CRIS Reports
In CRIS verfügbare Daten zur Forschungsinfrastruktur
Name Fritz
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.
Model: Parallelrechner 2022
Construction Year: 2022
Location: Erlangen
URL: https://hpc.fau.de/systems-services/systems-documentation-instructions/clusters/fritz-cluster/
Funding source: Deutsche Forschungsgemeinschaft (DFG), Bundesministerium für Bildung und Forschung (BMBF), Bayerisches Staatsministerium für Bildung und Kultus, Wissenschaft und Kunst (ab 10/2013), DFG - Infrastrukturförderung (INFRA)
Related Research Areas:
Related Research Projects:
- DatenREduktion für Exascale- Anwendungen in der Fusionsforschung
- International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
- Der skalierbare Strömungsraum
- Fracture across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics (FRASCAL)
Related Publications:
Computational Characterization of the Binding Properties of the HIV1-Neutralizing Antibody PG16 and Design of PG16-Derived CDRH3 Peptides
In: Biology 12 (2023), Article No.: 824
ISSN: 2079-7737
DOI: 10.3390/biology12060824
, , , , , :
Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors
In: Journal of Chemical Information and Modeling 64 (2024), p. 205-218
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c01574
, , , , , , :
General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor
In: Journal of Chemical Information and Modeling 63 (2023), p. 3105-3117
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c00208
, , , , :
Nonuniversal impact of cholesterol on membranes mobility, curvature sensing and elasticity
In: Nature Communications 14 (2023), Article No.: 8038
ISSN: 2041-1723
DOI: 10.1038/s41467-023-43892-x
, , :
Lipid Bicelles in the Study of Biomembrane Characteristics
In: Journal of Chemical Theory and Computation (2023)
ISSN: 1549-9618
DOI: 10.1021/acs.jctc.3c00085
, , :
CloverLeaf on Intel Multi-Core CPUs: A Case Study in Write-Allocate Evasion
38th IEEE International Parallel and Distributed Processing Symposium, IPDPS 2024 (San Francisco, CA, 2024-05-27 - 2024-05-31)
In: 2024 IEEE International Parallel and Distributed Processing Symposium (IPDPS) 2024
DOI: 10.1109/IPDPS57955.2024.00038
, , , , :
Performance Modeling of Generated Stencil Kernels within the HyTeG Framework
Platform for Advanced Scientific Computing (PASC) Conference (Basel, Switzerland, 2022-06-27 - 2022-06-29)
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Effect of scanning strategies on grain structure and texture of additively manufactured lattice struts: A numerical exploration
In: Advanced Engineering Materials (2024)
ISSN: 1438-1656
DOI: 10.1002/adem.202400661
, , , :
Additive manufacturing of cellular structures: Multiscale simulation and optimization
In: Journal of Manufacturing Processes 95 (2023), p. 275-290
ISSN: 1526-6125
DOI: 10.1016/j.jmapro.2023.03.071
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A novel splice variant of Argonaut 2 affects microRNA target genes and cell viability of melanoma cells
In: JOURNAL DER DEUTSCHEN DERMATOLOGISCHEN GESELLSCHAFT, HOBOKEN: 2022
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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
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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
, , :
Isolated Rh atoms in dehydrogenation catalysis
In: Scientific Reports 13 (2023), p. 4458-
ISSN: 2045-2322
DOI: 10.1038/s41598-023-31157-y
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A previously unknown Argonaute 2 variant positively modulates the viability of melanoma cells
In: Cellular and Molecular Life Sciences 79 (2022), Article No.: 475
ISSN: 1420-682X
DOI: 10.1007/s00018-022-04496-8
, , , , , , , , , :
The antimicrobial fibupeptide lugdunin forms water-filled channel structures in lipid membranes
In: Nature Communications 15 (2024), Article No.: 3521
ISSN: 2041-1723
DOI: 10.1038/s41467-024-47803-6
, , , , , , , , :
Determinants of Neutral Antagonism and Inverse Agonism in the β2-Adrenergic Receptor
In: Journal of Chemical Information and Modeling 64 (2024), p. 2045-2057
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c01763
, , , , :
Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action
In: Journal of Chemical Information and Modeling 63 (2023), p. 6332-6343
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c00805
, , , , :
Computational Analysis of Histamine Protonation Effects on H1R Binding
In: Molecules 28 (2023), Article No.: 3774
ISSN: 1420-3049
DOI: 10.3390/molecules28093774
, , :
16-year WRF simulation for the Southern Alps of New Zealand
(2023)
DOI: 10.26050/WDCC/NZ-PROXY_16yrWRF
URL: https://www.wdc-climate.de/ui/entry?acronym=NZ-PROXY_16yrWRF
, , :
A new, high-resolution climatological atmospheric dataset for southern New Zealand
EGU General Assembly 2023 (Wien, 2023-04-23 - 2023-04-28)
DOI: 10.5194/egusphere-egu23-14262
, , :
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
, , , , , , , , , , , , :
Characterization of domain formation in complex membranes
In: Biophysical Approaches for the Study of Membrane Structure, Academic Press Inc., 2024, p. 1-46 (Methods in Enzymology, Vol.701)
DOI: 10.1016/bs.mie.2024.03.006
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A continuous benchmarking infrastructure for high-performance computing applications
In: International Journal of Parallel, Emergent and Distributed Systems (2024)
ISSN: 1744-5760
DOI: 10.1080/17445760.2024.2360190
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On equilibrating non-periodic molecular dynamics samples for coupled particle-continuum simulations of amorphous polymers
In: Forces in Mechanics 10 (2023), Article No.: 100159
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100159
URL: https://nbn-resolving.org/urn:nbn:de:bvb:29-opus4-200639
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Name Alex
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.
Model: GPU-Cluster 2022
Construction Year: 2022
Location: Erlangen
URL: https://hpc.fau.de/systems-services/systems-documentation-instructions/clusters/alex-cluster/
Funding source: Deutsche Forschungsgemeinschaft (DFG), Bundesministerium für Bildung und Forschung (BMBF), Bayerisches Staatsministerium für Bildung und Kultus, Wissenschaft und Kunst (ab 10/2013), DFG - Infrastrukturförderung (INFRA)
Related Research Areas:
Related Research Projects:
- Medical Image Analysis with Normative Machine Learning
- DatenREduktion für Exascale- Anwendungen in der Fusionsforschung
- International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
- Der skalierbare Strömungsraum
- Fracture across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics (FRASCAL)
Related Publications:
The antimicrobial fibupeptide lugdunin forms water-filled channel structures in lipid membranes
In: Nature Communications 15 (2024), Article No.: 3521
ISSN: 2041-1723
DOI: 10.1038/s41467-024-47803-6
, , , , , , , , :
A concept of dual-responsive prodrugs based on oligomerization-controlled reactivity of ester groups: an improvement of cancer cells versus neutrophils selectivity of camptothecin
In: RSC Medicinal Chemistry (2024)
ISSN: 2632-8682
DOI: 10.1039/d3md00609c
, , , , , , , , , , , , , , , , , , :
Computational Analysis of Histamine Protonation Effects on H1R Binding
In: Molecules 28 (2023), Article No.: 3774
ISSN: 1420-3049
DOI: 10.3390/molecules28093774
, , :
Geometric Constraints Enable Self-Supervised Sinogram Inpainting in Sparse-View Tomography
17th International Meeting on Fully Three-Dimensional Image Reconstruction in Radiology and Nuclear Medicine (Fully3D) (Stony Brook University, NY, USA, 2023-07-16 - 2023-07-21)
DOI: 10.48550/arXiv.2302.06436
URL: https://arxiv.org/pdf/2302.06436.pdf
, , , , , , , :
MoCoSR: Respiratory Motion Correction and Super-Resolution for 3D Abdominal MRI
26th International Conference on Medical Image Computing and Computer-Assisted Intervention, MICCAI 2023 (Vancouver, BC, 2023-10-08 - 2023-10-12)
In: Hayit Greenspan, Anant Madabhushi, Parvin Mousavi, Septimiu Salcudean, James Duncan, Tanveer Syeda-Mahmood, Russell Taylor (ed.): Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2023
DOI: 10.1007/978-3-031-43999-5_12
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RNN-based Observability Analysis for Magnetometer-Free Sparse Inertial Motion Tracking
25th International Conference on Information Fusion, FUSION 2022 (Linkoping, 2022-07-04 - 2022-07-07)
In: 2022 25th International Conference on Information Fusion, FUSION 2022 2022
DOI: 10.23919/FUSION49751.2022.9841375
, , , :
Computational Characterization of the Binding Properties of the HIV1-Neutralizing Antibody PG16 and Design of PG16-Derived CDRH3 Peptides
In: Biology 12 (2023), Article No.: 824
ISSN: 2079-7737
DOI: 10.3390/biology12060824
, , , , , :
Neural ODEs for Data-driven Automatic Self-Design of Finite-time Output Feedback Control for Unknown Nonlinear Dynamics
In: IEEE Control Systems Letters (2023), p. 1-1
ISSN: 2475-1456
DOI: 10.1109/LCSYS.2023.3293277
, , :
Feature-Conditioned Cascaded Video Diffusion Models for Precise Echocardiogram Synthesis
26th International Conference on Medical Image Computing and Computer-Assisted Intervention, MICCAI 2023 (Vancouver, BC, 2023-10-08 - 2023-10-12)
In: Hayit Greenspan, Hayit Greenspan, Anant Madabhushi, Parvin Mousavi, Septimiu Salcudean, James Duncan, Tanveer Syeda-Mahmood, Russell Taylor (ed.): Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2023
DOI: 10.1007/978-3-031-43999-5_14
, , , , , , , :
A previously unknown Argonaute 2 variant positively modulates the viability of melanoma cells
In: Cellular and Molecular Life Sciences 79 (2022), Article No.: 475
ISSN: 1420-682X
DOI: 10.1007/s00018-022-04496-8
, , , , , , , , , :
Many Tasks Make Light Work: Learning to Localise Medical Anomalies from Multiple Synthetic Tasks
26th International Conference on Medical Image Computing and Computer-Assisted Intervention, MICCAI 2023 (Vancouver, BC, CAN, 2023-10-08 - 2023-10-12)
In: Hayit Greenspan, Hayit Greenspan, Anant Madabhushi, Parvin Mousavi, Septimiu Salcudean, James Duncan, Tanveer Syeda-Mahmood, Russell Taylor (ed.): Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2023
DOI: 10.1007/978-3-031-43907-0_16
, , , , , :
Determinants of Neutral Antagonism and Inverse Agonism in the β2-Adrenergic Receptor
In: Journal of Chemical Information and Modeling 64 (2024), p. 2045-2057
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c01763
, , , , :
Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action
In: Journal of Chemical Information and Modeling 63 (2023), p. 6332-6343
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c00805
, , , , :
In Silico Study of Camptothecin-Based Pro-Drugs Binding to Human Carboxylesterase 2
In: Biomolecules 14 (2024), Article No.: 153
ISSN: 2218-273X
DOI: 10.3390/biom14020153
, , , , :
Optimizing CT Scan Geometries With and Without Gradients
17th International Meeting on Fully Three-Dimensional Image Reconstruction in Radiology and Nuclear Medicine (Fully3D) (Stony Brook University, New York, 2023-07-16 - 2023-07-21)
Open Access: https://arxiv.org/abs/2302.06251
, , , , , , :
Alya towards Exascale: Optimal OpenACC Performance of the Navier-Stokes Finite Element Assembly on GPUs
38th IEEE International Parallel and Distributed Processing Symposium, IPDPS 2024 (San Francisco, 2024-05-27 - 2024-05-31)
In: 2024 IEEE International Parallel and Distributed Processing Symposium (IPDPS) 2024
DOI: 10.1109/IPDPS57955.2024.00043
, , , , , , :
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
, , , , , , , , :
Characterization of domain formation in complex membranes
In: Biophysical Approaches for the Study of Membrane Structure, Academic Press Inc., 2024, p. 1-46 (Methods in Enzymology, Vol.701)
DOI: 10.1016/bs.mie.2024.03.006
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Oxidation Enhances Binding of Extrahelical 5-Methyl-Cytosines by Thymine DNA Glycosylase
In: Journal of Physical Chemistry B 126 (2022), p. 1188-1201
ISSN: 1520-6106
DOI: 10.1021/acs.jpcb.1c09896
, , :
Realistic Data Enrichment for Robust Image Segmentation in Histopathology
5th MICCAI Workshop on Domain Adaptation and Representation Transfer, DART 2023 (Vancouver, BC, CAN, 2023-10-12 - 2023-10-12)
In: Lisa Koch, M. Jorge Cardoso, Enzo Ferrante, Konstantinos Kamnitsas, Mobarakol Islam, Meirui Jiang, Nicola Rieke, Sotirios A. Tsaftaris, Dong Yang (ed.): Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2024
DOI: 10.1007/978-3-031-45857-6_7
, , , , , :
Interaction of thymine dna glycosylase with oxidised 5-methyl-cytosines in their amino-and imino-forms
In: Molecules 26 (2021), Article No.: 5728
ISSN: 1420-3049
DOI: 10.3390/molecules26195728
, , :
Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors
In: Journal of Chemical Information and Modeling 64 (2024), p. 205-218
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c01574
, , , , , , :
General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor
In: Journal of Chemical Information and Modeling 63 (2023), p. 3105-3117
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c00208
, , , , :
Gradient-based geometry learning for fan-beam CT reconstruction
In: Physics in Medicine and Biology 68 (2023), Article No.: 205004
ISSN: 0031-9155
DOI: 10.1088/1361-6560/acf90e
URL: https://iopscience.iop.org/article/10.1088/1361-6560/acf90e
, , , , , , , , , , , , :
Towards Super-resolution CEST MRI for Visualization of Small Structures
In: Klaus Maier-Hein, Thomas M. Deserno, Heinz Handels, Andreas Maier, Christoph Palm, ThomasTolxdorff (ed.): Bildverarbeitung für die Medizin 2022, Wiesbaden: Springer Vieweg, 2022, p. 210-215 (Proceedings, German Workshop on Medical Image Computing, Heidelberg, June 26–28, 2022)
ISBN: 978-3-658-36932-3
DOI: 10.1007/978-3-658-36932-3_45
, , , , , , , , , , , :
Nonuniversal impact of cholesterol on membranes mobility, curvature sensing and elasticity
In: Nature Communications 14 (2023), Article No.: 8038
ISSN: 2041-1723
DOI: 10.1038/s41467-023-43892-x
, , :
Lipid Bicelles in the Study of Biomembrane Characteristics
In: Journal of Chemical Theory and Computation (2023)
ISSN: 1549-9618
DOI: 10.1021/acs.jctc.3c00085
, , :
Trade-Offs in Fine-Tuned Diffusion Models between Accuracy and Interpretability
38th AAAI Conference on Artificial Intelligence, AAAI 2024 (Vancouver, 2024-02-20 - 2024-02-27)
In: Association for the Advancement of Artificial Intelligence (ed.): AAAI-24 Special Track Safe, Robust and Responsible AI Track, Washington, DC: 2024
DOI: 10.1609/aaai.v38i19.30095
, , , , :
Characterization of a lipid nanoparticle for mRNA delivery using molecular dynamics
In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, NEW YORK: 2021
, :
mRNA lipid nanoparticle phase transition
In: Biophysical Journal (2022)
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2022.08.037
, :
Generating Coupling Interfaces for Multiphysics Simulations with ExaStencils and waLBerla
International Parallel and Distributed Processing Symposium (IPDPS) (St. Petersburg, Florida USA, 2023-05-15 - 2023-05-19)
In: 2023 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW), Los Alamitos, CA, USA: 2023
DOI: 10.1109/IPDPSW59300.2023.00112
URL: https://ieeexplore.ieee.org/document/10196550
, , :
A novel splice variant of Argonaut 2 affects microRNA target genes and cell viability of melanoma cells
In: JOURNAL DER DEUTSCHEN DERMATOLOGISCHEN GESELLSCHAFT, HOBOKEN: 2022
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Name 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.
Model: TinyFat-Cluster
Location: Erlangen
URL: https://hpc.fau.de/systems-services/systems-documentation-instructions/clusters/tinyfat-cluster/
Related Research Projects:
Related Publications:
Superlattice approach to doping infinite-layer nickelates
In: Physical Review B 104 (2021)
ISSN: 0163-1829
DOI: 10.1103/PhysRevB.104.165137
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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
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Name Meggie
Linux based parallel computer / High performance computer Meggie
- 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.
Model: HPC-Cluster 2016
Construction Year: 2016
Location: Erlangen
URL: https://www.hpc.fau.de/systems-services/systems-documentation-instructions/clusters/meggie-cluster/
Funding source: Deutsche Forschungsgemeinschaft (DFG), DFG - Infrastrukturförderung (INFRA)
Related Research Areas:
- Performance Models
- Hardware-efficient building blocks for sparse linear algebra and stencil solvers
- A3 Multiscale Modeling and Simulation
- Performance Engineering
- Performance Tools
Related Research Projects:
- Process-Oriented Performance Engineering Service Infrastructure for Scientific Software at German HPC Centers
- International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
- Large Scale Simulations on Carbon Allotropes (C01)
- ESSEX - Equipping Sparse Solvers for Exascale
- Fractures across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics/ Skalenübergreifende Bruchvorgänge: Integration von Mechanik, Materialwissenschaften, Mathematik, Chemie und Physik
- Equipping Sparse Solvers for Exascale II (ESSEX-II)
- Cooperative Action of SNARE Peptides in Fusion
- Detection and Attribution of climate change for the mountain cryosphere: Advancing to the process-level
- ExaStencils - Advanced Stencil-Code Engineering
- TERRA-NEO - Integrated Co-Design of an Exascale Earth Mantle Modeling Framework
- Dispersion Effects on Reactivity and Chemo-, Regio- and Stereoselectivity in Organocatalysed Domino Reactions: A Joint Experimental and Theoretical Study
- GRK 1962: Dynamische Wechselwirkungen an Biologischen Membranen – von Einzelmolekülen zum Gewebe
- EXASTEEL II - Bridging Scales for Multiphase Steels
- Plastic deformation, crack nucleation and fracture in lightweight intermetallic composite materials
- Selbstadaption für zeitschrittbasierte Simulationstechniken auf heterogenen HPC-Systemen
- Quantenchemische Untersuchungen zu Bildung, Struktur, Energie und elektronischen Eigenschaften von Carbinen, Fullerenen und Graphenen (C02)
- Energy Oriented Center of Excellence: toward exascale for energy (Performance evaluation, modelling and optimization)
- Metaprogrammierung für Beschleunigerarchitekturen
Related Publications:
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
, , , , , , , , , , , , , , , :
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
, , , , , , , , :
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
, , , , , , , :
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
, , :
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
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What does Power Consumption Behavior of HPC Jobs Reveal?: Demystifying, Quantifying, and Predicting Power Consumption Characteristics
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De Novo Missense Variants in SLC32A1 Cause a Developmental and Epileptic Encephalopathy Due to Impaired GABAergic Neurotransmission
In: Annals of Neurology (2022)
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Assessment of the exact-exchange-only Kohn-Sham method for the calculation of band structures for transition metal oxide and metal halide perovskites
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Coupling of Membrane Nanodomain Formation and Enhanced Electroporation near Phase Transition
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Highly Effective Propane Dehydrogenation Using Ga-Rh Supported Catalytically Active Liquid Metal Solutions
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Operando DRIFTS and DFT Study of Propane Dehydrogenation over Solid- and Liquid-Supported GaxPty Catalysts
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A Metadynamics-Based Protocol for the Determination of GPCR-Ligand Binding Modes
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An embedded atom model for Ga-Pd systems: From intermetallic crystals to liquid alloys
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High-throughput simulations of dimer and trimer assembly of membrane proteins. The DAFT approach
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Conformational Dynamics of Herpesviral NEC Proteins in Different Oligomerization States
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Modeling cloud properties over the 79 N Glacier (Nioghalvfjerdsfjorden, NE Greenland) for an intense summer melt period in 2019
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A Detailed, Multi-Scale Assessment of an Atmospheric River Event and Its Impact on Extreme Glacier Melt in the Southern Alps of New Zealand
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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
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A Critical Comparison of Biomembrane Force Fields: Protein-Lipid Interactions at the Membrane Interface.
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A mid-troposphere perspective on the East African climate paradox
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Computational Models of Laryngeal Aerodynamics: Potentials and Numerical Costs
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Superoleophilic Magnetic Iron Oxide Nanoparticles for Effective Hydrocarbon Removal from Water
In: Advanced Functional Materials (2019)
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Schur preconditioning of the Stokes equations in channel-dominated domains
In: Computer Methods in Applied Mechanics and Engineering 398 (2022)
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Dynamic Load Balancing Techniques for Particulate Flow Simulations
In: Computation 7 (2019)
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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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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
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Going backward: A flexible geometric approach to reverse transformation from coarse grained to atomistic models
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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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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
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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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Flow Regimes and Föhn Types Characterize the Local Climate of Southern Patagonia
In: Atmosphere 11 (2020), p. 899
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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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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
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WALBERLA: A block-structured high-performance framework for multiphysics simulations
In: Computers & Mathematics with Applications (2020)
ISSN: 0898-1221
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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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Modifying the Electrocatalytic Selectivity of Oxidation Reactions with Ionic Liquids
In: Angewandte Chemie International Edition (2022)
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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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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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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)
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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
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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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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
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Hybridization of β-Adrenergic Agonists and Antagonists Confers G Protein Bias
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Atomic Layer Deposition of HfS2 on Oxide Interfaces: A Model Study on the Initial Nucleation Processes
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Numerical investigation of the fluid structure acoustics interaction on a simplified car model
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Pontocerebellar hypoplasia due to bi-allelic variants in MINPP1
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BAYWRF: A high-resolution present-day climatological atmospheric dataset for Bavaria
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Role of the N-terminus for the stability of an amyloid-β fibril with three-fold symmetry
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Computational decomposition reveals reshaping of the SARS‐CoV‐2–ACE2 interface among viral variants expressing the N501Y mutation
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Surface chemistry of 2,3-dibromosubstituted norbornadiene/quadricyclane as molecular solar thermal energy storage system on Ni(111)
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Molecular dynamics simulations of the delta and omicron SARS-CoV-2 spike – ACE2 complexes reveal distinct changes between both variants
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Conformational Complexity and Dynamics in a Muscarinic Receptor Revealed by NMR Spectroscopy
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Mesoscale atmospheric circulation controls of local meteorological elevation gradients on Kersten Glacier near Kilimanjaro summit
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A comparative assessment of different adaptive spatial refinement strategies in phase-field fracture models for brittle fracture
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, , :
Name Woody
Linux based throughput computer / High performance computer Woody
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
Model: Durchsatz-HPC-Cluster
Location: Erlangen
URL: https://www.hpc.fau.de/systems-services/systems-documentation-instructions/clusters/woody-cluster/
Related Research Areas:
Related Research Projects:
- International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
- Climate sensitivity of ice shelves on the western Antarctic Peninsula
- Video-based Re-Identification for Animals
Related Publications:
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
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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)
, , , :
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
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Effect of lattice mismatch and shell thickness on strain in core@shell nanocrystals
In: Nanoscale Advances (2020)
ISSN: 2516-0230
DOI: 10.1039/D0NA00061B
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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
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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
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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
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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
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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
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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
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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
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Self-interaction-correction and electron removal energies
In: Theoretical Chemistry Accounts 140 (2021)
ISSN: 1432-881X
DOI: 10.1007/s00214-021-02753-w
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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
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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
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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
, , , , :
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
, , , , :
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
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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
, , , , , , :
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
, , , :
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
, , , , :
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
, , , , , , :
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
, , , :
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
, , , , , :
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
, , , , :
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
, , , :
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
, , , , , , , , , , , , , , , , :
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
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Complex Crystals from Size-Disperse Spheres
In: Physical Review Letters 122 (2019)
ISSN: 0031-9007
DOI: 10.1103/PhysRevLett.122.128005
, , , :
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
, , , , , :
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
, , , , , , , , , :
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
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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
, , :
Free Energy Landscape of Colloidal Clusters in Spherical Confinement
In: Acs Nano (2019)
ISSN: 1936-0851
DOI: 10.1021/acsnano.9b03039
, , , , , , :
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
, , :
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
, , , , , :
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
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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
, , , , :
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
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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
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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
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Computing optimality certificates for convex mixed-integer nonlinear problems
(2021)
URL: https://opus4.kobv.de/opus4-trr154/frontdoor/index/index/docId/476/
, , , , :
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
, , , , :
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
, , , , , , , , , , , , :
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/
, , , , :
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
, , :
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
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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
, , , , , , :
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
, , , :
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
, , , , , , , , , , , :
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
, , , :
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
, , , , , , , :
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
, :
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
, , , , :
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
, , , :
Name TinyGPU
Linux based GPGPU computer / High performance computer TinyGPU
- 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.
Model: GPGPU-Cluster
Location: Erlangen
URL: https://hpc.fau.de/systems-services/systems-documentation-instructions/clusters/tinygpu-cluster/
Related Research Areas:
Related Research Projects:
- Teilprojekt P12 - Postdoctoral Project: Quantum-to-Continuum Model of Thermoset Fracture
- Video-based Re-Identification for Animals
- Metaprogrammierung für Beschleunigerarchitekturen
- Characterization of molecular diffusion in liquids with dissolved gases
- International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
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In: Proceedings of the AES Conference on Semantic Audio, Erlangen, Germany: 2017
, , , , :
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
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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
, , , , :
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
, , , , , , , , , :
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
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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
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ANALYSIS OF EMBEDDED GPU ARCHITECTURES FOR AI IN NEUROMUSCULAR APPLICATIONS
In: IADIS International Journal on Computer Science and Information Systems 19 (2024), p. 1-14
ISSN: 1646-3692
DOI: 10.33965/ijcsis_2024190101
URL: http://www.iadisportal.org/ijcsis/papers/2024190101.pdf
, , , , :
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
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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
, , , , , , :
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
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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
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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
, , :
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
, , , :
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
, , , , :
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
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Learning a Hand Model from Dynamic Movements Using High-Density EMG and Convolutional Neural Networks
In: IEEE Transactions on Biomedical Engineering (2024)
ISSN: 0018-9294
DOI: 10.1109/TBME.2024.3432800
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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
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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
, , , , , :
A Metadynamics-Based Protocol for the Determination of GPCR-Ligand Binding Modes
In: International Journal of Molecular Sciences 20 (2019)
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DOI: 10.3390/ijms20081970
, , :
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
, , :
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
, , :
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
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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
, , , , , , , , :
Effect of Ions and Sequence Variants on the Antagonist Binding Properties of the Histamine H1 Receptor
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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
, :
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
, , , , , , :
Molecular dynamics simulations of liquid ethane up to 298.15 K
In: Molecular Physics (2023), Article No.: e2211401
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DOI: 10.1080/00268976.2023.2211401
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Data-Driven Solo Voice Enhancement for Jazz Music Retrieval
In: Proceedings of the IEEE International Conference on Acoustics, Speech, and Signal Processing (ICASSP) 2017
, , , :
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
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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
, , :
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
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DOI: 10.1021/acs.jmedchem.1c01574
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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
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DOI: 10.1371/journal.ppat.1006418
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Singing Voice Detection in Opera Recordings: A Case Study on Robustness and Generalization
In: Electronics 10 (2021)
ISSN: 2079-9292
DOI: 10.3390/electronics10101214
, , :
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
, , , , , , , , , , :
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
, , , :
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
, , , :
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
, , , , , , , , , :
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
, , , :
Ansätze zur datengetriebenen Transkription einstimmiger Jazzsoli
In: Proceedings of the Deutsche Jahrestagung für Akustik (DAGA), München, Germany: 2018
, , :
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
, , , , :
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
, , , , , , , , , :
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
, :
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
, , , , , , , , , , , , , :
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
, , , :
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
, :
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
, , , , , , , , , , :
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
, , , , , , , , :
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
, , , , , , , , , , , , , :
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
, , , , , , :
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
, , , , , , , , , :
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
, , , , , , , , , :
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
, :
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
, :
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
, , , :
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
, , , , , , :
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
, , , , , , , , , , , :
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
, , :
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
, , , , , , :
Characterization of a lipid nanoparticle for mRNA delivery using molecular dynamics
In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, NEW YORK: 2021
, :
mRNA lipid nanoparticle phase transition
In: Biophysical Journal (2022)
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2022.08.037
, :
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
, , , , :
Name Emmy
Linux based parallel computer / High performance computer Emmy
- 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
Model: HPC-Cluster 2013
Construction Year: 2013
Location: Erlangen
URL: https://www.hpc.fau.de/systems-services/systems-documentation-instructions/clusters/emmy-cluster/
Funding source: Deutsche Forschungsgemeinschaft (DFG)
Related Research Areas:
Related Research Projects:
- Mesoscopic simulation of the selective beam melting process
- Pre-standardisation of incremental FIB micro-milling for intrinsic stress evaluation at the sub-micron scale
- Characterization of molecular diffusion in liquids with dissolved gases
- International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
- Substrate impact on flow induced particle motion in laminar shear flow
- Numerical modeling of local material properties and thereof derived process strategies for powder bed based additive manufacturing of bulk metallic glasses (T2)
- Cooperative Action of SNARE Peptides in Fusion
- Accurate determination of binary gas diffusion coefficients by using laser-optical measurement methods and molecular dynamics simulations
- Modellgestützte Auswertung von Diffusionsexperimenten an binären Gasgemischen in einer Loschmidt-Zelle
- Teilprojekt P12 - Postdoctoral Project: Quantum-to-Continuum Model of Thermoset Fracture
- Dispersion Effects on Reactivity and Chemo-, Regio- and Stereoselectivity in Organocatalysed Domino Reactions: A Joint Experimental and Theoretical Study
- Schädigungsmechanismen und mikrostrukturelle Einflussgrößen auf die Ermüdungslebensdauer metallischer Werkstoffe im VHCF-Bereich
- The role of SNARE TMDs during exocytosis of secretory granules
- GRK 1962: Dynamische Wechselwirkungen an Biologischen Membranen – von Einzelmolekülen zum Gewebe
- Characterization of molecular diffusion in liquids with dissolved gases
- Selbstadaption für zeitschrittbasierte Simulationstechniken auf heterogenen HPC-Systemen
- Ultra-Skalierbare Multiphysiksimulationen für Erstarrungsprozesse in Metallen
- Influence of Topological Anisotropy on the Mechanical Properties of Silicate Glasses
- Theory
- Thermophysical Properties of Long-Chained Hydrocarbons, Alcohols, and their Mixtures with Dissolved Gases
Related Publications:
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
, , , :
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
, , , , , , , , , , , , :
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
, , , , :
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
, , , , , , , , :
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
, , , , :
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
, , , , , :
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
, , :
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
, , , , , , :
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
, , , , :
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
, , , , , :
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
, , , :
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
, , :
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
, , :
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
, , , :
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
, , , , , :
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
, :
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
, , , , :
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
, , , , :
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
, , :
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
, , , :
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
, , , , :
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
, , , , , , , , , , , , , , , , , , , , , , , , , :
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
, , , , , :
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
, , , :
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
, , , , :
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
, , , , , , , :
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
, , , , , :
Towards a clinically applicable computational larynx model
In: Applied Sciences 9 (2019), Article No.: 2288
ISSN: 2076-3417
DOI: 10.3390/app9112288
, , , , , :
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
, , , , , , , , :
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
, , , , , , :
An Isolable Terminal Imido Complex of Palladium and Catalytic Implications
In: Angewandte Chemie International Edition (2018)
ISSN: 1433-7851
DOI: 10.1002/anie.201809152
, , , , , :
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
, , :
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
, , , , :
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
, , , , :
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
, , , , :
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
, , , , , , , , :
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
, , , :
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
, , , , , , , , :
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
, , , , , , , , , , :
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
, , , , , :
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
, , , :
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
, , , :
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
, , , :
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
, , , , , :
Fluid-structure-interaction simulations of forming-air impact thermoforming
In: Polymer Engineering and Science (2022)
ISSN: 0032-3888
DOI: 10.1002/pen.25926
, , , , , :
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
, , , , , , , :
Effect of lattice mismatch and shell thickness on strain in core@shell nanocrystals
In: Nanoscale Advances (2020)
ISSN: 2516-0230
DOI: 10.1039/D0NA00061B
, , , , , , :
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
, , , , :
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
, , , , , , , :
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
, , :
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
, , , :
Efficient optical simulation of nano structures in thin-film solar cells
DOI: 10.1117/12.2312545
, , :
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
, , , , , :
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
, , , , :
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
, , , , , , , , , , , , , , , :
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
, , , , , , , , , , :
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
, , :
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
, , , :
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
, , , , :
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
, , , , :
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
, , , :
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
, , :
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
, , , , , , , , , , , :
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
, , , , , , :
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
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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
, , , , , , :
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
, :
Prominent Midlatitude Circulation Signature in High Asia's Surface Climate During Monsoon
In: Journal of Geophysical Research: Atmospheres (2017)
ISSN: 2169-897X
, , , , :
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
, , , , , :
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
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