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• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
  DOI: 10.1371/journal.pone.0179740
• 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
• Aouane O., Scagliarini A., Harting J.:
  Structure and rheology of suspensions of spherical strain-hardening capsules
  In: Journal of Fluid Mechanics 911 (2021), Article No.: A11
  ISSN: 0022-1120
  DOI: 10.1017/jfm.2020.1040
• Wonglakhon T., Maisel S., Görling A., Zahn D.:
  An embedded atom model for Ga-Pd systems: From intermetallic crystals to liquid alloys
  In: Journal of Chemical Physics 154 (2021), Article No.: 014109
  ISSN: 0021-9606
  DOI: 10.1063/5.0031185
• 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
• Wassenaar T., Pluhackova K., Moussatova A., Sengupta D., Marrink SJ., Tieleman P., Böckmann R.:
  High-throughput simulations of dimer and trimer assembly of membrane proteins. The DAFT approach
  In: Journal of Chemical Theory and Computation 11 (2015), p. 2278-2291
  ISSN: 1549-9618
  DOI: 10.1021/ct5010092
• Klawonn A., Lanser M., Rheinbach O., Wellein G., Wittmann M.:
  Energy efficiency of nonlinear domain decomposition methods
  In: International Journal of High Performance Computing Applications (2020)
  ISSN: 1094-3420
  DOI: 10.1177/1094342020953891
• 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
• Gahbauer S., Pluhackova K., Böckmann R.:
  Closely related, yet unique: Distinct homo- and heterodimerization patterns of G protein coupled chemokine receptors and their fine-tuning by cholesterol.
  In: PLoS Computational Biology 14 (2018), p. e1006062
  ISSN: 1553-734X
  DOI: 10.1371/journal.pcbi.1006062
• Ambekar AS., Schwarzmeier C., Rüde U., Buwa V.:
  Particle‐resolved turbulent flow in a packed bed: RANS, LES, and DNS simulations
  In: AIChE Journal (2022)
  ISSN: 0001-1541
  DOI: 10.1002/aic.17615
• Becher M., Krusche R., Tautz M., Mauss M., Springer N., Krömer F., Becker S.:
  Influence of the Gap Flow of Axial Vehicle Cooling Fans on Radiated Narrowband and Broadband Noise
  In: Acta Acustica United With Acustica 105 (2019), p. 435-448
  ISSN: 1610-1928
  DOI: 10.3813/AAA.919326
• 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
• Grabau M., Erhard J., Taccardi N., Krick Calderon S., Wasserscheid P., Görling A., Steinrück HP., Papp C.:
  Spectroscopic Observation and Molecular Dynamics Simulation of Ga Surface Segregation in Liquid Pd-Ga Alloys
  In: Chemistry - A European Journal 23 (2017), p. 17701-17706
  ISSN: 0947-6539
  DOI: 10.1002/chem.201703627
• 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
• Schikarski T., Peukert W., Avila M.:
  Direct numerical simulation of water–ethanol flows in a T-mixer
  In: Chemical Engineering Journal 324 (2017), p. 168-181
  ISSN: 1385-8947
  DOI: 10.1016/j.cej.2017.04.119
• 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
• Schikarski T., Trzenschiok H., Peukert W., Avila M.:
  Inflow boundary conditions determine T-mixer efficiency
  In: Reaction Chemistry & Engineering 4 (2019), p. 559-568
  ISSN: 2058-9883
  DOI: 10.1039/c8re00208h
• Rettinger C., Eibl S., Rüde U., Vowinckel B.:
  Rheology of mobile sediment beds in laminar shear flow: effects of creep and polydispersity
  In: Journal of Fluid Mechanics 932 (2022), p. A1
  ISSN: 0022-1120
  DOI: 10.1017/jfm.2021.870
• 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
• Yang Z., Fromm L., Sander T., Gebhardt J., Schaub TA., Görling A., Kivala M., Maier S.:
  On-Surface Assembly of Hydrogen- and Halogen-Bonded Supramolecular Graphyne-Like Networks
  In: Angewandte Chemie International Edition (2020)
  ISSN: 1433-7851
  DOI: 10.1002/anie.201916708
• Wittkämper H., Maisel S., Moritz M., Grabau M., Görling A., Steinrück HP., Papp C.:
  Surface oxidation-induced restructuring of liquid Pd-Ga SCALMS model catalysts
  In: Physical Chemistry Chemical Physics (2021)
  ISSN: 1463-9076
  DOI: 10.1039/d1cp02458b
• Kropac E., Mölg T., Cullen NJ., Collier E., Pickler C., Turton J.:
  A Detailed, Multi-Scale Assessment of an Atmospheric River Event and Its Impact on Extreme Glacier Melt in the Southern Alps of New Zealand
  In: Journal of Geophysical Research: Atmospheres 126 (2021), Article No.: e2020JD034217
  ISSN: 2169-897X
  DOI: 10.1029/2020JD034217
• Falk S., Kniesburges S., Janka RM., Grosso R., Becker S., Semmler M., Döllinger M.:
  Computational hydrodynamics of a typical 3-fin surfboard setup
  In: Journal of Fluids and Structures 90 (2019), p. 297-314
  ISSN: 0889-9746
  DOI: 10.1016/j.jfluidstructs.2019.07.006
• Frieß M., Pluhackova K., Böckmann R.:
  Structural Model of the mIgM B-Cell Receptor Transmembrane Domain From Self-Association Molecular Dynamics Simulations
  In: Frontiers in Immunology 9 (2018), Article No.: 2947
  ISSN: 1664-3224
  DOI: 10.3389/fimmu.2018.02947
  URL: https://www.frontiersin.org/articles/10.3389/fimmu.2018.02947/full
• Pluhackova K., Sandoval Perez G., Böckmann R.:
  A Critical Comparison of Biomembrane Force Fields: Protein-Lipid Interactions at the Membrane Interface.
  In: Journal of Chemical Theory and Computation (2017)
  ISSN: 1549-9618
  DOI: 10.1021/acs.jctc.7b00001
• Sadeghi H., Kniesburges S., Kaltenbacher M., Schützenberger A., Döllinger M.:
  Computational Models of Laryngeal Aerodynamics: Potentials and Numerical Costs
  In: Journal of Voice 33 (2019), p. 385-400
  ISSN: 0892-1997
  DOI: 10.1016/j.jvoice.2018.01.001
• 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
• 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
• Rettinger C., Rüde U.:
  Dynamic Load Balancing Techniques for Particulate Flow Simulations
  In: Computation 7 (2019)
  ISSN: 2079-3197
  DOI: 10.3390/computation7010009
  URL: https://www.mdpi.com/2079-3197/7/1/9
• 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
• Wassenaar T., Pluhackova K., Böckmann R., Marrink SJ., Tieleman P.:
  Going backward: A flexible geometric approach to reverse transformation from coarse grained to atomistic models
  In: Journal of Chemical Theory and Computation 10 (2014), p. 676-690
  ISSN: 1549-9618
  DOI: 10.1021/ct400617g
• Bauer U., Fromm L., Weiß C., Bachmann P., Späth F., Düll F., Steinhauer J., Hieringer W., Görling A., Hirsch A., Steinrück HP., Papp C.:
  Controlled Catalytic Energy Release of the Norbornadiene/Quadricyclane Molecular Solar Thermal Energy Storage System on Ni(111)
  In: Journal of Physical Chemistry C 123 (2019), p. 7654-7664
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.8b03746
• Rettinger C., Rüde U.:
  An efficient four-way coupled lattice Boltzmann – discrete element method for fully resolved simulations of particle-laden flows
  In: Journal of Computational Physics 453 (2022), Article No.: 110942
  ISSN: 0021-9991
  DOI: 10.1016/j.jcp.2022.110942
  URL: https://www.sciencedirect.com/science/article/pii/S0021999122000043
• Temme F., Turton J., Mölg T., Sauter T.:
  Flow Regimes and Föhn Types Characterize the Local Climate of Southern Patagonia
  In: Atmosphere 11 (2020), p. 899
  ISSN: 2073-4433
  DOI: 10.3390/atmos11090899
• Nusser K., Müller S., Scheit C., Oswald M., Becker S.:
  Large Eddy Simulation of the Flow Around a Simplified Car Model
  In: Direct and Large-Eddy Simulation X, Springer, 2017, p. 243--249 (ERCOFTAC Series, Vol.24)
  ISBN: 978-3-319-63212-4
• Bauer M., Eibl S., Godenschwager C., Kohl N., Kuron M., Rettinger C., Schornbaum F., Schwarzmeier C., Thönnes D., Köstler H., Rüde U.:
  WALBERLA: A block-structured high-performance framework for multiphysics simulations
  In: Computers & Mathematics with Applications (2020)
  ISSN: 0898-1221
  DOI: 10.1016/j.camwa.2020.01.007
• Hohner C., Fromm L., Schuschke C., Taccardi N., Xu T., Wasserscheid P., Görling A., Libuda J.:
  Adsorption Motifs and Molecular Orientation at the Ionic Liquid/Noble Metal Interface: [C(2)C(1)Im][NTf2] on Pt(111)
  In: Langmuir 37 (2021), p. 12596-12607
  ISSN: 0743-7463
  DOI: 10.1021/acs.langmuir.1c01900
• 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
• 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
• 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
• Kataev E., Fromm L., Tariq Q., Wechsler D., Williams FJ., Tsud N., Franchi S., Steinrück HP., Görling A., Lytken O.:
  Anchoring of phthalic acid on MgO(100)
  In: Surface Science 720 (2022), Article No.: 122007
  ISSN: 0039-6028
  DOI: 10.1016/j.susc.2021.122007
• Stanek M., Picard LP., Schmidt M., Kaindl J., Hübner H., Bouvier M., Weikert D., Gmeiner P.:
  Hybridization of β-Adrenergic Agonists and Antagonists Confers G Protein Bias
  In: Journal of Medicinal Chemistry 62 (2019), p. 5111-5131
  ISSN: 0022-2623
  DOI: 10.1021/acs.jmedchem.9b00349
• Alvermann A., Basermann A., Bungartz HJ., Carbogno C., Ernst D., Fehske H., Futamura Y., Galgon M., Hager G., Huber S., Huckle T., Ida A., Imakura A., Kawai M., Köcher S., Kreutzer M., Kus P., Lang B., Lederer H., Manin V., Marek A., Nakajima K., Nemec L., Reuter K., Rippl M., Röhrig-Zöllner M., Sakurai T., Scheffler M., Scheurer C., Shahzad F., Simoes Brambila D., Thies J., Wellein G.:
  Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects
  In: Japan Journal of Industrial and Applied Mathematics (2019)
  ISSN: 0916-7005
  DOI: 10.1007/s13160-019-00360-8
• Nusser K., Becker S.:
  Numerical investigation of the fluid structure acoustics interaction on a simplified car model
  In: Acta Acustica 5 (2021), p. 22
  ISSN: 2681-4617
  DOI: 10.1051/aacus/2021014
  URL: https://acta-acustica.edpsciences.org/articles/aacus/abs/2021/01/aacus200068/aacus200068.html
• 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
• 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
• Collier E., Mölg T.:
  BAYWRF: A high-resolution present-day climatological atmospheric dataset for Bavaria
  In: Earth System Science Data 12 (2020), p. 3097-3112
  ISSN: 1866-3508
  DOI: 10.5194/essd-12-3097-2020
• 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
• 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
• Mölg T., R. Hardy D., Collier E., Kropac E., Schmid C., J. Cullen N., Kaser G., Prinz R., Winkler M.:
  Mesoscale atmospheric circulation controls of local meteorological elevation gradients on Kersten Glacier near Kilimanjaro summit
  In: Earth System Dynamics 11 (2020), p. 653-672
  ISSN: 2190-4979
  DOI: 10.5194/esd-11-653-2020
• Xu J., Hu Y., Kaindl J., Risel P., Hübner H., Maeda S., Niu X., Li H., Gmeiner P., Jin C., Kobilka BK.:
  Conformational Complexity and Dynamics in a Muscarinic Receptor Revealed by NMR Spectroscopy
  In: Molecular Cell 75 (2019), p. 53-65.e7
  ISSN: 1097-2765
  DOI: 10.1016/j.molcel.2019.04.028

• 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

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

• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• Kißlinger T., Schneider MA., Hammer L.:
  Submonolayer copper telluride phase on Cu(111): Ad-chain and trough formation
  In: Physical Review B 104 (2021), Article No.: A53
  ISSN: 0163-1829
  DOI: 10.1103/PhysRevB.104.155426
• Grünwald A., Orth N., Scheurer A., Heinemann F., 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
• Klein T., Piszko M., Kankanamge CJ., Kasapis G., Fröba AP.:
  Fick Diffusion Coefficient in Binary Mixtures of [HMIM][NTf2] and Carbon Dioxide by Dynamic Light Scattering and Molecular Dynamics Simulations
  In: Journal of Physical Chemistry B 125 (2021), p. 5100-5113
  ISSN: 1520-6106
  DOI: 10.1021/acs.jpcb.1c01616
• Wittmann M., Haag V., Zeiser T., Köstler H., Wellein G.:
  Lattice Boltzmann benchmark kernels as a testbed for performance analysis
  In: Computers & Fluids 172 (2018), p. 582-592
  ISSN: 0045-7930
  DOI: 10.1016/j.compfluid.2018.03.030
• Gleichweit C., Neiß C., Maisel S., Bauer U., Späth F., Höfert O., Görling A., Steinrück HP., Papp C.:
  Surface Reaction of CO on Carbide-Modified Mo(110)
  In: Journal of Physical Chemistry C 121 (2017), p. 3133-3142
  ISSN: 1932-7447
  DOI: 10.1021/acs.jpcc.6b11950
• Ernst D., Hager G., Holzer M., Knorr M., Wellein G.:
  Opening the Black Box: Performance Estimation during Code Generation for GPUs
  IEEE 33rd International Symposium on Computer Architecture and High Performance Computing (Belo Horizonte – Brazil, 2021-10-26 - 2021-10-28)
• Klein T., Piszko M., Lang M., Mehler J., Schulz P., Rausch MH., Giraudet C., Koller TM., Fröba AP.:
  Diffusivities in Binary Mixtures of [AMIM][NTf2] Ionic Liquids with the Dissolved Gases H2, He, N2, CO, CO2, or Kr Close to Infinite Dilution
  In: Journal of Chemical and Engineering Data 65 (2020), p. 4116–4129
  ISSN: 0021-9568
  DOI: 10.1021/acs.jced.0c00430
• Collier E., Sauter T., Mölg T., Hardy D.:
  The Influence of Tropical Cyclones on Circulation, Moisture Transport, and Snow Accumulation at Kilimanjaro During the 2006–2007 Season
  In: Journal of Geophysical Research: Atmospheres (2019)
  ISSN: 2169-897X
  DOI: 10.1029/2019JD030682
• Ditze S., Stark MW., Buchner F., Aichert A., Jux N., Luckas N., Görling A., Hieringer W., Hornegger J., Steinrück HP., Marbach H.:
  On the energetics of conformational switching of molecules at and close to room temperature
  In: Journal of the American Chemical Society 136 (2014), p. 1609-1616
  ISSN: 0002-7863
  DOI: 10.1021/ja411884p
• Kriebel M., Hennemann M., Beierlein F., Medina DD., Bein T., Clark T.:
  Propagation of Holes and Electrons in Metal-Organic Frameworks
  In: Journal of Chemical Information and Modeling (2019)
  ISSN: 1549-9596
  DOI: 10.1021/acs.jcim.9b00461
• Shahzad F., Wittmann M., Zeiser T., Wellein G.:
  Asynchronous Checkpointing by Dedicated Checkpoint Threads
  In: Recent Advances in the Message Passing Interface, -: Springer-verlag, 2012, p. 289-290 (Lecture Notes in Computer Science, Vol.7490)
  ISBN: 978-3-642-33517-4
  DOI: 10.1007/978-3-642-33518-1_36
  URL: http://link.springer.com/chapter/10.1007/978-3-642-33518-1_36
• Schmid B., Tripal P., Winter Z., Palmisano R.:
  3Dscript.server: true server-side 3D animation of microscopy images using a natural language-based syntax
  In: Bioinformatics 37 (2021), p. 4901-4902
  ISSN: 1367-4803
  DOI: 10.1093/bioinformatics/btab462
• Baer A., Milicevic Z., Smith DM., Smith AS.:
  Water in an electric field does not dance alone: The relation between equilibrium structure, time dependent viscosity and molecular motions
  In: Journal of Molecular Liquids 282 (2019), p. 303-315
  ISSN: 0167-7322
  DOI: 10.1016/j.molliq.2019.02.055
• Shahzad F., Thies J., Kreutzer M., Zeiser T., Hager G., Wellein G.:
  CRAFT: A library for easier application-level Checkpoint/Restart and Automatic Fault Tolerance
  In: IEEE Transactions on Parallel and Distributed Systems (2018)
  ISSN: 1045-9219
  DOI: 10.1109/TPDS.2018.2866794
  URL: https://ieeexplore.ieee.org/document/8444763
• Wagner S., Sheikhi R., Kayatz F., Münsch M., Hauptmann M., Delgado A.:
  Fluid-structure-interaction simulations of forming-air impact thermoforming
  In: Polymer Engineering and Science (2022)
  ISSN: 0032-3888
  DOI: 10.1002/pen.25926
• Lenahan F., Zhai Z., Hewa Kankanamge CJK., Klein T., Fröba AP.:
  Viscosity and Interfacial Tension of Ternary Mixtures Consisting of Linear Alkanes, Alcohols, and/or Dissolved Gases Using Surface Light Scattering and Equilibrium Molecular Dynamics Simulations
  In: International Journal of Thermophysics 43 (2022), Article No.: ARTN 116
  ISSN: 0195-928X
  DOI: 10.1007/s10765-022-03040-x
• 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
• 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
• Klein T., Lenahan F., Zhai Z., Kerscher M., Jander JH., Koller TM., Rausch MH., Fröba AP.:
  Viscosity and Interfacial Tension of Binary Mixtures Consisting of Linear, Branched, Cyclic, or Oxygenated Hydrocarbons with Dissolved Gases Using Surface Light Scattering and Equilibrium Molecular Dynamics Simulations
  In: International Journal of Thermophysics 43 (2022), Article No.: 88
  ISSN: 0195-928X
  DOI: 10.1007/s10765-022-03012-1
• Afzal A., Hager G., Wellein G.:
  Analytic Modeling of Idle Waves in Parallel Programs: Communication, Cluster Topology, and Noise Impact
  36th International Conference on High Performance Computing, ISC High Performance 2021 (Virtual, Online, 2021-06-24 - 2021-07-02)
  In: Bradford L. Chamberlain, Bradford L. Chamberlain, Ana-Lucia Varbanescu, Hatem Ltaief, Piotr Luszczek (ed.): Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2021
  DOI: 10.1007/978-3-030-78713-4_19
• Ambekar AS., Schwarzmeier C., Rüde U., Buwa V.:
  Particle‐resolved turbulent flow in a packed bed: RANS, LES, and DNS simulations
  In: AIChE Journal (2022)
  ISSN: 0001-1541
  DOI: 10.1002/aic.17615
• Hornich J., Hager G., Pflaum C.:
  Efficient optical simulation of nano structures in thin-film solar cells
  DOI: 10.1117/12.2312545
• Kerscher M., Klein T., Schulz P., Veroutis E., Dürr S., Preuster P., Koller TM., Rausch MH., Economou IG., Wasserscheid P., Fröba AP.:
  Thermophysical properties of diphenylmethane and dicyclohexylmethane as a reference liquid organic hydrogen carrier system from experiments and molecular simulations
  In: International Journal of Hydrogen Energy 45 (2020), p. 28903-28919
  ISSN: 0360-3199
  DOI: 10.1016/j.ijhydene.2020.07.261
• Shahzad F., Wittmann M., Zeiser T., Hager G., Wellein G.:
  An Evaluation of Different I/O Techniques for Checkpoint/Restart
  2013 IEEE 27th International Parallel and Distributed Processing Symposium Workshops & PhD Forum (Boston, MA, USA, 2013-05-20 - 2013-05-24)
  In: Parallel and Distributed Processing Symposium Workshops PhD Forum (IPDPSW), 2013 IEEE 27th International, n.a.: 2013
  DOI: 10.1109/IPDPSW.2013.145
• Shahzad F., Wittmann M., Kreutzer M., Zeiser T., Hager G., Wellein G.:
  A survey of checkpoint/restart techniques on distributed memory systems
  In: Parallel Processing Letters 23 (2013), p. 1340011-1340030
  ISSN: 0129-6264
  DOI: 10.1142/S0129626413400112
  URL: http://www.worldscientific.com/doi/abs/10.1142/S0129626413400112
• Bauer U., Mohr S., Döpper T., Bachmann P., Späth F., Düll F., Schwarz M., Brummel O., Fromm L., Pinkert U., Görling A., Hirsch A., Bachmann J., Steinrück HP., Libuda J., Papp C.:
  Catalytically Triggered Energy Release from Strained Organic Molecules: The Surface Chemistry of Quadricyclane and Norbornadiene on Pt(111)
  In: Chemistry - A European Journal 23 (2017), p. 1613-1622
  ISSN: 0947-6539
  DOI: 10.1002/chem.201604443
• Fey S., Kapfer S., Schmidt KP.:
  Quantum Criticality of Two-Dimensional Quantum Magnets with Long-Range Interactions
  In: Physical Review Letters 122 (2019), Article No.: 017203
  ISSN: 0031-9007
  DOI: 10.1103/PhysRevLett.122.017203
• 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
• 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
• 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
• Gleichweit C., Neiß C., Maisel S., Bauer U., Späth F., Höfert O., Vollnhals F., Drost M., Marbach H., Görling A., Steinrück HP., Papp C.:
  Comparative study of the carbide-modified surfaces C/Mo(110) and C/Mo(100) using high-resolution x-ray photoelectron spectroscopy
  In: Physical Review B 92 (2015), p. 014114
  ISSN: 0163-1829
  DOI: 10.1103/PhysRevB.92.014114
• Piszko M., Lenahan F., Hahn S., Rausch MH., Koller TM., Klein T., Fröba AP.:
  Diffusivities in Binary Mixtures of n-Hexane or 1-Hexanol with Dissolved CH4, Ne, Kr, R143a, SF6, or R236fa Close to Infinite Dilution
  In: Journal of Chemical and Engineering Data 66 (2021), p. 2218-2232
  ISSN: 0021-9568
  DOI: 10.1021/acs.jced.1c00084
• 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
• Shahzad F., Kreutzer M., Zeiser T., Machado R., Pieper A., Hager G., Wellein G.:
  Building a Fault Tolerant Application Using the GASPI Communication Layer
  the 1st International Workshop on Fault-Tolerant Systems (Chicago, IL, 2015-09-08 - 2015-09-11)
  In: Proceedings of FTS 2015, in conjunction with IEEE Cluster 2015: 2015
  DOI: 10.1109/CLUSTER.2015.106
• Zhao W., Pfaller S.:
  The Capriccio method: a scale bridging approach for polymers extended towards inelasticity
  In: Proceedings in Applied Mathematics and Mechanics 20 (2021)
  ISSN: 1617-7061
  DOI: 10.1002/pamm.202000301
• Mölg T., Maussion F., Collier S., Chiang JC., Scherer D.:
  Prominent Midlatitude Circulation Signature in High Asia's Surface Climate During Monsoon
  In: Journal of Geophysical Research: Atmospheres (2017)
  ISSN: 2169-897X
• Träg J., Duchstein P., Hennemann M., Clark T., Guldi DM., Zahn D.:
  Size-Dependent Local Ordering in Melanin Aggregates and Its Implication on Optical Properties
  In: Journal of Physical Chemistry A (2019)
  ISSN: 1520-5215
  DOI: 10.1021/acs.jpca.9b08722
• Munz D., Grünwald A.:
  How to tame a palladium terminal imido
  In: Journal of Organometallic Chemistry 864 (2018), p. 26-36
  ISSN: 0022-328X
  DOI: 10.1016/j.jorganchem.2017.12.034
• Xiang F., Schmitt T., Raschmann M., Schneider MA.:
  Adsorption and self-assembly of porphyrins on ultrathin CoO films on Ir(100)
  In: Beilstein Journal of Nanotechnology 11 (2020), p. 1516-1524
  ISSN: 2190-4286
  DOI: 10.3762/bjnano.11.134
• Klein T., Wu W., Rausch MH., Giraudet C., Koller TM., Fröba AP.:
  Influence of Liquid Structure on Fickian Diffusion in Binary Mixtures of n-Hexane and Carbon Dioxide Probed by Dynamic Light Scattering, Raman Spectroscopy, and Molecular Dynamics Simulations
  In: Journal of Physical Chemistry B 122 (2018), p. 7122-7133
  ISSN: 1520-6106
  DOI: 10.1021/acs.jpcb.8b03568
• Classen A., Pöschel R., di Filippo G., Fauster T., Malcioglu O., Bockstedte MG.:
  Electronic structure of tetraphenylporphyrin layers on Ag(100)
  In: Physical Review B 95 (2017), p. 115414
  ISSN: 0163-1829
  DOI: 10.1103/PhysRevB.95.115414
  URL: http://link.aps.org/doi/10.1103/PhysRevB.95.115414
• Ascherl L., Sick T., Margraf J., Lapidus SH., Calik M., Hettstedt C., Karaghiosoff K., Doeblinger M., Clark T., Chapman KW., Auras F., Bein T.:
  Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks
  In: Nature Chemistry 8 (2016), p. 310-316
  ISSN: 1755-4330
  DOI: 10.1038/NCHEM.2444
• Rettinger C., Rüde U.:
  A comparative study of fluid-particle coupling methods for fully resolved lattice Boltzmann simulations
  In: Computers & Fluids (2017), p. 74-89
  ISSN: 0045-7930
  DOI: 10.1016/j.compfluid.2017.05.033
  URL: http://www.sciencedirect.com/science/article/pii/S0045793017302086
• Rybak I., Schwarzmeier C., Eggenweiler E., Rüde U.:
  Validation and calibration of coupled porous-medium and free-flow problems using pore-scale resolved models
  In: Computational Geosciences (2020)
  ISSN: 1420-0597
  DOI: 10.1007/s10596-020-09994-x
  URL: https://link.springer.com/article/10.1007/s10596-020-09994-x
• Zhang H., Pluhackova K., Jiang Z., Böckmann R.:
  Binding Characteristics of Sphingosine-1-Phosphate to ApoM hints to Assisted Release Mechanism via the ApoM Calyx-Opening.
  In: Scientific Reports 6 (2016), p. 30655
  ISSN: 2045-2322
  DOI: 10.1038/srep30655
• Wu W., Klein T., Kerscher M., Rausch MH., Koller TM., Giraudet C., Fröba AP.:
  Mutual and Thermal Diffusivities as Well as Fluid-Phase Equilibria of Mixtures of 1-Hexanol and Carbon Dioxide
  In: Journal of Physical Chemistry B 124 (2020), p. 2482-2494
  ISSN: 1520-6106
  DOI: 10.1021/acs.jpcb.0c00646
• Mahringer A., Doeblinger M., Hennemann M., Gruber C., Fehn D., Scheurle PI., Hosseini P., Santourian I., Schirmacher A., Rotter JM., Wittstock G., Meyer K., Clark T., Bein T., Medina DD.:
  An Electrically Conducting Three-Dimensional Iron-Catecholate Porous Framework
  In: Angewandte Chemie International Edition (2021)
  ISSN: 1433-7851
  DOI: 10.1002/anie.202102670
• Sadeghi H., Kniesburges S., Kaltenbacher M., Schützenberger A., Döllinger M.:
  Computational Models of Laryngeal Aerodynamics: Potentials and Numerical Costs
  In: Journal of Voice 33 (2019), p. 385-400
  ISSN: 0892-1997
  DOI: 10.1016/j.jvoice.2018.01.001
• 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
• 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
• Hansmann MM., Melaimi M., Munz D., Bertrand G.:
  Modular Approach to Kekulé Diradicaloids Derived from Cyclic (Alkyl)(amino)carbenes
  In: Journal of the American Chemical Society 140 (2018), p. 2546 - 2554
  ISSN: 1520-5126
• Prakash A., Guenole J., Wang J., Müller J., Spiecker E., Mills MJ., Povstugar I., Choi P., Raabe D., Bitzek E.:
  Atom probe informed simulations of dislocation-precipitate interactions reveal the importance of local interface curvature
  In: Acta Materialia 92 (2015), p. 33-45
  ISSN: 1359-6454
  DOI: 10.1016/j.actamat.2015.03.050
• 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
• Schmidt P., Kerscher M., Klein T., Jander JH., Bioucas F., Rüde T., Li S., Stadelmaier M., Hanyon S., Fathalla R., Bösmann A., Preuster P., Wasserscheid P., Koller TM., Rausch MH., Fröba AP.:
  Effect of the degree of hydrogenation on the viscosity, surface tension, and density of the liquid organic hydrogen carrier system based on diphenylmethane
  In: International Journal of Hydrogen Energy 47 (2022), p. 6111-6130
  ISSN: 0360-3199
  DOI: 10.1016/j.ijhydene.2021.11.198
• Munz D.:
  Pushing Electrons - Which Carbene Ligand for Which Application?
  In: Organometallics 37 (2018), p. 275-289
  ISSN: 0276-7333
  DOI: 10.1021/acs.organomet.7b00720
• Wu W., Klein T., Kerscher M., Rausch MH., Koller TM., Giraudet C., Fröba AP.:
  Diffusivities in 1-alcohols containing dissolved H2, He, N2, CO, or CO2 close to infinite dilution
  In: Journal of Physical Chemistry B 123 (2019), p. 8777–8790
  ISSN: 1520-6106
  DOI: 10.1021/acs.jpcb.9b06211
• Nasiri S., Zaiser M.:
  Rupture of graphene sheets with randomly distributed defects
  In: AIMS Materials Science 3 (2016), p. 1340-1349
  ISSN: 2372-0468
  DOI: 10.3934/matersci.2016.4.1340
• Bauer M., Eibl S., Godenschwager C., Kohl N., Kuron M., Rettinger C., Schornbaum F., Schwarzmeier C., Thönnes D., Köstler H., Rüde U.:
  WALBERLA: A block-structured high-performance framework for multiphysics simulations
  In: Computers & Mathematics with Applications (2020)
  ISSN: 0898-1221
  DOI: 10.1016/j.camwa.2020.01.007
• Klein T., Lenahan F., Kerscher M., Jander JH., Rausch MH., Koller TM., Fröba AP.:
  Viscosity and Interfacial Tension of Binary Mixtures of n-Hexadecane with Dissolved Gases Using Surface Light Scattering and Equilibrium Molecular Dynamics Simulations
  In: Journal of Chemical and Engineering Data 66 (2021), p. 3205-3218
  ISSN: 0021-9568
  DOI: 10.1021/acs.jced.1c00289
• Munz D.:
  How to tame a palladium terminal oxo
  In: Journal of Chemical Sciences 9 (2018), p. 1155-1167
  ISSN: 0974-3626
  DOI: 10.1039/c7sc05034h
• 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
• Wittmann M., Hager G., Zeiser T., Treibig J., Wellein G.:
  Chip-level and multi-node analysis of energy-optimized lattice Boltzmann CFD simulations
  In: Concurrency and Computation-Practice & Experience (2015), p. 1-5
  ISSN: 1532-0626
  DOI: 10.1002/cpe.3489
  URL: http://onlinelibrary.wiley.com/doi/10.1002/cpe.3489/full
• Weber M., Wittmann J., Burger A., Malcioglu O., Segarra-Marti J., Hirsch A., Coto PB., Bockstedte M., Costa RD.:
  From White to Red: Electric-Field Dependent Chromaticity of Light-Emitting Electrochemical Cells based on Archetypal Porphyrins
  In: Advanced Functional Materials 26 (2016), p. 6737-6750
  ISSN: 1616-301X
  DOI: 10.1002/adfm.201602252
• Adelhardt P., Koziol J., Schellenberger A., Schmidt KP.:
  Quantum criticality and excitations of a long-range anisotropic XY chain in a transverse field
  In: Physical Review B 102 (2020)
  ISSN: 0163-1829
  DOI: 10.1103/PhysRevB.102.174424
• Kerscher M., Klein T., Preuster P., Wasserscheid P., Koller TM., Rausch MH., Fröba AP.:
  Influence of dissolved hydrogen on the viscosity and interfacial tension of the liquid organic hydrogen carrier system based on diphenylmethane by surface light scattering and molecular dynamics simulations
  In: International Journal of Hydrogen Energy 47 (2022), p. 39163-39178
  ISSN: 0360-3199
  DOI: 10.1016/j.ijhydene.2022.09.078
• Alvermann A., Basermann A., Bungartz HJ., Carbogno C., Ernst D., Fehske H., Futamura Y., Galgon M., Hager G., Huber S., Huckle T., Ida A., Imakura A., Kawai M., Köcher S., Kreutzer M., Kus P., Lang B., Lederer H., Manin V., Marek A., Nakajima K., Nemec L., Reuter K., Rippl M., Röhrig-Zöllner M., Sakurai T., Scheffler M., Scheurer C., Shahzad F., Simoes Brambila D., Thies J., Wellein G.:
  Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects
  In: Japan Journal of Industrial and Applied Mathematics (2019)
  ISSN: 0916-7005
  DOI: 10.1007/s13160-019-00360-8
• Vučemilović-Alagić N., Banhatti RD., Stepic R., Wick C., Berger D., Gaimann MU., Baer A., Harting J., Smith DM., Smith AS.:
  Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces
  In: Journal of Colloid and Interface Science 553 (2019), p. 350-363
  ISSN: 0021-9797
  DOI: 10.1016/j.jcis.2019.06.017

• 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

• A3 Multiscale Modeling and Simulation

• 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
• Kleinert T., Grimm V., Schmidt M.:
  Outer Approximation for Global Optimization of Mixed-Integer Quadratic Bilevel Problems
  In: Mathematical Programming (2021)
  ISSN: 1436-4646
  DOI: 10.1007/s10107-020-01601-2
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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/
• 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
• 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
• Grübel J., Kleinert T., Krebs V., Orlinskaya G., Schewe L., Schmidt M., Thürauf J.:
  On Electricity Market Equilibria with Storages: 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
• 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
• 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
• 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
• 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
• 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

• Video-based Re-Identification for Animals
• International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)

• A3 Multiscale Modeling and Simulation

https://hpc.fau.de/systems-services/systems-documentation-instructions/clusters/tinygpu-cluster/;

• 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)
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• Balke S., Dittmar C., Müller M.:
  Ansätze zur datengetriebenen Transkription einstimmiger Jazzsoli
  In: Proceedings of the Deutsche Jahrestagung für Akustik (DAGA), München, Germany: 2018
• 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
• 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., 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
• 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
• 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
• 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
• 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
  DOI: 10.1371/journal.pone.0179740
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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

• 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

• A3 Multiscale Modeling and Simulation

https://hpc.fau.de/systems-services/systems-documentation-instructions/clusters/tinyfat-cluster/;

• 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

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

• A3 Multiscale Modeling and Simulation

• A3 Multiscale Modeling and Simulation

• A3 Multiscale Modeling and Simulation

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

• 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
• Kleinert T., Grimm V., Schmidt M.:
  Outer Approximation for Global Optimization of Mixed-Integer Quadratic Bilevel Problems
  In: Mathematical Programming (2021)
  ISSN: 1436-4646
  DOI: 10.1007/s10107-020-01601-2
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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/
• 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
• 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
• Grübel J., Kleinert T., Krebs V., Orlinskaya G., Schewe L., Schmidt M., Thürauf J.:
  On Electricity Market Equilibria with Storages: 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
• 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
• 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
• 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
• 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
• 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

• 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)
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• Balke S., Dittmar C., Müller M.:
  Ansätze zur datengetriebenen Transkription einstimmiger Jazzsoli
  In: Proceedings of the Deutsche Jahrestagung für Akustik (DAGA), München, Germany: 2018
• 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
• 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., 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
• 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
• 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
• 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
• 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
  DOI: 10.1371/journal.pone.0179740
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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
• 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