modes
  In: International Journal of Molecular Sciences 20 (2019)
  ISSN: 1422-0067
  DOI: 10.3390/ijms20081970
• Söldner C., Horn A., Sticht H.:
  Binding of histamine to the H1 receptora molecular dynamics study
  In: Journal of Molecular Modeling 24 (2018)
  ISSN: 1610-2940
  DOI: 10.1007/s00894-018-3873-7
• Krause M., Müller M., Weiß C.:
  Towards Leitmotif Activity Detection in Opera Recordings
  In: Transactions of the International Society for Music Information Retrieval 4 (2021), p. 127-140
  ISSN: 2514-3298
  DOI: 10.5334/tismir.116
• Simpetru R., Oßwald M., Braun D., Souza de Oliveira D., Cakici A., Del Vecchio A.:
  Accurate Continuous Prediction of 14 Degrees of Freedom of the Hand from Myoelectrical Signals through Convolutive Deep Learning
  44th Annual International Conference of the IEEE Engineering in Medicine and Biology Society, EMBC 2022 (Scottish Event Campus, Glasgow, UK, 2022-07-11 - 2023-07-15)
  DOI: 10.1109/EMBC48229.2022.9870937
• Beudert M., Hahn L., Horn A., Hauptstein N., Sticht H., Meinel L., Luxenhofer R., Gutmann M., Luehmann T.:
  Merging bioresponsive release of insulin-like growth factor I with 3D printable thermogelling hydrogels
  In: Journal of Controlled Release 347 (2022), p. 115-126
  ISSN: 0168-3659
  DOI: 10.1016/j.jconrel.2022.04.028
• Conrad M., Söldner C., Sticht H.:
  Effect of Ions and Sequence Variants on the Antagonist Binding Properties of the Histamine H1 Receptor
  In: International Journal of Molecular Sciences 23 (2022), Article No.: 1420
  ISSN: 1422-0067
  DOI: 10.3390/ijms23031420
• Sandmann A., Sticht H.:
  Probing the role of intercalating protein sidechains for kink formation in DNA
  In: PLoS ONE 13 (2018)
  ISSN: 1932-6203
  DOI: 10.1371/journal.pone.0192605
• Schwinn L., Nguyen A., Raab R., Zanca D., Eskofier B., Tenbrinck D., Burger M.:
  Dynamically Sampled Nonlocal Gradients for Stronger Adversarial Attacks
  International Joint Conference on Neural Networks (IJCNN) (Online, 2021-07-18 - 2021-07-22)
  DOI: 10.1109/ijcnn52387.2021.9534190
• Lenahan F., Piszko M., Klein T., Fröba AP.:
  Molecular dynamics simulations of liquid ethane up to 298.15 K
  In: Molecular Physics (2023), Article No.: e2211401
  ISSN: 0026-8976
  DOI: 10.1080/00268976.2023.2211401
• Balke S., Dittmar C., Abeßer J., Müller M.:
  Data-Driven Solo Voice Enhancement for Jazz Music Retrieval
  In: Proceedings of the IEEE International Conference on Acoustics, Speech, and Signal Processing (ICASSP) 2017
• Hanzevacki M., Banhatti RD., Čondić-Jurkić K., Smith AS., Smith DM.:
  Exploring Reactive Conformations of Coenzyme A during Binding and Unbinding to Pyruvate Formate-Lyase
  In: Journal of Physical Chemistry A (2019)
  ISSN: 1520-5215
  DOI: 10.1021/acs.jpca.9b06913
• Söldner C., Horn A., Sticht H.:
  Interaction of Glycolipids with the Macrophage Surface Receptor Mincle - a Systematic Molecular Dynamics Study
  In: Scientific Reports 8 (2018)
  ISSN: 2045-2322
  DOI: 10.1038/s41598-018-23624-8
• Konieczny A., Conrad M., Ertl FJ., Gleixner J., Gattor AO., Grätz L., Schmidt MF., Neu E., Horn A., Wifling D., Gmeiner P., Clark T., Sticht H., Keller M.:
  N-Terminus to Arginine Side-Chain Cyclization of Linear Peptidic Neuropeptide y Y4Receptor Ligands Results in Picomolar Binding Constants
  In: Journal of Medicinal Chemistry 64 (2021), p. 16746-16769
  ISSN: 0022-2623
  DOI: 10.1021/acs.jmedchem.1c01574
• Peters B., Stein J., Klingl S., Sander N., Sandmann A., Taccardi N., Sticht H., Gerlach RG., Muller Y., Hensel M.:
  Structural and functional dissection reveals distinct roles of Ca2+-binding sites in the giant adhesin SiiE of Salmonella enterica
  In: PLoS Pathogens 13 (2017), Article No.: e1006418
  ISSN: 1553-7366
  DOI: 10.1371/journal.ppat.1006418
• Krause M., Müller M., Weiß C.:
  Singing Voice Detection in Opera Recordings: A Case Study on Robustness and Generalization
  In: Electronics 10 (2021)
  ISSN: 2079-9292
  DOI: 10.3390/electronics10101214
• Aillaud I., Kaniyappan S., Chandupatla RR., Ramirez LM., Alkhashrom S., Eichler J., Horn A., Zweckstetter M., Mandelkow E., Sticht H., Funke SA.:
  A novel D-amino acid peptide with therapeutic potential (ISAD1) inhibits aggregation of neurotoxic disease-relevant mutant Tau and prevents Tau toxicity in vitro
  In: Alzheimer's Research and Therapy 14 (2022)
  ISSN: 1758-9193
  DOI: 10.1186/s13195-022-00959-z
• Diewald B., Socher E., Söldner C., Sticht H.:
  Conformational Dynamics of Herpesviral NEC Proteins in Different Oligomerization States
  In: International Journal of Molecular Sciences 19 (2018)
  ISSN: 1422-0067
  DOI: 10.3390/ijms19102908
• Simpetru R., Cnejevici V., Farina D., Del Vecchio A.:
  Influence of spatio-temporal filtering on hand kinematics estimation from high-density EMG signals
  In: Journal of Neural Engineering 21 (2024), p. 026014
  ISSN: 1741-2560
  DOI: 10.1088/1741-2552/ad3498
• Malhis M., Kaniyappan S., Aillaud I., Chandupatla RR., Ramirez LM., Zweckstetter M., Horn A., Mandelkow E., Sticht H., Funke SA.:
  Potent Tau Aggregation Inhibitor D-Peptides Selected against Tau-Repeat 2 Using Mirror Image Phage Display
  In: ChemBioChem (2021)
  ISSN: 1439-4227
  DOI: 10.1002/cbic.202100287
• Folle L., Vesal S., Ravikumar N., Maier A.:
  Dilated deeply supervised networks for hippocampus segmentation in MRI
  Workshop on Bildverarbeitung fur die Medizin, 2019 (Lübeck, 2019-03-17 - 2019-03-19)
  In: Thomas M. Deserno, Andreas Maier, Christoph Palm, Heinz Handels, Klaus H. Maier-Hein, Thomas Tolxdorff (ed.): Informatik aktuell 2019
  DOI: 10.1007/978-3-658-25326-4_18
• Balke S., Dittmar C., Müller M.:
  Ansätze zur datengetriebenen Transkription einstimmiger Jazzsoli
  In: Proceedings of the Deutsche Jahrestagung für Akustik (DAGA), München, Germany: 2018
• Link J., Schwinn L., Pulsmeyer F., Kautz T., Eskofier B.:
  xLength: Predicting Expected Ski Jump Length Shortly after Take-Off Using Deep Learning
  In: Sensors 22 (2022), Article No.: 8474
  ISSN: 1424-8220
  DOI: 10.3390/s22218474
• Sarcletti M., Vivod D., Luchs T., Rejek T., Portilla Berlanga L., Müller L., Dietrich H., Hirsch A., Zahn D., Halik M.:
  Superoleophilic Magnetic Iron Oxide Nanoparticles for Effective Hydrocarbon Removal from Water
  In: Advanced Functional Materials (2019)
  ISSN: 1616-301X
  DOI: 10.1002/adfm.201805742
  URL: https://onlinelibrary.wiley.com/doi/10.1002/adfm.201805742
• Zalkow F., Müller M.:
  CTC-Based Learning of Chroma Features for Score-Audio Music Retrieval
  In: IEEE/ACM Transactions on Audio, Speech and Language Processing 29 (2021), p. 2957-2971
  ISSN: 2329-9290
  DOI: 10.1109/TASLP.2021.3110137
• Sarcletti M., Park H., Wirth J., Englisch S., Eigen A., Drobek D., Vivod D., Friedrich B., Tietze R., Alexiou C., Zahn D., Apeleo Zubiri B., Spiecker E., Halik M.:
  The remediation of nano-/microplastics from water
  In: Materials Today (2021)
  ISSN: 1369-7021
  DOI: 10.1016/j.mattod.2021.02.020
  URL: https://www.sciencedirect.com/science/article/pii/S1369702121000821
• Link J., Perst T., Stöve M., Eskofier B.:
  Wearable Sensors for Activity Recognition in Ultimate Frisbee Using Convolutional Neural Networks and Transfer Learning
  In: Sensors 22 (2022), p. 2560
  ISSN: 1424-8220
  DOI: 10.3390/s22072560
• Huraskin D., Horn A.:
  Alkali ion influence on structure and stability of fibrillar amyloid-beta oligomers
  In: Journal of Molecular Modeling 25 (2019), Article No.: 37
  ISSN: 1610-2940
  DOI: 10.1007/s00894-018-3920-4
• Ge C., Weisse S., Xu B., Dobritzsch D., Viljanen J., Kihlberg J., Do NN., Schneider N., Lanig H., Holmdahl R., Burkhardt H.:
  Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor
  In: Annals of the Rheumatic Diseases (2022)
  ISSN: 0003-4967
  DOI: 10.1136/annrheumdis-2021-220500
• Park H., Kim JH., Vivod D., Kim S., Mirzaei A., Zahn D., Park C., Halik M., Kim SS.:
  Chemical-recognition-driven selectivity of SnO2-nanowire-based gas sensors
  In: Nano Today (2021)
  ISSN: 1748-0132
  DOI: 10.1016/j.nantod.2021.101265
  URL: https://www.sciencedirect.com/science/article/abs/pii/S1748013221001900
• Zürl M., Stoll P., Brehm I., Raab R., Zanca D., Kabri S., Happold J., Nille H., Prechtel K., Wünsch S., Krause M., Seegerer S., von Fersen L., Eskofier B.:
  Automated Video-Based Analysis Framework for Behavior Monitoring of Individual Animals in Zoos Using Deep Learning—A Study on Polar Bears
  In: Animals 12 (2022), p. 692
  ISSN: 2076-2615
  DOI: 10.3390/ani12060692
• Socher E., Conrad M., Heger L., Paulsen F., Sticht H., Zunke F., Arnold P.:
  Mutations in the B.1.1.7 SARS-CoV-2 Spike Protein Reduce Receptor-Binding Affinity and Induce a Flexible Link to the Fusion Peptide
  In: Biomedicines 9 (2021)
  ISSN: 2227-9059
  DOI: 10.3390/biomedicines9050525
  URL: https://www.mdpi.com/2227-9059/9/5/525/xml
• Peters B., Stein J., Klingl S., Sander N., Sandmann A., Taccardi N., Sticht H., Gerlach R., Muller Y., Hensel M.:
  Structural and functional dissection reveals distinct roles of Ca2+-binding sites in the giant adhesin SiiE of Salmonella enterica
  In: PLoS Pathogens 13 (2017), Article No.: e1006418
  ISSN: 1553-7366
  DOI: 10.1371/journal.ppat.1006418
  URL: https://journals.plos.org/plospathogens/article?id=10.1371/journal.ppat.1006418
• Kicuntod J., Alkhashrom S., Häge S., Diewald B., Müller R., Hahn F., Lischka P., Sticht H., Eichler J., Marschall M.:
  Properties of Oligomeric Interaction of the Cytomegalovirus Core Nuclear Egress Complex (NEC) and Its Sensitivity to an NEC Inhibitory Small Molecule
  In: Viruses 13 (2021)
  ISSN: 1999-4915
  DOI: 10.3390/v13030462
• Zalkow F., Müller M.:
  Using Weakly Aligned Score—Audio Pairs to Train Deep Chroma Models for Cross-Modal Music Retrieval
  International Society for Music Information Retrieval Conference
  DOI: 10.5281/zenodo.4245400
• Zalkow F., Müller M.:
  Learning low-dimensional embeddings of audio shingles for cross-version retrieval of classical music
  In: Applied Sciences 10 (2020), Article No.: 19
  ISSN: 2076-3417
  DOI: 10.3390/app10010019
• Lenahan F., Piszko M., Klein T., Fröba AP.:
  Diffusivities in Binary Mixtures of n-Decane, n-Hexadecane, n-Octacosane, 2-Methylpentane, 2,2-Dimethylbutane, Cyclohexane, Benzene, Ethanol, 1-Decanol, Ethyl Butanoate, or n-Hexanoic Acid with Dissolved He or Kr Close to Infinite Dilution
  In: Journal of Chemical and Engineering Data 67 (2022), p. 622-635
  ISSN: 0021-9568
  DOI: 10.1021/acs.jced.1c00922
• Herrmann O., Gourmelon N., Seehaus T., Maier A., Fürst J., Braun M., Christlein V.:
  Out-of-the-box Calving Front Detection Method Using Deep Learning
  In: Cryosphere 17 (2023), p. 4957–4977
  ISSN: 1994-0416
  DOI: 10.5194/tc-17-4957-2023
• Hawly T., Streller F., Johnson M., Miguez Lago S., Hammer N., Hampel F., Vivod D., Zahn D., Kivala M., Branscheid R., Spiecker E., Fink R.:
  Tailored solution‐based N‐heterotriangulene thin films: Unravelling the self‐assembly
  In: ChemPhysChem (2021), Article No.: cphc.202100164
  ISSN: 1439-4235
  DOI: 10.1002/cphc.202100164
• Söldner C., Sticht H., Horn A.:
  Role of the N-terminus for the stability of an amyloid-β fibril with three-fold symmetry
  In: PLoS ONE 12 (2017)
  ISSN: 1932-6203
  DOI: 10.1371/journal.pone.0186347
• Socher E., Conrad M., Heger L., Paulsen F., Sticht H., Zunke F., Arnold P.:
  Computational decomposition reveals reshaping of the SARS‐CoV‐2–ACE2 interface among viral variants expressing the N501Y mutation
  In: Journal of Cellular Biochemistry (2021)
  ISSN: 0730-2312
  DOI: 10.1002/jcb.30142
• Trollmann M., Böckmann R.:
  Characterization of a lipid nanoparticle for mRNA delivery using molecular dynamics
  In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, NEW YORK: 2021
• Trollmann M., Böckmann R.:
  mRNA lipid nanoparticle phase transition
  In: Biophysical Journal (2022)
  ISSN: 0006-3495
  DOI: 10.1016/j.bpj.2022.08.037
• Socher E., Heger L., Paulsen F., Zunke F., Arnold P.:
  Molecular dynamics simulations of the delta and omicron SARS-CoV-2 spike – ACE2 complexes reveal distinct changes between both variants
  In: Computational and Structural Biotechnology Journal 20 (2022), p. 1168-1176
  ISSN: 2001-0370
  DOI: 10.1016/j.csbj.2022.02.015

Linux based parallel computer / High performance computer Emmy

Related Research Areas:

• A3 Multiscale Modeling and Simulation

Related Research Projects:

• Mesoscopic simulation of the selective beam melting process
• Pre-standardisation of incremental FIB micro-milling for intrinsic stress evaluation at the sub-micron scale
• International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
• Characterization of molecular diffusion in liquids with dissolved gases
• Substrate impact on flow induced particle motion in laminar shear flow
• Numerical modeling of local material properties and thereof derived process strategies for powder bed based additive manufacturing of bulk metallic glasses (T2)
• Accurate determination of binary gas diffusion coefficients by using laser-optical measurement methods and molecular dynamics simulations
• Cooperative Action of SNARE Peptides in Fusion
• Modellgestützte Auswertung von Diffusionsexperimenten an binären Gasgemischen in einer Loschmidt-Zelle
• Dispersion Effects on Reactivity and Chemo-, Regio- and Stereoselectivity in Organocatalysed Domino Reactions: A Joint Experimental and Theoretical Study
• Teilprojekt P12 - Postdoctoral Project: Quantum-to-Continuum Model of Thermoset Fracture
• Schädigungsmechanismen und mikrostrukturelle Einflussgrößen auf die Ermüdungslebensdauer metallischer Werkstoffe im VHCF-Bereich
• The role of SNARE TMDs during exocytosis of secretory granules
• GRK 1962: Dynamische Wechselwirkungen an Biologischen Membranen – von Einzelmolekülen zum Gewebe
• Characterization of molecular diffusion in liquids with dissolved gases
• Selbstadaption für zeitschrittbasierte Simulationstechniken auf heterogenen HPC-Systemen
• Ultra-Skalierbare Multiphysiksimulationen für Erstarrungsprozesse in Metallen
• Influence of Topological Anisotropy on the Mechanical Properties of Silicate Glasses
• Thermophysical Properties of Long-Chained Hydrocarbons, Alcohols, and their Mixtures with Dissolved Gases
• Theory

Related Publications:

• Hewa Kankanamge CJK., Lenahan F., Klein T., Fröba AP.:
  Viscosity and Interfacial Tension of Binary Mixtures Consisting of an n-Alkane, Branched Alkane, Primary Alcohol, or Branched Alcohol and a Dissolved Gas Using Equilibrium Molecular Dynamics Simulations
  In: International Journal of Thermophysics 43 (2022), Article No.: ARTN 112
  ISSN: 0195-928X
  DOI: 10.1007/s10765-022-03038-5
• Bauer U., Fromm L., Weiß C., Späth F., Bachmann P., Düll F., Steinhauer J., Matysik S., Pominov A., Görling A., Hirsch A., Steinrück HP., Papp C.:
  Surface chemistry of 2,3-dibromosubstituted norbornadiene/quadricyclane as molecular solar thermal energy storage system on Ni(111)
  In: Journal of Chemical Physics 150 (2019), Article No.: 184706
  ISSN: 0021-9606
  DOI: 10.1063/1.5095583
• Wittmann M., Hager G., Wellein G., Zeiser T., Krammer B.:
  MPC and CoArray Fortran: Alternatives to classic MPI implementations on the examples of scalable lattice boltzmann flow solvers
  15th Results and Review Workshop on High Performance Computing in Science and Engineering, HLRS 2012 (Stuttgart)
  DOI: 10.1007/978-3-642-33374-3_27
• Kißlinger T., Raabgrund A., Geldiyev B., Ammon MM., Rieger J., Hauner J., Hammer L., Fauster T., Schneider MA.:
  CuTe chains on Cu(111) by deposition of one-third of a monolayer of Te: Atomic and electronic structure
  In: Physical Review B 102 (2020), Article No.: 155422
  ISSN: 0163-1829
  DOI: 10.1103/PhysRevB.102.155422
• Koller TM., Yan S., Steininger C., Klein T., Fröba AP.:
  Interfacial Tension and Liquid Viscosity of Binary Mixtures of n-Hexane, n-Decane, or 1-Hexanol with Carbon Dioxide by Molecular Dynamics Simulations and Surface Light Scattering
  In: International Journal of Thermophysics 40 (2019), Article No.: 79
  ISSN: 0195-928X
  DOI: 10.1007/s10765-019-2544-y
• Giraudet C., Klein T., Zhao G., Rausch MH., Koller TM., Fröba AP.:
  Thermal, Mutual, and Self-Diffusivities of Binary Liquid Mixtures Consisting of Gases Dissolved in n-Alkanes at Infinite Dilution
  In: Journal of Physical Chemistry B 122 (2018), p. 3163-3175
  ISSN: 1520-6106
  DOI: 10.1021/acs.jpcb.8b00733
• Ammon M., Raabgrund A., Schneider MA.:
  Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films
  In: Surface Science 720 (2022), Article No.: 122044
  ISSN: 0039-6028
  DOI: 10.1016/j.susc.2022.122044
• Rettinger C., Godenschwager C., Eibl S., Preclik T., Schruff T., Frings RM., Rüde U.:
  Fully Resolved Simulations of Dune Formation in Riverbeds
  In: Kunkel JM, Yokota R, Balaji P, Keyes D (ed.): High Performance Computing: 32nd International Conference, ISC High Performance 2017, Frankfurt, Germany, June 18-22, 2017, Proceedings, Cham: Springer International Publishing, 2017, p. 3-21
  ISBN: 978-3-319-58667-0
  DOI: 10.1007/978-3-319-58667-0_1
• Piszko M., Lenahan F., Friedl L., Klein T., Fröba AP.:
  Mutual and Thermal Diffusivities in Mixtures of Cyclohexane, n-Hexadecane, n-Octacosane, or n-Hexanoic Acid with Carbon Dioxide Obtained by Dynamic Light Scattering and Molecular Dynamics Simulations
  In: Journal of Chemical and Engineering Data 67 (2022), p. 3059-3076
  ISSN: 0021-9568
  DOI: 10.1021/acs.jced.2c00487
• Fattahi E., Waluga C., Wohlmuth BI., Rüde U., Manhart M., Helmig R.:
  Lattice Boltzmann methods in porous media simulations: From laminar to turbulent flow
  In: Computers & Fluids 140 (2016), p. 247-259
  ISSN: 0045-7930
  DOI: 10.1016/j.compfluid.2016.10.007
  URL: http://www.sciencedirect.com/science/article/pii/S0045793016303061
• Wittmann M., Zeiser T., Hager G., Wellein G.:
  Modeling and analyzing performance for highly optimized propagation steps of the lattice Boltzmann method on sparse lattices
  (2014)
  Open Access: http://arxiv.org/abs/1410.0412
  URL: https://arxiv.org/abs/1410.0412
• Becker S., Nusser K., Oswald M.:
  Aero-Vibro-Acoustic Wind Noise-Simulation Based on the Flow around a Car
  In: SAE Technical Papers (2016)
  ISSN: 0148-7191
  DOI: 10.4271/2016-01-1804
• Schmitt J., Kuckuk S., Köstler H.:
  EvoStencils: a grammar-based genetic programming approach for constructing efficient geometric multigrid methods
  In: Genetic Programming and Evolvable Machines (2021)
  ISSN: 1389-2576
  DOI: 10.1007/s10710-021-09412-w
  URL: http://link.springer.com/article/10.1007/s10710-021-09412-w
• Wittmann M., Zeiser T., Hager G., Wellein G.:
  Comparison of Different Propagation Steps for Lattice Boltzmann Methods
  In: Computers & Mathematics with Applications 65 (2013), p. 924-935
  ISSN: 0898-1221
  DOI: 10.1016/j.camwa.2012.05.002
  URL: http://www.sciencedirect.com/science/article/pii/S0898122112003835
• Patel T., Wagenhäuser A., Eibel C., Hönig T., Zeiser T., Tiwari D.:
  What does Power Consumption Behavior of HPC Jobs Reveal?: Demystifying, Quantifying, and Predicting Power Consumption Characteristics
  34th IEEE International Parallel and Distributed Processing Symposium, IPDPS 2020 (New Orleans, LA, 2020-05-18 - 2020-05-22)
  In: Proceedings - 2020 IEEE 34th International Parallel and Distributed Processing Symposium, IPDPS 2020 2020
  DOI: 10.1109/IPDPS47924.2020.00087
• Möller J., Bitzek E.:
  Fracture toughness and bond trapping of grain boundary cracks
  In: Acta Materialia 73 (2014), p. 1-11
  ISSN: 1359-6454
  DOI: 10.1016/j.actamat.2014.03.035
• Hanzevacki M., Čondić-Jurkić K., Banhatti RD., Smith AS., Smith DM.:
  The Influence of Chemical Change on Protein Dynamics: A Case Study with Pyruvate Formate-Lyase
  In: Chemistry - A European Journal (2019)
  ISSN: 0947-6539
  DOI: 10.1002/chem.201900663
• Malischewski M., Seppelt K., Sutter J., Munz D., Meyer K.:
  A Ferrocene-Based Dicationic Iron(IV) Carbonyl Complex
  In: Angewandte Chemie International Edition 57 (2018), p. 14597-14601
  ISSN: 1433-7851
  DOI: 10.1002/anie.201809464
• Zhao W., Steinmann P., Pfaller S.:
  A particle‐continuum coupling method for multiscale simulations of viscoelastic‐viscoplastic amorphous glassy polymers
  In: International Journal for Numerical Methods in Engineering (2021)
  ISSN: 0029-5981
  DOI: 10.1002/nme.6836
• Hornich J., Pflaum C., Brabec C., Forberich K.:
  Numerical study of plasmonic absorption enhancement in semiconductor absorbers by metallic nanoparticles
  In: Journal of Applied Physics 120 (2016), Article No.: 113102
  ISSN: 1089-7550
  DOI: 10.1063/1.4962459
• Pluhackova K., Gahbauer S., Kranz F., Wassenaar T., Böckmann R.:
  Dynamic Cholesterol-Conditioned Dimerization of the G Protein Coupled Chemokine Receptor Type 4.
  In: PLoS Computational Biology 12 (2016), p. e1005169
  ISSN: 1553-734X
  DOI: 10.1371/journal.pcbi.1005169
• Fürst J., Navarro FJ., Gillet-Chaulet F., Huss M., Moholdt G., Fettweis X., Lang C., Seehaus T., Ai S., Benham T., Benn D., Björnsson H., Dowdeswell J., Grabiec M., Kohler J., Lavrentiev I., Lindbäck K., Melvold K., Pettersson R., Rippin D., Saintenoy A., Sánchez-Gámez P., Schuler T., Sevestre H., Vasilenko E., Braun M.:
  The ice‐free topography of Svalbard
  In: Geophysical Research Letters 45 (2018), p. 11760-11769
  ISSN: 0094-8276
  DOI: 10.1029/2018GL079734
  URL: https://agupubs.onlinelibrary.wiley.com/action/showCitFormats?doi=10.1029/2018GL079734
• Lodermeyer A., Tautz M., Becker S., Döllinger M., Birk V., Kniesburges S.:
  Aeroacoustic analysis of the human phonation process based on a hybrid acoustic PIV approach
  In: Experiments in Fluids 59 (2018)
  ISSN: 0723-4864
  DOI: 10.1007/s00348-017-2469-9
  URL: https://link.springer.com/article/10.1007/s00348-017-2469-9/fulltext.html
• Sadeghi H., Döllinger M., Kaltenbacher M., Kniesburges S.:
  Aerodynamic impact of the ventricular folds in computational larynx models
  In: Journal of the Acoustical Society of America 145 (2019), p. 2376-2387
  ISSN: 0001-4966
  DOI: 10.1121/1.5098775
• Lenahan F., Zikeli M., Rausch MH., Klein T., Fröba AP.:
  Viscosity, Interfacial Tension, and Density of Binary-Liquid Mixtures of n-Hexadecane with n-Octacosane, 2,2,4,4,6,8,8-Heptamethylnonane, or 1-Hexadecanol at Temperatures between 298.15 and 573.15 K by Surface Light Scattering and Equilibrium Molecular Dynamics Simulations
  In: Journal of Chemical and Engineering Data 66 (2021), p. 2264-2280
  ISSN: 0021-9568
  DOI: 10.1021/acs.jced.1c00108
• Klein T., Yan S., Cui J., Magee JW., Kroenlein K., Rausch MH., Koller TM., Fröba AP.:
  Liquid Viscosity and Surface Tension of n-Hexane, n-Octane, n-Decane, and n-Hexadecane up to 573 K by Surface Light Scattering
  In: Journal of Chemical and Engineering Data 64 (2019), p. 4116-4131
  ISSN: 0021-9568
  DOI: 10.1021/acs.jced.9b00525
• Shahzad F., Wittmann M., Kreutzer M., Zeiser T., Hager G., Wellein G.:
  PGAS implementation of SpMVM and LBM with GPI
  The 7th International Conference on PGAS Programming Models (Edinburgh, Scotland, UK)
  In: Proceedings of the 7th International Conference on PGAS Programming Models, Edinburgh: 2013
• Sadeghi H., Kniesburges S., Falk S., Kaltenbacher M., Schützenberger A., Döllinger M.:
  Towards a clinically applicable computational larynx model
  In: Applied Sciences 9 (2019), Article No.: 2288
  ISSN: 2076-3417
  DOI: 10.3390/app9112288
• Helminger M., Wu B., Kollmann T., Benke D., Schwahn D., Pipich V., Faivre D., Zahn D., Coelfen H.:
  Synthesis and Characterization of Gelatin-Based Magnetic Hydrogels
  In: Advanced Functional Materials 24 (2014), p. 3187-3196
  ISSN: 1616-301X
  DOI: 10.1002/adfm.201303547
• Klein T., Lenahan F., Kerscher M., Rausch MH., Economou IG., Koller TM., Fröba AP.:
  Characterization of Long Linear and Branched Alkanes and Alcohols for Temperatures up to 573.15 K by Surface Light Scattering and Molecular Dynamics Simulations
  In: Journal of Physical Chemistry B 124 (2020), p. 4146-4163
  ISSN: 1520-6106
  DOI: 10.1021/acs.jpcb.0c01740
• Grünwald A., Orth N., Scheurer A., Heinemann FW., Pöthig A., Munz D.:
  An Isolable Terminal Imido Complex of Palladium and Catalytic Implications
  In: Angewandte Chemie International Edition (2018)
  ISSN: 1433-7851
  DOI: 10.1002/anie.201809152
• Kißlinger T., Schneider MA., Hammer L.:
  Submonolayer copper telluride phase on Cu(111): Ad-chain and trough formation
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