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Publications in 2019

Journal articles, Articles in proceedings or books, Books, Ph.D. theses, Master and Bachelor theses, Reports and Internal Reports

Journal articles 2019

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Towards Understanding the Origin of Cosmic-Ray Electrons
Physical review letters 122(10), 101101 () [10.1103/PhysRevLett.122.101101] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Towards Understanding the Origin of Cosmic-Ray Positrons
Physical review letters 122(4), 041102 () [10.1103/PhysRevLett.122.041102] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Stability and Local Unfolding of SOD1 in the Presence of Protein Crowders
The journal of physical chemistry <Washington, DC> / B B, Condensed matter, materials, surfaces, interfaces & biophysical 123(9), 1920-1930 () [10.1021/acs.jpcb.8b10774] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Pseudomonas aeruginosa esterase PA2949, a bacterial homolog of the human membrane esterase ABHD6: expression, purification and crystallization
Acta crystallographica / F Structural biology communications Section F F75(4), 270 - 277 () [10.1107/S2053230X19002152] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Roberge-Weiss endpoint and chiral symmetry restoration in N f = 2 + 1 QCD
Physical review / D 99(1), 014502 () [10.1103/PhysRevD.99.014502] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Towards the equation of state at finite density from the lattice
Nuclear physics <Amsterdam> / A 982, 223 - 226 () [10.1016/j.nuclphysa.2018.12.016] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Creating retrogradely orbiting planets by prograde stellar fly-bys
Astronomy and astrophysics 621, A101 - () [10.1051/0004-6361/201833729] BibTeX | EndNote: XML, Text | RIS

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Sub-cycle dynamics in relativistic nanoplasma acceleration
Scientific reports 9(1), 7321 () [10.1038/s41598-019-43635-3] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A new method ($M^3$Fusion v1) for combining observations and multiple model output for an improved estimate of the global surface ozone distribution
Geoscientific model development 12(3), 955 - 978 () [10.5194/gmd-12-955-2019] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Massively parallel quantum computer simulator, eleven years later
Computer physics communications 237, 47-61 () [10.1016/j.cpc.2018.11.005] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Separation of conditions as a prerequisite for quantum theory
Annals of physics 403, 112-135 () [10.1016/j.aop.2019.01.012] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Converging a Knowledge-Based Scoring Function: DrugScore2018
Journal of chemical information and modeling 59(1), 509–521 () [10.1021/acs.jcim.8b00582] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Nutrient exchange in arbuscular mycorrhizal symbiosis from a thermodynamic point of view
The new phytologist 222(2), 1043-1053 () [10.1111/nph.15646]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Trying to constrain the location of the QCD critical endpoint with lattice simulations
Nuclear physics <Amsterdam> / A 982, 843 - 846 () [10.1016/j.nuclphysa.2018.12.015]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Cross-correlations of conserved charges from the lattice
Nuclear physics <Amsterdam> / A 982, 303 - 306 () [10.1016/j.nuclphysa.2018.08.027] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The inverse scattering problem for a conductive boundary condition and transmission eigenvalues
Applicable analysis n/a, n/a () [10.1080/00036811.2018.1504028]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Analysis of new direct sampling indicators for far-field measurements
Inverse problems 35(5), 054002 () [10.1088/1361-6420/ab08be] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The MPI_T Events Interface: An Early Evaluation and Overview of the Interface
Parallel computing 85, 119-130 () [10.1016/j.parco.2018.12.006] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Spontaneous Fluctuations in Mesoscopic Simulations of Nematic Liquid Crystals
Fluctuation and noise letters 18, n/a () [10.1142/S0219477519500111]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Theoretical foundation of the weighted Laplace inpainting problem
Applications of mathematics 64(3), 281-300 () [10.21136/AM.2019.0206-18] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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From ERA-Interim to ERA5: the considerable impact of ECMWF's next-generation reanalysis on Lagrangian transport simulations
Atmospheric chemistry and physics 19(5), 3097 - 3124 () [10.5194/acp-19-3097-2019] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Calcium-promoted interaction between the C2-domain protein EHB1 and metal transporter IRT1 inhibits Arabidopsis iron acquisition
Plant physiology NA, pp.00163.2019 - () [10.1104/pp.19.00163]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Phosphorylated tyrosine 93 of hepatitis C virus nonstructural protein 5A is essential for interaction with host c-Src and efficient viral replication
The journal of biological chemistry 294, 7388-7402 () [10.1074/jbc.RA119.007656]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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JUWELS: Modular Tier-0/1 Supercomputer at the Jülich Supercomputing Centre
Journal of large-scale research facilities 5, A135 () [10.17815/jlsrf-5-171] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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JUST: Large-Scale Multi-Tier Storage Infrastructure at the Jülich Supercomputing Centre
Journal of large-scale research facilities 5, A136 () [10.17815/jlsrf-5-172] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Accelerating Hybrid Monte Carlo simulations of the Hubbard model on the hexagonal lattice
Computer physics communications 236, 15-25 () [10.1016/j.cpc.2018.10.008] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Calculating the turbulent fluxes in the atmospheric surface layer with neural networks
Geoscientific model development 12(5), 2033 - 2047 () [10.5194/gmd-12-2033-2019] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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JAK2 p.G571S in B-cell precursor acute lymphoblastic leukemia: a synergizing germline susceptibility
Leukemia NA, NA () [10.1038/s41375-019-0459-z]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Performance of ODROID-MC1 for scientific flow problems
Future generation computer systems 95, 149 - 162 () [10.1016/j.future.2018.12.059] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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ESERK5: A fifth-order extrapolated stabilized explicit Runge–Kutta method
Journal of computational and applied mathematics 356, 22-36 () [10.1016/j.cam.2019.01.040] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Diattenuation Imaging reveals different brain tissue properties
Scientific reports 9(1), 1939 () [10.1038/s41598-019-38506-w] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Co-culture of the fungus Fusarium tricinctum with Streptomyces lividans induces production of cryptic naphthoquinone dimers
RSC Advances 9(3), 1491 - 1500 () [10.1039/C8RA09067J] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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SAGE: Percipient Storage for Exascale Data Centric Computing
Parallel computing 83, 22-33 () [10.1016/j.parco.2018.03.002] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Improving soil moisture and runoff simulations at 3 km over Europe using land surface data assimilation
Hydrology and earth system sciences 23(1), 277 - 301 () [10.5194/hess-23-277-2019] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Novel Fluorescent Cyclic Nucleotide Derivatives to Study CNG and HCN Channel Function
Biophysical journal NA, S0006349519303856 () [10.1016/j.bpj.2019.05.006]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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A Hypothesis for the Rapid Formation of Planets
The astrophysical journal / 2 Letters Part 2 874(2), L34 - () [10.3847/2041-8213/ab0fa0]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Design, Synthesis and Biological Evaluation of β-Peptoid-Capped HDAC Inhibitors with Anti-Neuroblastoma and Anti-Glioblastoma Activity
MedChemComm N/A, n/a () [10.1039/C8MD00454D]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Novel 3,4-Dihydroisocoumarins Inhibit Human P-gp and BCRP in Multidrug Resistant Tumors and Demonstrate Substrate Inhibition of Yeast Pdr5
Frontiers in pharmacology 10, 400 () [10.3389/fphar.2019.00400] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structural Determinants of the Prion Protein N-Terminus and Its Adducts with Copper Ions
International journal of molecular sciences 20(1), 18 () [10.3390/ijms20010018] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The community atmospheric chemistry box model CAABA/MECCA-4.0
Geoscientific model development 12(4), 1365 - 1385 () [10.5194/gmd-12-1365-2019] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Cosolvent-enhanced Sampling and Unbiased Identification of Cryptic Pockets Suitable for Structure-based Drug Design
Journal of chemical theory and computation 15(5), 3331–3343 () [10.1021/acs.jctc.8b01295] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein–Lipid-Bilayer System Building
Journal of chemical information and modeling NA, acs.jcim.9b00269 () [10.1021/acs.jcim.9b00269]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Gravity waves in global high‐resolution simulations with explicit and parameterized convection
Journal of geophysical research / D Atmospheres D 124(8), 4446-4459 () [10.1029/2018JD030073] BibTeX | EndNote: XML, Text | RIS

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FK506 resistance of Saccharomyces cerevisiae Pdr5 and Candida albicans Cdr1 involves mutations in the transmembrane domains and extracellular loops
Antimicrobial agents and chemotherapy 63(1), e01146-18 () [10.1128/AAC.01146-18] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The global aerosol–climate model ECHAM6.3–HAM2.3 – Part 1: Aerosol evaluation
Geoscientific model development 12(4), 1643 - 1677 () [10.5194/gmd-12-1643-2019] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP
The international journal of high performance computing applications 32(2), 227 - 241 () [10.1177/1094342017727060]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Dissolved organic matter characteristics of deciduous and coniferous forests with variable management: different at the source, aligned in the soil
Biogeosciences 16(7), 1411 - 1432 () [10.5194/bg-16-1411-2019] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Rapid interpretation of small-angle X-ray scattering data
PLoS Computational Biology 15(3), e1006900 - () [10.1371/journal.pcbi.1006900] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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ChASE: Chebyshev Accelerated Subspace iteration Eigensolver for sequences of Hermitian eigenvalue problems
ACM transactions on mathematical software 45(2), 21 () [10.1145/3313828] OpenAccess  Download fulltext Files  Download fulltextFulltext by arXiv.org Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Non-linear Least-Squares Optimization of Rational Filters for the Solution of Interior Hermitian Eigenvalue Problems
Frontiers in applied mathematics and statistics 5, 5 () [10.3389/fams.2019.00005] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Dynamical Coupling between Hurricane Matthew and the Middle to Upper Atmosphere via Gravity Waves
Journal of geophysical research / Space physics Space physics [...] 124(5), 3589-3608 () [10.1029/2018JA026453] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Quantitative Three-Dimensional Reconstructions of Excitatory Synaptic Boutons in Layer 5 of the Adult Human Temporal Lobe Neocortex: A Fine-Scale Electron Microscopic Analysis
Cerebral cortex n/a, n/a () [10.1093/cercor/bhy146]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

Articles in proceedings or books 2019

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Arbor — A Morphologically-Detailed Neural Network Simulation Library for Contemporary High-Performance Computing Architectures
2019 27th Euromicro International Conference on Parallel, Distributed and Network-Based Processing (PDP), PaviaPavia, Italy, 13 Feb 2019 - 15 Feb 20192019-02-132019-02-15 IEEE 274-282 () [10.1109/EMPDP.2019.8671560] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Remote Sensing Data Analytics with the Udocker Container Tool using Multi-GPU Deep Learning Systems
Proc. of the 2019 conference on Big Data from Space (BiDS’2019), EUR 29660 EN, ISBN 978-92-76-00034-1, doi:10.2760/848593
Conference on Big Data from Space (BiDS'19), MunichMunich, Germany, 19 Feb 2019 - 21 Feb 20192019-02-192019-02-21
Luxembourg : Publications Office of the European Union 177-180 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Quark orbital angular momentum in the proton evaluated using a direct derivative method
36th Annual International Symposium on Lattice Field Theory, Lattice 2018, East Lansing, MichiganEast Lansing, Michigan, USA, 22 Jul 2018 - 28 Jul 20182018-07-222018-07-28 Trieste : SISSA, Proceedings of Science LATTICE2018, 7 p. () OpenAccess  Download fulltext Files  Download fulltextFulltext by arXiv.org Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Peptide Folding in Cellular Environments: A Monte Carlo and Markov Modeling Approach
Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes / Liwo, Adam (Editor) ; Cham : Springer International Publishing, 2019, Chapter 13 ; ISBN: 978-3-319-95842-2=978-3-319-95843-9 Cham : Springer International Publishing, Springer Series on Bio- and Neurosystems 8, 453 - 466 () [10.1007/978-3-319-95843-9_13] BibTeX | EndNote: XML, Text | RIS

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$K \pi$ scattering and the $K^*(892)$ resonance in 2+1 flavor QCD
36th Annual International Symposium on Lattice Field Theory, Lattice 2018, East Lansing, MichiganEast Lansing, Michigan, USA, 22 Jul 2018 - 28 Jul 20182018-07-222018-07-28 Trieste : SISSA, Proceedings of Science LATTICE2018, 7 p. () OpenAccess  Download fulltext Files  Download fulltextFulltext by arXiv.org Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Towards Predictive Monitoring of Research Infrastructures
ALLDATA 2019, The Fifth International Conference on Big Data, Small Data, Linked Data and Open Data
The Fifth International Conference on Big Data, Small Data, Linked Data and Open Data, ALLDATA 2019, ValenciaValencia, Spain, 24 Mar 2019 - 28 Mar 20192019-03-242019-03-28
IARIA 37-40 ()  Download fulltext Files  Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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SCIPHI Score-P and Cube Extensions for Intel Phi
Tools for High Performance Computing 2017
11th International Workshop on Parallel Tools for High Performance Computing, DresdenDresden, Germany, 11 Sep 2017 - 12 Sep 20172017-09-112017-09-12
Cham : Springer International Publishing 85-104 () [10.1007/978-3-030-11987-4_6] OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Modular Supercomputing Architecture: from Idea to Production; 3rd
Contemporary High Performance Computing: From Petascale toward Exascale, Volume 3 FL, USA : CRC Press 3, : 3rd, 223-251 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Books 2019

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Best Practice Guide - Modern Interconnects; Version 1.0
PRACE, PRACE Best Practice Guide : Version 1.0, 21 p. () OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Mathematical Morphology and Its Applications to Signal and Image Processing
14th International Symposium on Mathematical Morphology, ISMM 2019, SaarbrückenSaarbrücken, Germany, 8 Jul 2019 - 10 Jul 20192019-07-082019-07-10 Heidelberg : Springer, Lecture Notes in Computer Science 11564, () BibTeX | EndNote: XML, Text | RIS

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Extreme Data Workshop 2018 Forschungszentrum Jülich, 18 – 19 September 2018 Proceedings
Jülich : Forschungszentrum Jülich GmbH Znetralbibliothek, Verlag, Schriften des Forschungszentrums Jülich IAS Series 40, 64 pp. () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Ph.D. Theses 2019

Bachelor, Master and Diploma theses 2019

Reports and Internal reports 2019

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Best Practice Guide - Modern Interconnects; Version 1.0
PRACE, PRACE Best Practice Guide : Version 1.0, 21 p. () OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS


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