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Forschungsinfrastruktur des RRZE

Linux based HPC compute nodes with large main memory / High performance computer TinyFat
diverse: TinyFat-Cluster
Location: Erlangen
Linux based throughput computer / High performance computer Woody
diverse: Durchsatz-HPC-Cluster
Location: Erlangen
Linux based GPGPU computer / High performance computer TinyGPU
diverse: GPGPU-Cluster
Location: Erlangen
Linux-basierter Parallelrechner / HPC-Cluster Alex
Megware: GPU-Cluster 2022 (Constr. year 2022)
Location: Erlangen
Linux based parallel computer / High performance computer Emmy
NEC: HPC-Cluster 2013 (Constr. year 2013)
Location: Erlangen
Linux based parallel computer / High performance computer Fritz
Megware: Parallelrechner 2022 (Constr. year 2022)
Location: Erlangen
Linux based parallel computer / High performance computer Meggie
Megware: HPC-Cluster 2016 (Constr. year 2016)
Location: Erlangen

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

TinyFat addresses applications with the demand for large main memory and has nodes with three different types:

8 nodes with 2x 2x Intel Xeon E5-2643 v4 (“Broadwell”) @3.4 GHz = 12 cores/24 threads and 256 GB main memory
3 nodes with 2x Intel Xeon E5-2680 v4 (“Broadwell”) @2.4 GHz = 28 cores/56 threads and 512 GB main memory
36 nodes with 2x AMD Rome 7502 @2.5 GHz = 64 cores/128 threads and 512 GM main memory

All nodes have been purchased/financed by specific groups or special projects. These users have priority access and nodes may be reserved exclusively for them.

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

Linux based throughput computer / High performance computer Woody

The RRZE’s "Woody" is the preferred cluster for serial/single-node throughput jobs.

The cluster has changed significantly over time. You can find more about the history in the section about history. The current hardware configuration looks like this:

70 compute nodes (w11xx nodes) with Xeon E3-1240 v3 CPUs („Haswell“, 4 cores, HT disabled, 3,4 GHz base frequency), 8 GB RAM, 1 TB HDD – from 09/2013
64 compute nodes (w12xx/w13xx nodes) with Xeon E3-1240 v5 CPUs („Skylake“, 4 cores, HT disabled, 3,5 GHz base frequency), 32 GB RAM, 1 TB HDD – from 04/2016 and 01/2017
112 compute nodes (w14xx/w15xx nodes) with Xeon E3-1240 v6 CPUs („Kaby Lake“, 4 cores, HT disabled, 3,7 GHz base frequency), 32 GB RAM, 960 GB SDD – from Q3/2019

https://www.hpc.fau.de/systems-services/systems-documentation-instructions/clusters/woody-cluster/

Linux based GPGPU computer / High performance computer TinyGPU

TinyGPU addresses the increasing demand for GPGPU-accelerated HPC systems and has nodes with six different types of GPUs (mostly of consumer type):

7 nodes with 2x Intel Xeon E5-2620v4 („Broadwell“, 8 Cores@2.1 GHz); 64 GB main memory; 4x NVIDIA Gefroce GTX 1080 (8 GB memory); 1.8 TB SSD
10 nodes with 2x Intel Xeon E5-2620v4 („Broadwell“, 8 Cores@2.1 GHz); 64 GB main memory; 4x NVIDIA Geforce GTX 1080Ti (11 GB memory); 1.8 TB SSD
12 nodes with 2x Intel Xeon Gold 6134 („Skylake“, 8 Cores@3.2 GHz); 96 GB main memory; 4x NVIDIA Geforce RTX 2080 Ti (11 GB memory); 1.8 TB SSD
4 nodes with 2x Intel Xeon Gold 6134 („Skylake“, 8 Cores@3.2 GHz); 96 GB main memory; 4x NVIDIA Tesla V100 (32 GB memory); 2.9 TB SSD
7 nodes with 2x Intel Xeon Gold 6226R („Cascadelake“, 16 Cores@2.9 GHz); 394 GB main memory; 8x NVIDIA Geforce RTX3080 (10 GB memory); 3,8 TB SSD
8 nodes with 2x AMD Epyc 7662 („Rome“, 64 Cores@2,0 GHz); 512 GB main memory; 4x NVIDIA A100 SXM4/Nvlink; 6,4 TB SSD

45 out of the 48 nodes have been purchased/financed by specific groups or special projects. These users have priority access and nodes may be reserved exclusively for them.

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

Linux-basierter Parallelrechner / HPC-Cluster Alex

FAU’s Alex cluster (system integrator: Megware) is a high-performance compute resource with Nvidia GPGPU accelerators and partially high speed interconnect. It is intended for single and multi GPGPU workloads, e.g. from molecular dynamics, or machine learning. Alex serves for both, FAU’s basic Tier3 resources as well as NHR’s project resources.

2 front end nodes, each with two AMD EPYC 7713 “Milan” processors (64 cores per chip) running at 2.0 GHz with 256 MB Shared L3 cache per chip, 512 GB of RAM, and 100 GbE connection to RRZE’s network backbone but no GPGPUs.
8 GPGPU nodes, each with two AMD EPYC 7662 “Rome” processors (64 cores per chip) running at 2.0 GHz with 256 MB Shared L3 cache per chip, 512 GB of DDR4-RAM, four Nvidia A100 (each 40 GB HBM2 @ 1,555 GB/s; DGX board with NVLink; 9.7 TFlop/s in FP64 or 19.5 TFlop/s in FP32), one HDR200 Infiniband HCAs, 25 GbE, and 6 TB on local NVMe SSDs. (During the year 2021 and early 2022, these nodes have previously been part of TinyGPU.)
20 GPGPU nodes, each with two AMD EPYC 7713 “Milan” processors (64 cores per chip) running at 2.0 GHz with 256 MB Shared L3 cache per chip, 1,024 GB of DDR4-RAM, eight Nvidia A100 (each 40 GB HBM2 @ 1,555 GB/s; HGX board with NVLink; 9.7 TFlop/s in FP64 or 19.5 TFlop/s in FP32), two HDR200 Infiniband HCAs, 25 GbE, and 14 TB on local NVMe SSDs.
12 GPGPU nodes, each with two AMD EPYC 7713 “Milan” processors (64 cores per chip) running at 2.0 GHz with 256 MB Shared L3 cache per chip, 2,048 GB of DDR4-RAM, eight Nvidia A100 (each 80 GB HBM2 @ 1,555 GB/s; HGX board with NVLink; 9.7 TFlop/s in FP64 or 19.5 TFlop/s in FP32), two HDR200 Infiniband HCAs, 25 GbE, and 14 TB on local NVMe SSDs.
38 GPGPU nodes, each with two AMD EPYC 7713 “Milan” processors (64 cores per chip) running at 2.0 GHz with 256 MB Shared L3Cache per chip, 512 GB of DDR4-RAM, eight Nvidia A40 (each with 48 GB DDR6 @ 696 GB/s; 37.42 TFlop/s in FP32), 25 GbE, and 7 TB on local NVMe SSDs.

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

Linux based parallel computer / High performance computer Emmy

RRZE’s Emmy cluster (NEC) is a high-performance compute resource with high speed interconnect. It is intended for distributed-memory (MPI) or hybrid parallel programs with medium to high communication requirements.

560 compute nodes, each with two Xeon 2660v2 „Ivy Bridge“ chips (10 cores per chip + SMT) running at 2.2 GHz with 25 MB Shared Cache per chip and 64 GB of RAM.
2 front end nodes with the same CPUs as the compute nodes.
16 Nvidia K20 GPGPUs spread over 10 compute nodes plus 4 nodes each with a Nvidia V100/16GB GPGPU.
parallel filesystem (LXFS) with a capacity of 400 TB and an aggregated parallel I/O bandwidth of > 7000 MB/s
fat-tree InfiniBand interconnect fabric with 40 GBit/s bandwidth per link and direction
overall peak performance of ca. 234 TFlop/s (191 TFlop/s LINPACK, using only the CPUs).

The Emmy cluster is named after famous mathematician Emmy Noether who was born he

https://www.hpc.fau.de/systems-services/systems-documentation-instructions/clusters/emmy-cluster/

Linux based parallel computer / High performance computer Fritz

FAU’s Fritz cluster (system integrator: Megware) is a high-performance compute resource with high speed interconnect, i.e., a parallel computer. It is intended for multi-node parallel workloads. Fritz serves for both, FAU’s basic Tier3 resources as well as NHR’s project resources.

4 front end nodes with the same CPUs as the compute nodes but 512 GB of RAM, and 100 GbE connection to RRZE’s network backbone.
1 visualization node with the same CPUs as the compute nodes but 1024 GB of RAM, one Nvidia A16 GPU, 30 TB of local NVMe SSD storage, and 100 GbE connection to RRZE’s network backbone.
992 compute nodes with direct liquid cooling (DLC), each with two Intel Xeon Platinum 8360Y “Ice Lake” processors (36 cores per chip) running at a base frequency of 2.4 GHz and 54 MB Shared L3 cache per chip, 256 GB of DDR4-RAM.
Lustre-based parallel filesystem with a capacity of about 3,5 PB and an aggregated parallel I/O bandwidth of > 20 GB/s.
Blocking HDR100 Infiniband with up to 100 GBit/s bandwidth per link and direction. There are islands with 64 nodes (i.e. 4.608 cores). The blocking factor between islands is 1:4.

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

Linux based parallel computer / High performance computer Meggie

The RRZE’s Meggie cluster (manufacturer: Megware) is a high-performance compute resource with high speed interconnect. It is intended for distributed-memory (MPI) or hybrid parallel programs with medium to high communication requirements.

728 compute nodes, each with two Intel Xeon E5-2630v4 „Broadwell“ chips (10 cores per chip) running at 2.2 GHz with 25 MB Shared Cache per chip and 64 GB of RAM.
2 front end nodes with the same CPUs as the compute nodes but 128 GB of RAM.
Lustre-based parallel filesystem with a capacity of almost 1 PB and an aggregated parallel I/O bandwidth of > 9000 MB/s.
Intel OmniPath interconnect with up to 100 GBit/s bandwidth per link and direction.
Measured LINPACK performance of ~481 TFlop/s.

Meggie is a system that is designed for running parallel programs using significantly more than one node.

https://www.hpc.fau.de/systems-services/systems-documentation-instructions/clusters/meggie-cluster/

Publications using Meggie

Boonsawat P., Horn AHC., Steindl K., Baumer A., Joset P., Kraemer D., Bahr A., Ivanovski I., Cabello EM., Papik M., Zweier M., Oneda B., Sirleto P., Burkhardt T., Sticht H., Rauch A.:
Assessing clinical utility of preconception expanded carrier screening regarding residual risk for neurodevelopmental disorders
In: npj Genomic Medicine 7 (2022), Article No.: 45
ISSN: 2056-7944
DOI: 10.1038/s41525-022-00316-x
Steiner C., Fromm L., Gebhardt J., LIU Y., Heidenreich A., Hammer N., Görling A., Kivala M., Maier S.:
Host guest chemistry and supramolecular doping in triphenylamine-based covalent frameworks on Au(111)
In: Nanoscale 13 (2021), p. 9798-9807
ISSN: 2040-3364
DOI: 10.1039/d0nr09140e
Falk S., Kniesburges S., Schoder S., Jakubaß B., Maurerlehner P., Echternach M., Kaltenbacher M., Döllinger M.:
3D-FV-FE Aeroacoustic Larynx Model for Investigation of Functional Based Voice Disorders
In: Frontiers in Physiology 12 (2021), Article No.: 616985
ISSN: 1664-042X
DOI: 10.3389/fphys.2021.616985
Becker S., Nusser K., Oswald M.:
Aero-Vibro-Acoustic Wind Noise-Simulation Based on the Flow around a Car
In: SAE Technical Papers (2016)
ISSN: 0148-7191
DOI: 10.4271/2016-01-1804
Schmitt J., Kuckuk S., Köstler H.:
EvoStencils: a grammar-based genetic programming approach for constructing efficient geometric multigrid methods
In: Genetic Programming and Evolvable Machines (2021)
ISSN: 1389-2576
DOI: 10.1007/s10710-021-09412-w
URL: http://link.springer.com/article/10.1007/s10710-021-09412-w
Patel T., Wagenhäuser A., Eibel C., Hönig T., Zeiser T., Tiwari D.:
What does Power Consumption Behavior of HPC Jobs Reveal?: Demystifying, Quantifying, and Predicting Power Consumption Characteristics
34th IEEE International Parallel and Distributed Processing Symposium, IPDPS 2020 (New Orleans, LA, 2020-05-18 - 2020-05-22)
In: Proceedings - 2020 IEEE 34th International Parallel and Distributed Processing Symposium, IPDPS 2020 2020
DOI: 10.1109/IPDPS47924.2020.00087
Taccardi N., Grabau M., Debuschewitz J., Distaso M., Brandl M., Hock R., Maier F., Papp C., Erhard J., Neiß C., Peukert W., Görling A., Steinrück HP., Wasserscheid P.:
Gallium-rich Pd-Ga phases as supported liquid metal catalysts
In: Nature chemistry 9 (2017), p. 862-867
ISSN: 1755-4349
DOI: 10.1038/nchem.2822
Kettner M., Maisel S., Stumm C., Schwarz M., Schuschke C., Görling A., Libuda J.:
Pd-Ga model SCALMS: Characterization and stability of Pd single atom sites
In: Journal of Catalysis 369 (2019), p. 33-46
ISSN: 0021-9517
DOI: 10.1016/j.jcat.2018.10.027
Platzer K., Sticht H., Bupp C., Ganapathi M., Pereira EM., Le Guyader G., Bilan F., Henderson LB., Lemke JR., Taschenberger H., Brose N., Abou Jamra R., Wojcik SM.:
De Novo Missense Variants in SLC32A1 Cause a Developmental and Epileptic Encephalopathy Due to Impaired GABAergic Neurotransmission
In: Annals of Neurology (2022)
ISSN: 0364-5134
DOI: 10.1002/ana.26485
Wittkämper H., Maisel S., Wu M., Frisch J., Wilks RG., Grabau M., Spiecker E., Bär M., Görling A., Steinrück HP., Papp C.:
Oxidation induced restructuring of Rh-Ga SCALMS model catalyst systems
In: Journal of Chemical Physics 153 (2020), p. 104702-
ISSN: 0021-9606
DOI: 10.1063/5.0021647
Conrad M., Söldner C., Miao Y., Sticht H.:
Agonist binding and g protein coupling in histamine h2 receptor: A molecular dynamics study
In: International Journal of Molecular Sciences 21 (2020), p. 1-18
ISSN: 1422-0067
DOI: 10.3390/ijms21186693
Sadeghi H., Döllinger M., Kaltenbacher M., Kniesburges S.:
Aerodynamic impact of the ventricular folds in computational larynx models
In: Journal of the Acoustical Society of America 145 (2019), p. 2376-2387
ISSN: 0001-4966
DOI: 10.1121/1.5098775
Schuschke C., Fromm L., Träg J., Stumm C., Hohner C., Eschenbacher R., Grau S., Zahn D., Görling A., Bauer T., Libuda J.:
A Molecular View of the Ionic Liquid Catalyst Interface of SCILLs: Coverage-Dependent Adsorption Motifs of [C4C1Pyr][NTf2] on Pd Single Crystals and Nanoparticles
In: Journal of Physical Chemistry C (2021)
ISSN: 1932-7447
DOI: 10.1021/acs.jpcc.1c02131
Namakchian M., Kaßler K., Sticht H., Hensel M., Deiwick J.:
Structure-based functional analysis of effector protein SifA in living cells reveals motifs important for Salmonella intracellular proliferation
In: International Journal of Medical Microbiology 308 (2018), p. 84-96
ISSN: 1438-4221
DOI: 10.1016/j.ijmm.2017.09.004
Höring C., Conrad M., Söldner C., Wang J., Sticht H., Strasser A., Miao Y.:
Specific engineered G protein coupling to histamine receptors revealed from cellular assay experiments and accelerated molecular dynamics simulations
In: International Journal of Molecular Sciences 22 (2021), Article No.: 10047
ISSN: 1422-0067
DOI: 10.3390/ijms221810047
Duchstein P., Ectors P., Zahn D.:
Molecular simulations of crystal growth: From understanding to tailoring
In: Advances in Inorganic Chemistry 73 (2019), p. 507-529
ISSN: 0898-8838
DOI: 10.1016/bs.adioch.2018.11.004
Werner L., Rettinger C., Rüde U.:
Coupling fully resolved light particles with the lattice Boltzmann method on adaptively refined grids
In: International Journal For Numerical Methods in Fluids (2021)
ISSN: 0271-2091
DOI: 10.1002/fld.5034
Trushin E., Fromm L., Görling A.:
Assessment of the exact-exchange-only Kohn-Sham method for the calculation of band structures for transition metal oxide and metal halide perovskites
In: Physical Review B 100 (2019)
ISSN: 0163-1829
DOI: 10.1103/PhysRevB.100.075205
Sansotta S., Zahn D.:
Solvation structure and dynamics of Ag+ in aqueous ammonia solutions: A molecular simulation study
In: Journal of Chemical Physics 147 (2017), Article No.: 114506
ISSN: 0021-9606
DOI: 10.1063/1.5003654
Sadeghi H., Kniesburges S., Falk S., Kaltenbacher M., Schützenberger A., Döllinger M.:
Towards a clinically applicable computational larynx model
In: Applied Sciences 9 (2019), Article No.: 2288
ISSN: 2076-3417
DOI: 10.3390/app9112288
Kirsch S., Böckmann R.:
Coupling of Membrane Nanodomain Formation and Enhanced Electroporation near Phase Transition
In: Biophysical Journal (2019)
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2019.04.024
Raman N., Maisel S., Grabau M., Taccardi N., Debuschewitz J., Wolf M., Wittkämper H., Bauer T., Wu M., Haumann M., Papp C., Görling A., Spiecker E., Libuda J., Steinrück HP., Wasserscheid P.:
Highly Effective Propane Dehydrogenation Using Ga-Rh Supported Catalytically Active Liquid Metal Solutions
In: ACS Catalysis (2019), p. 9499-9507
ISSN: 2155-5435
DOI: 10.1021/acscatal.9b02459
Wittkämper H., Hock R., Weißer M., Dallmann J., Vogel C., Raman N., Tacardi N., Haumann M., Wasserscheid P., Hsieh TE., Maisel S., Moritz M., Wichmann C., Frisch J., Gorgoi M., Wilks RG., Bär M., Wu M., Spiecker E., Görling A., Unruh T., Steinrück HP., Papp C.:
Isolated Rh atoms in dehydrogenation catalysis
In: Scientific Reports 13 (2023), p. 4458-
ISSN: 2045-2322
DOI: 10.1038/s41598-023-31157-y
Bauer T., Maisel S., Blaumeiser D., Vecchietti J., Taccardi N., Wasserscheid P., Bonivardi A., Görling A., Libuda J.:
Operando DRIFTS and DFT Study of Propane Dehydrogenation over Solid- and Liquid-Supported GaxPty Catalysts
In: ACS Catalysis 9 (2019), p. 2842-2853
ISSN: 2155-5435
DOI: 10.1021/acscatal.8b04578
Söldner C., Horn A., Sticht H.:
A Metadynamics-Based Protocol for the Determination of GPCR-Ligand Binding Modes
In: International Journal of Molecular Sciences 20 (2019)
ISSN: 1422-0067
DOI: 10.3390/ijms20081970
Pröschel M., Kraner M., Horn A., Schäfer L., Sonnewald U., Sticht H.:
Probing the potential of CnaB-type domains for the design of tag/catcher systems
In: PLoS ONE 12 (2017)
ISSN: 1932-6203
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
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
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
Fliedner A., Gregor A., Ferrazzi F., Ekici AB., Sticht H., Zweier C.:
Loss of PHF6 leads to aberrant development of human neuron-like cells
In: Scientific Reports 10 (2020), Article No.: 19030
ISSN: 2045-2322
DOI: 10.1038/s41598-020-75999-2
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
Wittkämper H., Maisel S., Moritz M., Grabau M., Görling A., Steinrück HP., Papp C.:
Temperature-dependent XPS studies on Ga-In alloys through the melting-point
In: Surface Science 717 (2022), Article No.: 122008
ISSN: 0039-6028
DOI: 10.1016/j.susc.2021.122008
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
Vintschger E., Kraemer D., Joset P., Horn A., Rauch A., Sticht H., Bachmann-Gagescu R.:
Challenges for the implementation of next generation sequencing-based expanded carrier screening: Lessons learned from the ciliopathies
In: European Journal of Human Genetics (2022)
ISSN: 1018-4813
DOI: 10.1038/s41431-022-01267-8
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
Adhikari R., Massicot S., Fromm L., Talwar T., Gezmis E., Meusel M., Bayer A., Jaekel S., Maier F., Görling A., Steinrück HP.:
Structure and Reactivity of the Ionic Liquid [C(1)C(1)Im][Tf2N] on Cu(111)
In: Topics in Catalysis (2023)
ISSN: 1022-5528
DOI: 10.1007/s11244-023-01801-y
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
Kratzer E., Schötz S., Maisel S., Blaumeiser D., Khan Antara S., Ewald L., Dotzel D., Haumann M., Görling A., Korth W., Jess A., Retzer T.:
Wilkinson-type catalysts in ionic liquids for hydrogenation of small alkenes: understanding and improving catalyst stability
In: Catalysis: Science and Technology 13 (2023), p. 2053-2069
ISSN: 2044-4753
DOI: 10.1039/d2cy02058k
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
Averdunk L., Sticht H., Surowy H., Luedecke HJ., Koch-Hogrebe M., Alsaif HS., Kahrizi K., Alzaidan H., Alawam BS., Tohary M., Kraus C., Endele S., Wadman E., Kaplan JD., Efthymiou S., Najmabadi H., Reis A., Alkuraya FS., Wieczorek D.:
The recurrent missense mutation p.(Arg367Trp) in YARS1 causes a distinct neurodevelopmental phenotype
In: Journal of Molecular Medicine (2021)
ISSN: 0946-2716
DOI: 10.1007/s00109-021-02124-9
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
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
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
Andernach M., Turton J., Mölg T.:
Modeling cloud properties over the 79 N Glacier (Nioghalvfjerdsfjorden, NE Greenland) for an intense summer melt period in 2019
In: Quarterly Journal of the Royal Meteorological Society (2022)
ISSN: 0035-9009
DOI: 10.1002/qj.4374
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), p. 1-27
ISSN: 2169-897X
DOI: 10.1029/2020JD034217
URL: https://agupubs.onlinelibrary.wiley.com/doi/full/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
Xiang F., Maisel S., Beniwal S., Akhmetov V., Ruppenstein C., Devarajulu M., Dörr A., Papaianina O., Görling A., Amsharov K., Maier S.:
Planar π-extended cycloparaphenylenes featuring an all-armchair edge topology
In: Nature Chemistry 1^4 (2022), p. 871-876
ISSN: 1755-4330
DOI: 10.1038/s41557-022-00968-3
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
Mölg T., Pickler C.:
A mid-troposphere perspective on the East African climate paradox
In: Environmental Research Letters 17 (2022), Article No.: 084041
ISSN: 1748-9318
DOI: 10.1088/1748-9326/ac8565
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
Meier A., Bänsch E., Frank F.:
Schur preconditioning of the Stokes equations in channel-dominated domains
In: Computer Methods in Applied Mechanics and Engineering 398 (2022)
ISSN: 0045-7825
DOI: 10.1016/j.cma.2022.115264
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
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
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
Kropac E., Mölg T., Teichert S.:
The potential of coralline algae as SST proxy and for climate model evaluation: A New Zealand case study
EGU General Assembly 2022 (Wien, 2022-05-23 - 2022-05-27)
DOI: 10.5194/egusphere-egu22-6353
URL: https://meetingorganizer.copernicus.org/EGU22/EGU22-6353.html
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
Gerber CB., Fliedner A., Bartsch O., Berland S., Dewenter M., Haug M., Hayes I., Marin-Reina P., Mark PR., Martinez-Castellano F., Maystadt I., Karadurmus D., Steindl K., Wiesener A., Zweier M., Sticht H., Zweier C.:
Further characterization of Borjeson-Forssman-Lehmann syndrome in females due to de novo variants in PHF6
In: Clinical Genetics (2022)
ISSN: 0009-9163
DOI: 10.1111/cge.14173
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
Hilpert F., Liao PC., Franz E., Koch V., Fromm L., Topraksal E., Görling A., Smith AS., Barr M., Bachmann J., Brummel O., Libuda J.:
Mechanistic Insight into Solution-Based Atomic Layer Deposition of CuSCN Provided by In Situ and Ex Situ Methods
In: ACS Applied Materials and Interfaces (2023), p. 19536–19544
ISSN: 1944-8244
DOI: 10.1021/acsami.2c16943
Yang T., Yang J., Deng X., Franz E., Fromm L., Taccardi N., Liu Z., Görling A., Wasserscheid P., Brummel O., Libuda J.:
Modifying the Electrocatalytic Selectivity of Oxidation Reactions with Ionic Liquids
In: Angewandte Chemie International Edition (2022)
ISSN: 1433-7851
DOI: 10.1002/anie.202202957
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
Zanoni P., Steindl K., Sticht H., Oneda B., Joset P., Ivanovski I., Horn AH., Cabello EM., Laube J., Zweier M., Baumer A., Rauch A., Khan N.:
The genetic landscape and clinical implication of pediatric Moyamoya angiopathy in an international cohort
In: European Journal of Human Genetics (2023)
ISSN: 1018-4813
DOI: 10.1038/s41431-023-01320-0
Socher E., Conrad M., Heger L., Paulsen F., Sticht H., Zunke F., Arnold P.:
Mutations in the B.1.1.7 SARS-CoV-2 Spike Protein Reduce Receptor-Binding Affinity and Induce a Flexible Link to the Fusion Peptide
In: Biomedicines 9 (2021)
ISSN: 2227-9059
DOI: 10.3390/biomedicines9050525
URL: https://www.mdpi.com/2227-9059/9/5/525/xml
Peters B., Stein J., Klingl S., Sander N., Sandmann A., Taccardi N., Sticht H., Gerlach R., Muller Y., Hensel M.:
Structural and functional dissection reveals distinct roles of Ca2+-binding sites in the giant adhesin SiiE of Salmonella enterica
In: PLoS Pathogens 13 (2017), Article No.: e1006418
ISSN: 1553-7366
DOI: 10.1371/journal.ppat.1006418
URL: https://journals.plos.org/plospathogens/article?id=10.1371/journal.ppat.1006418
Kicuntod J., Alkhashrom S., Häge S., Diewald B., Müller R., Hahn F., Lischka P., Sticht H., Eichler J., Marschall M.:
Properties of Oligomeric Interaction of the Cytomegalovirus Core Nuclear Egress Complex (NEC) and Its Sensitivity to an NEC Inhibitory Small Molecule
In: Viruses 13 (2021)
ISSN: 1999-4915
DOI: 10.3390/v13030462
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
Reichstein J., Schötz S., Macht M., Maisel S., Stockinger N., Cuadrado Collados C., Schubert K., Blaumeiser D., Wintzheimer S., Görling A., Thommes M., Zahn D., Libuda J., Bauer T., Mandel K.:
Supraparticles for Bare-Eye H2 Indication and Monitoring: Design, Working Principle, and Molecular Mobility
In: Advanced Functional Materials 32 (2022), Article No.: 2112379
ISSN: 1616-301X
DOI: 10.1002/adfm.202112379
URL: https://onlinelibrary.wiley.com/doi/10.1002/adfm.202112379
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
Fickenscher G., Fromm L., Görling A., Libuda J.:
Atomic Layer Deposition of HfS2 on Oxide Interfaces: A Model Study on the Initial Nucleation Processes
In: Journal of Physical Chemistry C 126 (2022), p. 21596-21605
ISSN: 1932-7447
DOI: 10.1021/acs.jpcc.2c06293
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
Appelhof B., Wagner M., Hoefele J., Heinze A., Roser T., Koch-Hogrebe M., Roosendaal SD., Dehghani M., Mehrjardi MYV., Torti E., Houlden H., Maroofian R., Rajabi F., Sticht H., Baas F., Wieczorek D., Abou Jamra R.:
Pontocerebellar hypoplasia due to bi-allelic variants in MINPP1
In: European Journal of Human Genetics 29 (2021), p. 411-421
ISSN: 1018-4813
DOI: 10.1038/s41431-020-00749-x
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
Söldner C., Sticht H., Horn A.:
Role of the N-terminus for the stability of an amyloid-β fibril with three-fold symmetry
In: PLoS ONE 12 (2017)
ISSN: 1932-6203
DOI: 10.1371/journal.pone.0186347
Socher E., Conrad M., Heger L., Paulsen F., Sticht H., Zunke F., Arnold P.:
Computational decomposition reveals reshaping of the SARS‐CoV‐2–ACE2 interface among viral variants expressing the N501Y mutation
In: Journal of Cellular Biochemistry (2021)
ISSN: 0730-2312
DOI: 10.1002/jcb.30142
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
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
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
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
Rohracker M., Kumar P., Mergheim J.:
A comparative assessment of different adaptive spatial refinement strategies in phase-field fracture models for brittle fracture
In: Forces in Mechanics 10 (2023), p. 100157
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100157
URL: https://www.sciencedirect.com/science/article/pii/S2666359722000853

Research projects using Meggie

Research fields using Meggie

Publications using Emmy

Hewa Kankanamge CJK., Lenahan F., Klein T., Fröba AP.:
Viscosity and Interfacial Tension of Binary Mixtures Consisting of an n-Alkane, Branched Alkane, Primary Alcohol, or Branched Alcohol and a Dissolved Gas Using Equilibrium Molecular Dynamics Simulations
In: International Journal of Thermophysics 43 (2022), Article No.: ARTN 112
ISSN: 0195-928X
DOI: 10.1007/s10765-022-03038-5
Bauer U., Fromm L., Weiß C., Späth F., Bachmann P., Düll F., Steinhauer J., Matysik S., Pominov A., Görling A., Hirsch A., Steinrück HP., Papp C.:
Surface chemistry of 2,3-dibromosubstituted norbornadiene/quadricyclane as molecular solar thermal energy storage system on Ni(111)
In: Journal of Chemical Physics 150 (2019), Article No.: 184706
ISSN: 0021-9606
DOI: 10.1063/1.5095583
Wittmann M., Hager G., Wellein G., Zeiser T., Krammer B.:
MPC and CoArray Fortran: Alternatives to classic MPI implementations on the examples of scalable lattice boltzmann flow solvers
15th Results and Review Workshop on High Performance Computing in Science and Engineering, HLRS 2012 (Stuttgart)
DOI: 10.1007/978-3-642-33374-3_27
Kißlinger T., Raabgrund A., Geldiyev B., Ammon MM., Rieger J., Hauner J., Hammer L., Fauster T., Schneider MA.:
CuTe chains on Cu(111) by deposition of one-third of a monolayer of Te: Atomic and electronic structure
In: Physical Review B 102 (2020), Article No.: 155422
ISSN: 0163-1829
DOI: 10.1103/PhysRevB.102.155422
Koller TM., Yan S., Steininger C., Klein T., Fröba AP.:
Interfacial Tension and Liquid Viscosity of Binary Mixtures of n-Hexane, n-Decane, or 1-Hexanol with Carbon Dioxide by Molecular Dynamics Simulations and Surface Light Scattering
In: International Journal of Thermophysics 40 (2019), Article No.: 79
ISSN: 0195-928X
DOI: 10.1007/s10765-019-2544-y
Giraudet C., Klein T., Zhao G., Rausch MH., Koller TM., Fröba AP.:
Thermal, Mutual, and Self-Diffusivities of Binary Liquid Mixtures Consisting of Gases Dissolved in n-Alkanes at Infinite Dilution
In: Journal of Physical Chemistry B 122 (2018), p. 3163-3175
ISSN: 1520-6106
DOI: 10.1021/acs.jpcb.8b00733
Ammon M., Raabgrund A., Schneider MA.:
Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films
In: Surface Science 720 (2022), Article No.: 122044
ISSN: 0039-6028
DOI: 10.1016/j.susc.2022.122044
Rettinger C., Godenschwager C., Eibl S., Preclik T., Schruff T., Frings RM., Rüde U.:
Fully Resolved Simulations of Dune Formation in Riverbeds
In: Kunkel JM, Yokota R, Balaji P, Keyes D (ed.): High Performance Computing: 32nd International Conference, ISC High Performance 2017, Frankfurt, Germany, June 18-22, 2017, Proceedings, Cham: Springer International Publishing, 2017, p. 3-21
ISBN: 978-3-319-58667-0
DOI: 10.1007/978-3-319-58667-0_1
Piszko M., Lenahan F., Friedl L., Klein T., Fröba AP.:
Mutual and Thermal Diffusivities in Mixtures of Cyclohexane, n-Hexadecane, n-Octacosane, or n-Hexanoic Acid with Carbon Dioxide Obtained by Dynamic Light Scattering and Molecular Dynamics Simulations
In: Journal of Chemical and Engineering Data 67 (2022), p. 3059-3076
ISSN: 0021-9568
DOI: 10.1021/acs.jced.2c00487
Fattahi E., Waluga C., Wohlmuth BI., Rüde U., Manhart M., Helmig R.:
Lattice Boltzmann methods in porous media simulations: From laminar to turbulent flow
In: Computers & Fluids 140 (2016), p. 247-259
ISSN: 0045-7930
DOI: 10.1016/j.compfluid.2016.10.007
URL: http://www.sciencedirect.com/science/article/pii/S0045793016303061
Wittmann M., Zeiser T., Hager G., Wellein G.:
Modeling and analyzing performance for highly optimized propagation steps of the lattice Boltzmann method on sparse lattices
(2014)
Open Access: http://arxiv.org/abs/1410.0412
URL: https://arxiv.org/abs/1410.0412
Becker S., Nusser K., Oswald M.:
Aero-Vibro-Acoustic Wind Noise-Simulation Based on the Flow around a Car
In: SAE Technical Papers (2016)
ISSN: 0148-7191
DOI: 10.4271/2016-01-1804
Schmitt J., Kuckuk S., Köstler H.:
EvoStencils: a grammar-based genetic programming approach for constructing efficient geometric multigrid methods
In: Genetic Programming and Evolvable Machines (2021)
ISSN: 1389-2576
DOI: 10.1007/s10710-021-09412-w
URL: http://link.springer.com/article/10.1007/s10710-021-09412-w
Wittmann M., Zeiser T., Hager G., Wellein G.:
Comparison of Different Propagation Steps for Lattice Boltzmann Methods
In: Computers & Mathematics with Applications 65 (2013), p. 924-935
ISSN: 0898-1221
DOI: 10.1016/j.camwa.2012.05.002
URL: http://www.sciencedirect.com/science/article/pii/S0898122112003835
Patel T., Wagenhäuser A., Eibel C., Hönig T., Zeiser T., Tiwari D.:
What does Power Consumption Behavior of HPC Jobs Reveal?: Demystifying, Quantifying, and Predicting Power Consumption Characteristics
34th IEEE International Parallel and Distributed Processing Symposium, IPDPS 2020 (New Orleans, LA, 2020-05-18 - 2020-05-22)
In: Proceedings - 2020 IEEE 34th International Parallel and Distributed Processing Symposium, IPDPS 2020 2020
DOI: 10.1109/IPDPS47924.2020.00087
Möller J., Bitzek E.:
Fracture toughness and bond trapping of grain boundary cracks
In: Acta Materialia 73 (2014), p. 1-11
ISSN: 1359-6454
DOI: 10.1016/j.actamat.2014.03.035
Hanzevacki M., Čondić-Jurkić K., Banhatti RD., Smith AS., Smith DM.:
The Influence of Chemical Change on Protein Dynamics: A Case Study with Pyruvate Formate-Lyase
In: Chemistry - A European Journal (2019)
ISSN: 0947-6539
DOI: 10.1002/chem.201900663
Malischewski M., Seppelt K., Sutter J., Munz D., Meyer K.:
A Ferrocene-Based Dicationic Iron(IV) Carbonyl Complex
In: Angewandte Chemie International Edition 57 (2018), p. 14597-14601
ISSN: 1433-7851
DOI: 10.1002/anie.201809464
Zhao W., Steinmann P., Pfaller S.:
A particle‐continuum coupling method for multiscale simulations of viscoelastic‐viscoplastic amorphous glassy polymers
In: International Journal for Numerical Methods in Engineering (2021)
ISSN: 0029-5981
DOI: 10.1002/nme.6836
Hornich J., Pflaum C., Brabec C., Forberich K.:
Numerical study of plasmonic absorption enhancement in semiconductor absorbers by metallic nanoparticles
In: Journal of Applied Physics 120 (2016), Article No.: 113102
ISSN: 1089-7550
DOI: 10.1063/1.4962459
Pluhackova K., Gahbauer S., Kranz F., Wassenaar T., Böckmann R.:
Dynamic Cholesterol-Conditioned Dimerization of the G Protein Coupled Chemokine Receptor Type 4.
In: PLoS Computational Biology 12 (2016), p. e1005169
ISSN: 1553-734X
DOI: 10.1371/journal.pcbi.1005169
Fürst J., Navarro FJ., Gillet-Chaulet F., Huss M., Moholdt G., Fettweis X., Lang C., Seehaus T., Ai S., Benham T., Benn D., Björnsson H., Dowdeswell J., Grabiec M., Kohler J., Lavrentiev I., Lindbäck K., Melvold K., Pettersson R., Rippin D., Saintenoy A., Sánchez-Gámez P., Schuler T., Sevestre H., Vasilenko E., Braun M.:
The ice‐free topography of Svalbard
In: Geophysical Research Letters 45 (2018), p. 11760-11769
ISSN: 0094-8276
DOI: 10.1029/2018GL079734
URL: https://agupubs.onlinelibrary.wiley.com/action/showCitFormats?doi=10.1029/2018GL079734
Lodermeyer A., Tautz M., Becker S., Döllinger M., Birk V., Kniesburges S.:
Aeroacoustic analysis of the human phonation process based on a hybrid acoustic PIV approach
In: Experiments in Fluids 59 (2018)
ISSN: 0723-4864
DOI: 10.1007/s00348-017-2469-9
URL: https://link.springer.com/article/10.1007/s00348-017-2469-9/fulltext.html
Sadeghi H., Döllinger M., Kaltenbacher M., Kniesburges S.:
Aerodynamic impact of the ventricular folds in computational larynx models
In: Journal of the Acoustical Society of America 145 (2019), p. 2376-2387
ISSN: 0001-4966
DOI: 10.1121/1.5098775
Lenahan F., Zikeli M., Rausch MH., Klein T., Fröba AP.:
Viscosity, Interfacial Tension, and Density of Binary-Liquid Mixtures of n-Hexadecane with n-Octacosane, 2,2,4,4,6,8,8-Heptamethylnonane, or 1-Hexadecanol at Temperatures between 298.15 and 573.15 K by Surface Light Scattering and Equilibrium Molecular Dynamics Simulations
In: Journal of Chemical and Engineering Data 66 (2021), p. 2264-2280
ISSN: 0021-9568
DOI: 10.1021/acs.jced.1c00108
Klein T., Yan S., Cui J., Magee JW., Kroenlein K., Rausch MH., Koller TM., Fröba AP.:
Liquid Viscosity and Surface Tension of n-Hexane, n-Octane, n-Decane, and n-Hexadecane up to 573 K by Surface Light Scattering
In: Journal of Chemical and Engineering Data 64 (2019), p. 4116-4131
ISSN: 0021-9568
DOI: 10.1021/acs.jced.9b00525
Shahzad F., Wittmann M., Kreutzer M., Zeiser T., Hager G., Wellein G.:
PGAS implementation of SpMVM and LBM with GPI
The 7th International Conference on PGAS Programming Models (Edinburgh, Scotland, UK)
In: Proceedings of the 7th International Conference on PGAS Programming Models, Edinburgh: 2013
Sadeghi H., Kniesburges S., Falk S., Kaltenbacher M., Schützenberger A., Döllinger M.:
Towards a clinically applicable computational larynx model
In: Applied Sciences 9 (2019), Article No.: 2288
ISSN: 2076-3417
DOI: 10.3390/app9112288
Helminger M., Wu B., Kollmann T., Benke D., Schwahn D., Pipich V., Faivre D., Zahn D., Coelfen H.:
Synthesis and Characterization of Gelatin-Based Magnetic Hydrogels
In: Advanced Functional Materials 24 (2014), p. 3187-3196
ISSN: 1616-301X
DOI: 10.1002/adfm.201303547
Klein T., Lenahan F., Kerscher M., Rausch MH., Economou IG., Koller TM., Fröba AP.:
Characterization of Long Linear and Branched Alkanes and Alcohols for Temperatures up to 573.15 K by Surface Light Scattering and Molecular Dynamics Simulations
In: Journal of Physical Chemistry B 124 (2020), p. 4146-4163
ISSN: 1520-6106
DOI: 10.1021/acs.jpcb.0c01740
Grünwald A., Orth N., Scheurer A., Heinemann FW., Pöthig A., Munz D.:
An Isolable Terminal Imido Complex of Palladium and Catalytic Implications
In: Angewandte Chemie International Edition (2018)
ISSN: 1433-7851
DOI: 10.1002/anie.201809152
Kißlinger T., Schneider MA., Hammer L.:
Submonolayer copper telluride phase on Cu(111): Ad-chain and trough formation
In: Physical Review B 104 (2021), Article No.: A53
ISSN: 0163-1829
DOI: 10.1103/PhysRevB.104.155426
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
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)
DOI: 10.1109/sbac-pad53543.2021.00014
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
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
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
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
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
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
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
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
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
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
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
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
Kumar P., Steinmann P., Mergheim J.:
A graded interphase enhanced phase-field approach for modeling fracture in polymer composites
In: Forces in Mechanics 9 (2022), Article No.: 100135
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100135
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
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
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
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
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
DOI: 10.1021/jacs.7b11183
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
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
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
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
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
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
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
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
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
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
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

Research projects using Emmy

Research fields using Emmy

A3 Multiscale Modeling and Simulation

Publications using Woody

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

Research projects using Woody

Research fields using Woody

A3 Multiscale Modeling and Simulation

TinyGPU

Linux based GPGPU computer / High performance computer TinyGPU

TinyGPU addresses the increasing demand for GPGPU-accelerated HPC systems and has nodes with six different types of GPUs (mostly of consumer type):

7 nodes with 2x Intel Xeon E5-2620v4 („Broadwell“, 8 Cores@2.1 GHz); 64 GB main memory; 4x NVIDIA Gefroce GTX 1080 (8 GB memory); 1.8 TB SSD
10 nodes with 2x Intel Xeon E5-2620v4 („Broadwell“, 8 Cores@2.1 GHz); 64 GB main memory; 4x NVIDIA Geforce GTX 1080Ti (11 GB memory); 1.8 TB SSD
12 nodes with 2x Intel Xeon Gold 6134 („Skylake“, 8 Cores@3.2 GHz); 96 GB main memory; 4x NVIDIA Geforce RTX 2080 Ti (11 GB memory); 1.8 TB SSD
4 nodes with 2x Intel Xeon Gold 6134 („Skylake“, 8 Cores@3.2 GHz); 96 GB main memory; 4x NVIDIA Tesla V100 (32 GB memory); 2.9 TB SSD
7 nodes with 2x Intel Xeon Gold 6226R („Cascadelake“, 16 Cores@2.9 GHz); 394 GB main memory; 8x NVIDIA Geforce RTX3080 (10 GB memory); 3,8 TB SSD
8 nodes with 2x AMD Epyc 7662 („Rome“, 64 Cores@2,0 GHz); 512 GB main memory; 4x NVIDIA A100 SXM4/Nvlink; 6,4 TB SSD

45 out of the 48 nodes have been purchased/financed by specific groups or special projects. These users have priority access and nodes may be reserved exclusively for them.

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

Publications using TinyGPU

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

Research projects using TinyGPU

Research fields using TinyGPU

A3 Multiscale Modeling and Simulation

TinyFAT

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

TinyFat addresses applications with the demand for large main memory and has nodes with three different types:

8 nodes with 2x 2x Intel Xeon E5-2643 v4 (“Broadwell”) @3.4 GHz = 12 cores/24 threads and 256 GB main memory
3 nodes with 2x Intel Xeon E5-2680 v4 (“Broadwell”) @2.4 GHz = 28 cores/56 threads and 512 GB main memory
36 nodes with 2x AMD Rome 7502 @2.5 GHz = 64 cores/128 threads and 512 GM main memory

All nodes have been purchased/financed by specific groups or special projects. These users have priority access and nodes may be reserved exclusively for them.

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

Publications using TinyFAT

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

Research projects using TinyFAT

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

Research fields using TinyFAT

-/-

Research fields using any HPC cluster (items occur multiple times if a field is mentioned for multiple clusters)

A3 Multiscale Modeling and Simulation

A3 Multiscale Modeling and Simulation

A3 Multiscale Modeling and Simulation

Pulications using any HPC cluster (items occur multiple times if a publication is liked to multiple clusters)

Kleinert T., Grimm V., Schmidt M.:
Outer Approximation for Global Optimization of Mixed-Integer Quadratic Bilevel Problems
In: Mathematical Programming (2021)
ISSN: 0025-5610
DOI: 10.1007/s10107-020-01601-2
Gambietz M., Nitschke M., Miehling J., Koelewijn A.:
What should a metabolic energy model look like? Sensitivity of metabolic energy model parameters during gait
9th World Congress of Biomechanics 2022 Taipei (Taipei, 2022-07-10 - 2022-07-14)
Reinhard PG., Dinh PM., Dundas D., Suraud E., Vincendon M.:
On the stability of hole states in molecules and clusters
In: European Physical Journal - Special Topics (2022)
ISSN: 1951-6355
DOI: 10.1140/epjs/s11734-022-00676-6
Gamler JT., Leonardi A., Sang X., Koczkur KM., Unocic RR., Engel M., Skrabalak SE.:
Effect of lattice mismatch and shell thickness on strain in core@shell nanocrystals
In: Nanoscale Advances (2020)
ISSN: 2516-0230
DOI: 10.1039/D0NA00061B
Gamler JT., Leonardi A., Ashberry HM., Daanen NN., Losovyj Y., Unocic RR., Engel M., Skrabalak SE.:
Achieving Highly Durable Random Alloy Nanocatalysts through Intermetallic Cores
In: ACS nano 13 (2019), p. 4008-4017
ISSN: 1936-0851
DOI: 10.1021/acsnano.8b08007
Hemauer F., Bauer U., Fromm L., Weiß C., Leng A., Bachmann P., Düll F., Steinhauer J., Schwaab V., Grzonka R., Hirsch A., Görling A., Steinrück HP., Papp C.:
Surface Chemistry of the Molecular Solar Thermal Energy Storage System 2,3-Dicyano-Norbornadiene/Quadricyclane on Ni(111)
In: ChemPhysChem (2022)
ISSN: 1439-4235
DOI: 10.1002/cphc.202200199
Heraud J., Vincendon M., Reinhard PG., Dinh PM., Suraud E.:
Emission and collisional correlation in far-off equilibrium quantum systems
In: European Physical Journal D 75 (2021), Article No.: 121
ISSN: 1434-6060
DOI: 10.1140/epjd/s10053-021-00132-5
Yang Z., Huber F., Krapf A., Merle B., Markl M., Schmidt M., Körner C.:
Revealing bulk metallic glass crystallization kinetics during laser powder bed fusion by a combination of experimental and numerical methods
In: Journal of Non-Crystalline Solids 619 (2023), Article No.: 122532
ISSN: 0022-3093
DOI: 10.1016/j.jnoncrysol.2023.122532
Yang Z., Markl M., Körner C.:
Comprehensive numerical investigation of laser powder bed fusion process conditions for bulk metallic glasses
In: Additive Manufacturing 81 (2024), Article No.: 104026
ISSN: 2214-7810
DOI: 10.1016/j.addma.2024.104026
Wang J., Mbah Chrameh F., Przybilla T., Apeleo Zubiri B., Spiecker E., Engel M., Vogel N.:
Magic number colloidal clusters as minimum free energy structures
In: Nature Communications 9 (2018), Article No.: 5259
ISSN: 2041-1723
DOI: 10.1038/s41467-018-07600-4
Reinhard PG., Nazarewicz W.:
Information content of the differences in the charge radii of mirror nuclei
In: Physical Review C - Nuclear Physics 105 (2022), Article No.: L021301
ISSN: 0556-2813
DOI: 10.1103/PhysRevC.105.L021301
Reinhard PG., Suraud E.:
Self-interaction-correction and electron removal energies
In: Theoretical Chemistry Accounts 140 (2021)
ISSN: 1432-881X
DOI: 10.1007/s00214-021-02753-w
Freiberger M., Minameyer M., Solymosi I., Frühwald S., Krug M., Xu Y., Hirsch A., Clark T., Guldi DM., von Delius M., Amsharov K., Görling A., Perez-Ojeda Rodriguez ME., Drewello T.:
Two Rings Around One Ball: Stability and Charge Localization of [1 : 1] and [2 : 1] Complex Ions of [10]CPP and C60/70[*]
In: Chemistry - A European Journal 29 (2022), Article No.: e202203734
ISSN: 0947-6539
DOI: 10.1002/chem.202203734
Dinh PM., Lacombe L., Reinhard PG., Suraud E., Vincendon M.:
On the inclusion of dissipation on top of mean-field approaches
In: European Physical Journal B 91 (2018), Article No.: 246
ISSN: 1434-6028
DOI: 10.1140/epjb/e2018-90147-0
Mansuroglu R., Eckstein T., Nützel L., Wilkinson S., Hartmann M.:
Variational Hamiltonian simulation for translational invariant systems via classical pre-processing
In: Quantum Science and Technology 8 (2023), Article No.: 025006
ISSN: 2058-9565
DOI: 10.1088/2058-9565/acb1d0
Nitschke M., Luckfiel T., Schlarb H., Dorschky E., Koelewijn A.:
Prediction of the effect of midsole stiffness and energy return using trajectory optimisation
15th biennial Footwear Biomechanics Symposium (Online, 2021-07-21 - 2021-07-23)
In: Footwear Science 2021
DOI: 10.1080/19424280.2021.1917684
URL: https://www.mad.tf.fau.de/files/2023/05/FBS_2021_SoftvsEnergy_Submission_AOM_Declaration.pdf
Reinhard PG., Roca-Maza X., Nazarewicz W.:
Combined Theoretical Analysis of the Parity-Violating Asymmetry for Ca 48 and Pb 208
In: Physical Review Letters 129 (2022), Article No.: 232501
ISSN: 0031-9007
DOI: 10.1103/PhysRevLett.129.232501
Fusek L., Kastenmeier M., Franz E., Fromm L., Görling A., Brummel O., Libuda J.:
Anchoring of porphyrins on atomically defined cobalt oxide: In-situ infrared spectroscopy at the electrified solid/liquid interface
In: Surface Science 718 (2022), Article No.: 122013
ISSN: 0039-6028
DOI: 10.1016/j.susc.2021.122013
Higgoda U., Hellmann R., Koller TM., Fröba AP.:
Self-diffusion coefficient and viscosity of methane and carbon dioxide via molecular dynamics simulations based on new ab initio-derived force fields
In: Fluid Phase Equilibria 481 (2019), p. 15-27
ISSN: 0378-3812
DOI: 10.1016/j.fluid.2018.10.011
Higgoda U., Hewa Kankanamge CJK., Hellmann R., Koller TM., Fröba AP.:
Fick diffusion coefficients of binary fluid mixtures consisting of methane, carbon dioxide, and propane via molecular dynamics simulations based on simplified pair-specific ab initio-derived force fields
In: Fluid Phase Equilibria 502 (2019), Article No.: 112257
ISSN: 0378-3812
DOI: 10.1016/j.fluid.2019.112257
Wang C., Nitschke M., Stefanyshyn D., Wannop JW., Luckfiel T., Schlarb H., Koelewijn A.:
Prediction of the effect of stack height on running biomechanics using optimal control simulation
Footwear Biomechanics Symposium (FBS) 2023 (Osaka, Japan, 2023-07-26 - 2023-07-28)
In: Footwear Science 2023
DOI: 10.1080/19424280.2023.2199295
Higgoda U., Hellmann R., Koller TM., Fröba AP.:
Enhancement of the predictive power of molecular dynamics simulations for the determination of self-diffusion coefficient and viscosity demonstrated for propane
In: Fluid Phase Equilibria 496 (2019), p. 69-79
ISSN: 0378-3812
DOI: 10.1016/j.fluid.2019.05.019
Minameyer M., Xu Y., Frühwald S., Görling A., von Delius M., Drewello T.:
Investigation of Cycloparaphenylenes (CPPs) and their Noncovalent Ring-in-Ring and Fullerene-in-Ring Complexes by (Matrix-Assisted) Laser Desorption/Ionization and Density Functional Theory
In: Chemistry - A European Journal (2020)
ISSN: 0947-6539
DOI: 10.1002/chem.202001503
Mai Dinh P., Vincendon M., Heraud J., Suraud E., Reinhard PG.:
Far Off Equilibrium Dynamics in Clusters and Molecules
In: Frontiers in Physics 8 (2020), Article No.: 27
ISSN: 2296-424X
DOI: 10.3389/fphy.2020.00027
Nitschke M., Mayer M., Dorschky E., Koelewijn A.:
How many sensors are enough? Trajectory optimization using sparse inertial sensor sets
9th World Congress of Biomechanics 2022 Taipei (Taipei, 2022-07-10 - 2022-07-14)
URL: https://www.youtube.com/watch?v=TznVCgK4DF0
Gasparini N., Camargo FV., Frühwald S., Nagahara T., Classen A., Roland S., Wadsworth A., Gregoriou VG., Chochos CL., Neher D., Salvador M., Baran D., McCulloch I., Görling A., Lüer L., Cerullo G., Brabec C.:
Adjusting the energy of interfacial states in organic photovoltaics for maximum efficiency
In: Nature Communications 12 (2021), Article No.: 1772
ISSN: 2041-1723
DOI: 10.1038/s41467-021-22032-3
Leonardi A., Engel M.:
Particle Shape Control via Etching of Core@Shell Nanocrystals
In: ACS nano 12 (2018), p. 9186-9195
ISSN: 1936-0851
DOI: 10.1021/acsnano.8b03759
Bommineni PK., Varela-Rosales NR., Klement M., Engel M.:
Complex Crystals from Size-Disperse Spheres
In: Physical Review Letters 122 (2019)
ISSN: 0031-9007
DOI: 10.1103/PhysRevLett.122.128005
Grau B., Bönisch S., Neuhauser A., Hampel F., Görling A., Tsogoeva S.:
Facile Access to Challenging ortho-Terphenyls via Merging Two Multi-Step Domino Reactions in One-Pot: A Joint Experimental/Theoretical Study
In: ChemCatChem (2019)
ISSN: 1867-3880
DOI: 10.1002/cctc.201900746
Eschenbacher R., Xu T., Franz E., Löw R., Moje T., Fromm L., Görling A., Brummel O., Herges R., Libuda J.:
Triggering the energy release in molecular solar thermal systems: Norbornadiene-functionalized trioxatriangulen on Au(111)
In: Nano Energy 95 (2022), Article No.: 107007
ISSN: 2211-2855
DOI: 10.1016/j.nanoen.2022.107007
Vincendon M., Reinhard PG., Suraud E.:
The impact of dissipation on plasmonic versus non-collective excitation
In: Physics of Plasmas 25 (2018), Article No.: 031905
ISSN: 1070-664X
DOI: 10.1063/1.5018404
Yang Z., Markl M., Körner C.:
Predictive simulation of bulk metallic glass crystallization during laser powder bed fusion
In: Additive Manufacturing 59 (2022), Article No.: 103121
ISSN: 2214-7810
DOI: 10.1016/j.addma.2022.103121
Wang J., Mbah Chrameh F., Przybilla T., Englisch S., Spiecker E., Engel M., Vogel N.:
Free Energy Landscape of Colloidal Clusters in Spherical Confinement
In: Acs Nano (2019)
ISSN: 1936-0851
DOI: 10.1021/acsnano.9b03039
Reinhard PG., Roca-Maza X., Nazarewicz W.:
Information Content of the Parity-Violating Asymmetry in P-208
In: Physical Review Letters 127 (2021)
ISSN: 0031-9007
DOI: 10.1103/PhysRevLett.127.232501
Brabec T., Dinh PM., Gao C., McDonald C., Reinhard PG., Suraud É.:
Physical mechanisms encoded in photoionization yield from IR+XUV setups
In: European Physical Journal D 73 (2019), Article No.: 212
ISSN: 1434-6060
DOI: 10.1140/epjd/e2019-90507-4
Klement M., Engel M.:
Efficient equilibration of hard spheres with Newtonian event chains
In: Journal of Chemical Physics 150 (2019), Article No.: 174108
ISSN: 0021-9606
DOI: 10.1063/1.5090882
Nitschke M., Dorschky E., Eskofier B., Koelewijn A., van den Bogert AJ.:
Trajectory Optimization of a 3D Musculoskeletal Model with Inertial Sensors
XXVIII Congress of the International Society of Biomechanics (ISB) (Online, 2021-07-25 - 2021-07-29)
URL: https://www.mad.tf.fau.de/files/2021/07/nitschke_isb_2021_abstract.pdf
Fan F., Kreher BW., Keil H., Maier A., Huang Y.:
Fiducial marker recovery and detection from severely truncated data in navigation assisted spine surgery
In: Medical Physics (2022)
ISSN: 0094-2405
DOI: 10.1002/mp.15617
Poller MJ., Bönisch S., Bertleff B., Raabe JC., Görling A., Albert J.:
Elucidating activating and deactivating effects of carboxylic acids on polyoxometalate-catalysed three-phase liquid–liquid-gas reactions
In: Chemical Engineering Science 264 (2022), Article No.: 118143
ISSN: 0009-2509
DOI: 10.1016/j.ces.2022.118143
Kleinert T., Schmidt M.:
Computing Feasible Points of Bilevel Problems with a Penalty Alternating Direction Method
In: Informs Journal on Computing (2020)
ISSN: 1091-9856
DOI: 10.1287/ijoc.2019.0945
URL: https://pubsonline.informs.org/doi/10.1287/ijoc.2019.0945
Halbig K., Hümbs L., Rösel F., Schewe L., Weninger D.:
Computing optimality certificates for convex mixed-integer nonlinear problems
(2021)
URL: https://opus4.kobv.de/opus4-trr154/frontdoor/index/index/docId/476/
Reinhard PG., Dundas D., Dinh PM., Vincendon M., Suraud E.:
Unexpected dipole instabilities in small molecules after ultrafast XUV irradiation
In: Physical Review A 107 (2023), Article No.: L020801
ISSN: 1050-2947
DOI: 10.1103/PhysRevA.107.L020801
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Nitschke M., Marzilger R., Leyendecker S., Eskofier B., Koelewijn A.:
Change the direction: 3D optimal control simulation by directly tracking marker and ground reaction force data
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Hümbs L., Martin A., Schewe L.:
Exploiting complete linear descriptions for decentralized power market problems with integralities
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Franz E., Krappmann D., Fromm L., Luchs T., Görling A., Hirsch A., Brummel O., Libuda J.:
Electrocatalytic Energy Release of Norbornadiene-Based Molecular Solar Thermal Systems: Tuning the Electrochemical Stability by Molecular Design
In: Chemsuschem (2022)
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Grübel J., Kleinert T., Krebs V., Orlinskaya G., Schewe L., Schmidt M., Thürauf J.:
On electricity market equilibria with storage: Modeling, uniqueness, and a distributed ADMM
In: Computers & Operations Research 114 (2020)
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Yang Z., Bauereiß A., Markl M., Körner C.:
Modeling laser beam absorption of metal alloys at high temperatures for selective laser melting
In: Advanced Engineering Materials 23 (2021), Article No.: 2100137
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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
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Wormser M., Wein F., Stingl M., Körner C.:
Design and Additive Manufacturing of 3D Phononic Band Gap Structures Based on Gradient Based Optimization
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Qiu J., Wilm F., Öttl M., Schlereth M., Liu C., Heimann T., Aubreville M., Breininger K.:
Adaptive Region Selection for Active Learning in Whole Slide Image Semantic Segmentation
In: The 26th International Conference on Medical Image Computing and Computer Assisted Intervention (MICCAI 2023) 2023
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Reinhard PG., Suraud É.:
Probing electron dynamics by IR+XUV pulses
In: European Physical Journal D 74 (2020), Article No.: 162
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Dinh PM., Vincendon M., Coppens F., Suraud E., Reinhard PG.:
Quantum Dissipative Dynamics (QDD): A real-time real-space approach to far-off-equilibrium dynamics in finite electron systems
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Lacombe L., Suraud E., Reinhard PG., Dinh PM.:
An average stochastic approach to two-body dissipation in finite fermion systems
In: Annals of Physics 406 (2019), p. 233-256
ISSN: 0003-4916
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Abeßer J., Balke S., Frieler K., Pfleiderer M., Müller M.:
Deep Learning for Jazz Walking Bass Transcription
In: Proceedings of the AES Conference on Semantic Audio, Erlangen, Germany: 2017
Gourmelon N., Klink J., Seehaus T., Braun M., Maier A., Christlein V.:
Conditional Random Fields for Improving Deep Learning-based Glacier Calving Front Delineations
International Geoscience and Remote Sensing Symposium 2023 (Pasadena, California, 2023-07-16 - 2023-07-21)
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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)
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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
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Conrad M., Söldner C., Miao Y., Sticht H.:
Agonist binding and g protein coupling in histamine h2 receptor: A molecular dynamics study
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Wu F., Gourmelon N., Seehaus T., Zhang J., Braun M., Maier A., Christlein V.:
AMD-HookNet for Glacier Front Segmentation
In: IEEE Transactions on Geoscience and Remote Sensing 61 (2023), p. 1-12
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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
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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
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Hewa Kankanamge CJK., Zhan T., Piszko M., Klein T., Fröba AP.:
Diffusion coefficients in binary electrolyte mixtures by dynamic light scattering and molecular dynamics simulations
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Piszko M., Lenahan F., Steinacker SL., Klein T., Fröba AP.:
Diffusivities in Binary Mixtures of Ammonia Dissolved in n-Hexane, 1-Hexanol, or Cyclohexane Determined by Dynamic Light Scattering and Molecular Dynamics Simulations
In: Journal of Chemical and Engineering Data 68 (2023), p. 2585–2598
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Simpetru R., März M., Del Vecchio A.:
Proportional and Simultaneous Real-Time Control of the Full Human Hand From High-Density Electromyography
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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
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Piszko M., Lenahan F., Dennstädt C., Klein T., Fröba AP.:
Mutual and Thermal Diffusivities in Binary Mixtures of n-Hexane or 1-Hexanol with Krypton, R143a, or Sulfur Hexafluoride by Using Dynamic Light Scattering and Molecular Dynamics Simulations
In: Journal of Chemical and Engineering Data 68 (2023), p. 1343-1357
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Harrer M., Franke L., Fink L., Stamminger M., Weyrich T.:
Inovis: Instant Novel-View Synthesis
SIGGRAPH Asia 2023 Sydney (Sydney, 2023-12-12 - 2023-12-15)
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Zalkow F.:
Learning Audio Representations for Cross-Version Retrieval of Western Classical Music (Dissertation, 2021)
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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
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Söldner C., Horn A., Sticht H.:
A Metadynamics-Based Protocol for the Determination of GPCR-Ligand Binding Modes
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Söldner C., Horn A., Sticht H.:
Binding of histamine to the H1 receptora molecular dynamics study
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Krause M., Müller M., Weiß C.:
Towards Leitmotif Activity Detection in Opera Recordings
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Simpetru R., Oßwald M., Braun D., Souza de Oliveira D., Cakici A., Del Vecchio A.:
Accurate Continuous Prediction of 14 Degrees of Freedom of the Hand from Myoelectrical Signals through Convolutive Deep Learning
44th Annual International Conference of the IEEE Engineering in Medicine and Biology Society, EMBC 2022 (Scottish Event Campus, Glasgow, UK, 2022-07-11 - 2023-07-15)
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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
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Conrad M., Söldner C., Sticht H.:
Effect of Ions and Sequence Variants on the Antagonist Binding Properties of the Histamine H1 Receptor
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Sandmann A., Sticht H.:
Probing the role of intercalating protein sidechains for kink formation in DNA
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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)
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Lenahan F., Piszko M., Klein T., Fröba AP.:
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Balke S., Dittmar C., Abeßer J., Müller M.:
Data-Driven Solo Voice Enhancement for Jazz Music Retrieval
In: Proceedings of the IEEE International Conference on Acoustics, Speech, and Signal Processing (ICASSP) 2017
Hanzevacki M., Banhatti RD., Čondić-Jurkić K., Smith AS., Smith DM.:
Exploring Reactive Conformations of Coenzyme A during Binding and Unbinding to Pyruvate Formate-Lyase
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Söldner C., Horn A., Sticht H.:
Interaction of Glycolipids with the Macrophage Surface Receptor Mincle - a Systematic Molecular Dynamics Study
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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
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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
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Krause M., Müller M., Weiß C.:
Singing Voice Detection in Opera Recordings: A Case Study on Robustness and Generalization
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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)
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Diewald B., Socher E., Söldner C., Sticht H.:
Conformational Dynamics of Herpesviral NEC Proteins in Different Oligomerization States
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Simpetru R., Cnejevici V., Farina D., Del Vecchio A.:
Influence of spatio-temporal filtering on hand kinematics estimation from high-density EMG signals
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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
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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)
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Balke S., Dittmar C., Müller M.:
Ansätze zur datengetriebenen Transkription einstimmiger Jazzsoli
In: Proceedings of the Deutsche Jahrestagung für Akustik (DAGA), München, Germany: 2018
Link J., Schwinn L., Pulsmeyer F., Kautz T., Eskofier B.:
xLength: Predicting Expected Ski Jump Length Shortly after Take-Off Using Deep Learning
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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
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Zalkow F., Müller M.:
CTC-Based Learning of Chroma Features for Score-Audio Music Retrieval
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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
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Link J., Perst T., Stöve M., Eskofier B.:
Wearable Sensors for Activity Recognition in Ultimate Frisbee Using Convolutional Neural Networks and Transfer Learning
In: Sensors 22 (2022), p. 2560
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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
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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)
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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
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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
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Peters B., Stein J., Klingl S., Sander N., Sandmann A., Taccardi N., Sticht H., Gerlach R., Muller Y., Hensel M.:
Structural and functional dissection reveals distinct roles of Ca2+-binding sites in the giant adhesin SiiE of Salmonella enterica
In: PLoS Pathogens 13 (2017), Article No.: e1006418
ISSN: 1553-7366
DOI: 10.1371/journal.ppat.1006418
URL: https://journals.plos.org/plospathogens/article?id=10.1371/journal.ppat.1006418
Kicuntod J., Alkhashrom S., Häge S., Diewald B., Müller R., Hahn F., Lischka P., Sticht H., Eichler J., Marschall M.:
Properties of Oligomeric Interaction of the Cytomegalovirus Core Nuclear Egress Complex (NEC) and Its Sensitivity to an NEC Inhibitory Small Molecule
In: Viruses 13 (2021)
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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
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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
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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
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Herrmann O., Gourmelon N., Seehaus T., Maier A., Fürst J., Braun M., Christlein V.:
Out-of-the-box Calving Front Detection Method Using Deep Learning
In: Cryosphere 17 (2023), p. 4957–4977
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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
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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)
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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)
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Trollmann M., Böckmann R.:
Characterization of a lipid nanoparticle for mRNA delivery using molecular dynamics
In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, NEW YORK: 2021
Trollmann M., Böckmann R.:
mRNA lipid nanoparticle phase transition
In: Biophysical Journal (2022)
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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

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
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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
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DOI: 10.1063/1.5095583
Wittmann M., Hager G., Wellein G., Zeiser T., Krammer B.:
MPC and CoArray Fortran: Alternatives to classic MPI implementations on the examples of scalable lattice boltzmann flow solvers
15th Results and Review Workshop on High Performance Computing in Science and Engineering, HLRS 2012 (Stuttgart)
DOI: 10.1007/978-3-642-33374-3_27
Kißlinger T., Raabgrund A., Geldiyev B., Ammon MM., Rieger J., Hauner J., Hammer L., Fauster T., Schneider MA.:
CuTe chains on Cu(111) by deposition of one-third of a monolayer of Te: Atomic and electronic structure
In: Physical Review B 102 (2020), Article No.: 155422
ISSN: 0163-1829
DOI: 10.1103/PhysRevB.102.155422
Koller TM., Yan S., Steininger C., Klein T., Fröba AP.:
Interfacial Tension and Liquid Viscosity of Binary Mixtures of n-Hexane, n-Decane, or 1-Hexanol with Carbon Dioxide by Molecular Dynamics Simulations and Surface Light Scattering
In: International Journal of Thermophysics 40 (2019), Article No.: 79
ISSN: 0195-928X
DOI: 10.1007/s10765-019-2544-y
Giraudet C., Klein T., Zhao G., Rausch MH., Koller TM., Fröba AP.:
Thermal, Mutual, and Self-Diffusivities of Binary Liquid Mixtures Consisting of Gases Dissolved in n-Alkanes at Infinite Dilution
In: Journal of Physical Chemistry B 122 (2018), p. 3163-3175
ISSN: 1520-6106
DOI: 10.1021/acs.jpcb.8b00733
Ammon M., Raabgrund A., Schneider MA.:
Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films
In: Surface Science 720 (2022), Article No.: 122044
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Rettinger C., Godenschwager C., Eibl S., Preclik T., Schruff T., Frings RM., Rüde U.:
Fully Resolved Simulations of Dune Formation in Riverbeds
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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
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Fattahi E., Waluga C., Wohlmuth BI., Rüde U., Manhart M., Helmig R.:
Lattice Boltzmann methods in porous media simulations: From laminar to turbulent flow
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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
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EvoStencils: a grammar-based genetic programming approach for constructing efficient geometric multigrid methods
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Wittmann M., Zeiser T., Hager G., Wellein G.:
Comparison of Different Propagation Steps for Lattice Boltzmann Methods
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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)
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Hanzevacki M., Čondić-Jurkić K., Banhatti RD., Smith AS., Smith DM.:
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Malischewski M., Seppelt K., Sutter J., Munz D., Meyer K.:
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Zhao W., Steinmann P., Pfaller S.:
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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
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Klein T., Yan S., Cui J., Magee JW., Kroenlein K., Rausch MH., Koller TM., Fröba AP.:
Liquid Viscosity and Surface Tension of n-Hexane, n-Octane, n-Decane, and n-Hexadecane up to 573 K by Surface Light Scattering
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Shahzad F., Wittmann M., Kreutzer M., Zeiser T., Hager G., Wellein G.:
PGAS implementation of SpMVM and LBM with GPI
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Synthesis and Characterization of Gelatin-Based Magnetic Hydrogels
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Klein T., Lenahan F., Kerscher M., Rausch MH., Economou IG., Koller TM., Fröba AP.:
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An Isolable Terminal Imido Complex of Palladium and Catalytic Implications
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Fick Diffusion Coefficient in Binary Mixtures of [HMIM][NTf2] and Carbon Dioxide by Dynamic Light Scattering and Molecular Dynamics Simulations
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Wittmann M., Haag V., Zeiser T., Köstler H., Wellein G.:
Lattice Boltzmann benchmark kernels as a testbed for performance analysis
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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)
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Surface Reaction of CO on Carbide-Modified Mo(110)
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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)
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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
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Shahzad F., Wittmann M., Zeiser T., Wellein G.:
Asynchronous Checkpointing by Dedicated Checkpoint Threads
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Water in an electric field does not dance alone: The relation between equilibrium structure, time dependent viscosity and molecular motions
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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
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In: International Journal of Thermophysics 43 (2022), Article No.: ARTN 116
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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
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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
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Particle‐resolved turbulent flow in a packed bed: RANS, LES, and DNS simulations
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Hornich J., Hager G., Pflaum C.:
Efficient optical simulation of nano structures in thin-film solar cells
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Shahzad F., Wittmann M., Kreutzer M., Zeiser T., Hager G., Wellein G.:
A survey of checkpoint/restart techniques on distributed memory systems
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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)
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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)
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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
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Quantum Criticality of Two-Dimensional Quantum Magnets with Long-Range Interactions
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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
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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
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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
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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
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Kumar P., Steinmann P., Mergheim J.:
A graded interphase enhanced phase-field approach for modeling fracture in polymer composites
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Comparative study of the carbide-modified surfaces C/Mo(110) and C/Mo(100) using high-resolution x-ray photoelectron spectroscopy
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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
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Particle Shape Control via Etching of Core@Shell Nanocrystals
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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)
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Zhao W., Pfaller S.:
The Capriccio method: a scale bridging approach for polymers extended towards inelasticity
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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)
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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)
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Munz D., Grünwald A.:
How to tame a palladium terminal imido
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Xiang F., Schmitt T., Raschmann M., Schneider MA.:
Adsorption and self-assembly of porphyrins on ultrathin CoO films on Ir(100)
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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
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Classen A., Pöschel R., di Filippo G., Fauster T., Malcioglu O., Bockstedte MG.:
Electronic structure of tetraphenylporphyrin layers on Ag(100)
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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
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Rybak I., Schwarzmeier C., Eggenweiler E., Rüde U.:
Validation and calibration of coupled porous-medium and free-flow problems using pore-scale resolved models
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Binding Characteristics of Sphingosine-1-Phosphate to ApoM hints to Assisted Release Mechanism via the ApoM Calyx-Opening.
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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
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An Electrically Conducting Three-Dimensional Iron-Catecholate Porous Framework
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Sadeghi H., Kniesburges S., Kaltenbacher M., Schützenberger A., Döllinger M.:
Computational Models of Laryngeal Aerodynamics: Potentials and Numerical Costs
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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
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Hansmann MM., Melaimi M., Munz D., Bertrand G.:
Modular Approach to Kekulé Diradicaloids Derived from Cyclic (Alkyl)(amino)carbenes
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Mölg T., Pickler C.:
A mid-troposphere perspective on the East African climate paradox
In: Environmental Research Letters 17 (2022), Article No.: 084041
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Sadeghi H., Kniesburges S., Kaltenbacher M., Schützenberger A., Döllinger M.:
Computational Models of Laryngeal Aerodynamics: Potentials and Numerical Costs
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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)
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Meier A., Bänsch E., Frank F.:
Schur preconditioning of the Stokes equations in channel-dominated domains
In: Computer Methods in Applied Mechanics and Engineering 398 (2022)
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Rettinger C., Rüde U.:
Dynamic Load Balancing Techniques for Particulate Flow Simulations
In: Computation 7 (2019)
ISSN: 2079-3197
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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
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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)
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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
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Kropac E., Mölg T., Teichert S.:
The potential of coralline algae as SST proxy and for climate model evaluation: A New Zealand case study
EGU General Assembly 2022 (Wien, 2022-05-23 - 2022-05-27)
DOI: 10.5194/egusphere-egu22-6353
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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
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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
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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
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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)
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Gerber CB., Fliedner A., Bartsch O., Berland S., Dewenter M., Haug M., Hayes I., Marin-Reina P., Mark PR., Martinez-Castellano F., Maystadt I., Karadurmus D., Steindl K., Wiesener A., Zweier M., Sticht H., Zweier C.:
Further characterization of Borjeson-Forssman-Lehmann syndrome in females due to de novo variants in PHF6
In: Clinical Genetics (2022)
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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)
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Hilpert F., Liao PC., Franz E., Koch V., Fromm L., Topraksal E., Görling A., Smith AS., Barr M., Bachmann J., Brummel O., Libuda J.:
Mechanistic Insight into Solution-Based Atomic Layer Deposition of CuSCN Provided by In Situ and Ex Situ Methods
In: ACS Applied Materials and Interfaces (2023), p. 19536–19544
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Yang T., Yang J., Deng X., Franz E., Fromm L., Taccardi N., Liu Z., Görling A., Wasserscheid P., Brummel O., Libuda J.:
Modifying the Electrocatalytic Selectivity of Oxidation Reactions with Ionic Liquids
In: Angewandte Chemie International Edition (2022)
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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
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Zanoni P., Steindl K., Sticht H., Oneda B., Joset P., Ivanovski I., Horn AH., Cabello EM., Laube J., Zweier M., Baumer A., Rauch A., Khan N.:
The genetic landscape and clinical implication of pediatric Moyamoya angiopathy in an international cohort
In: European Journal of Human Genetics (2023)
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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
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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
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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
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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)
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Supraparticles for Bare-Eye H2 Indication and Monitoring: Design, Working Principle, and Molecular Mobility
In: Advanced Functional Materials 32 (2022), Article No.: 2112379
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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
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Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects
In: Japan Journal of Industrial and Applied Mathematics (2019)
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Fickenscher G., Fromm L., Görling A., Libuda J.:
Atomic Layer Deposition of HfS2 on Oxide Interfaces: A Model Study on the Initial Nucleation Processes
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Nusser K., Becker S.:
Numerical investigation of the fluid structure acoustics interaction on a simplified car model
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Appelhof B., Wagner M., Hoefele J., Heinze A., Roser T., Koch-Hogrebe M., Roosendaal SD., Dehghani M., Mehrjardi MYV., Torti E., Houlden H., Maroofian R., Rajabi F., Sticht H., Baas F., Wieczorek D., Abou Jamra R.:
Pontocerebellar hypoplasia due to bi-allelic variants in MINPP1
In: European Journal of Human Genetics 29 (2021), p. 411-421
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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
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Söldner C., Sticht H., Horn A.:
Role of the N-terminus for the stability of an amyloid-β fibril with three-fold symmetry
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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)
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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)
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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
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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
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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
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Rohracker M., Kumar P., Mergheim J.:
A comparative assessment of different adaptive spatial refinement strategies in phase-field fracture models for brittle fracture
In: Forces in Mechanics 10 (2023), p. 100157
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URL: https://www.sciencedirect.com/science/article/pii/S2666359722000853