Institute for Advanced Simulation (IAS)

Jülich Supercomputing Centre (JSC)

Publications 2021

Journal Article Aguilar, M. ; Ali Cavasonza, L. ; Ambrosi, G. ; et al
The Alpha Magnetic Spectrometer (AMS) on the international space station: Part II — Results from the first seven years
Physics reports 894, 1-116 (2021) [10.1016/j.physrep.2020.09.003]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Aguilar, M. ; Cavasonza, L. A. ; Allen, M. S. ; et al
Properties of Iron Primary Cosmic Rays: Results from the Alpha Magnetic Spectrometer
Physical review letters 126(4), 041104 (2021) [10.1103/PhysRevLett.126.041104]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Aguilar, M. ; Cavasonza, L. A. ; Allen, M. S. ; et al
Properties of Heavy Secondary Fluorine Cosmic Rays: Results from the Alpha Magnetic Spectrometer
Physical review letters 126(8), 081102 (2021) [10.1103/PhysRevLett.126.081102]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Aguilar, M. ; Cavasonza, L. A. ; Alpat, B. ; et al
Properties of a New Group of Cosmic Nuclei: Results from the Alpha Magnetic Spectrometer on Sodium, Aluminum, and Nitrogen
Physical review letters 127(2), 021101 (2021) [10.1103/PhysRevLett.127.021101]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Aguilar, M. ; Cavasonza, L. A. ; Ambrosi, G. ; et al
Periodicities in the Daily Proton Fluxes from 2011 to 2019 Measured by the Alpha Magnetic Spectrometer on the International Space Station from 1 to 100 GV
Physical review letters 127(27), 271102 (2021) [10.1103/PhysRevLett.127.271102]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Aguilar, M. ; Cavasonza, L. A. ; Alpat, B. ; et al
Erratum: Properties of a New Group of Cosmic Nuclei: Results from the Alpha Magnetic Spectrometer on Sodium, Aluminum, and Nitrogen [Phys. Rev. Lett. 127 , 021101 (2021)]
Physical review letters 127(15), 159901 (2021) [10.1103/PhysRevLett.127.159901]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Ahmad, S.FZJ* ; Strunk, C. H. ; Schott, S.FZJ* ; Jaeger, K.-E.FZJ* ; Kovacic, F. (Corresponding author)FZJ* ; Gohlke, H. (Corresponding author)FZJ*
Substrate Access Mechanism in a Novel Membrane-Bound Phospholipase A of Pseudomonas aeruginosa Concordant with Specificity and Regioselectivity
Journal of chemical information and modeling 61(11), 5626–5643 (2021) [10.1021/acs.jcim.1c00973]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Alam, S. ; Bartolome, J. ; Bassini, S. ; Carpene, M. ; Cestari, M. ; Combeau, F. ; Girona, S. ; Gorini, S. ; Fiameni, G. ; Hagemeier, B.FZJ* ; Herten, A.FZJ* ; Kiapidou, N. ; Klijn, W.FZJ* ; Krause, D.FZJ* ; Lafoucriere, J.-C. ; Leong, C. ; Leibovici, T. ; Lippert, T.FZJ* ; McMurtrie, C. ; Mezentsev, P.FZJ* ; Nahm, A.FZJ* ; Orth, B.FZJ* ; Pleiter, D. (Corresponding author)FZJ* ; Schulthess, T. ; von St. Vieth, B.FZJ* ; Testi, D. ; Wiber, G.
Fenix: Distributed e-Infrastructure Services for EBRAINS
2021Brain-Inspired Computing / Amunts, Katrin (Editor) [https://orcid.org/0000-0001-5828-0867] ; Cham : Springer International Publishing, 2021, Chapter 6 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-030-82426-6=978-3-030-82427-3 ; doi:10.1007/978-3-030-82427-3
BrainComp 2019 - Workshop on Brain-Inspired Computing, BrainComp 2019, CetraroCetraro, Italy, 15 Jul 2019 - 19 Jul 20192019-07-152019-07-19 Cham : Springer International Publishing, Lecture Notes in Computer Science 12339, 81 - 89 (2021) [10.1007/978-3-030-82427-3_6]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Aljawad, H. ; Rüttgers, M.FZJ* ; Lintermann, A.FZJ* ; Schröder, W.RWTH* ; Lee, K. C. (Corresponding author)
Effects of the Nasal Cavity Complexity on the Pharyngeal Airway Fluid Mechanics: A Computational Study
Journal of digital imaging 34, 1120–1133 (2021) [10.1007/s10278-021-00501-x]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Alvarez, D. (Corresponding author)FZJ*
JUWELS Cluster and Booster: Exascale Pathfinder with Modular Supercomputing Architecture at Juelich Supercomputing Centre
Journal of large-scale research facilities 7, A183 (2021) [10.17815/jlsrf-7-183]2021 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book Amaya, J. (Corresponding author)
Space weather with DLMOS, xPic and GMM
2021Porting applications to a Modular Supercomputer - Experiences from the DEEP-EST project Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag Jülich, Schriften des Forschungszentrums Jülich IAS Series 48, 109-144 (2021)2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Book/Proceedings Amunts, K. (Corresponding author)FZJ* ; Grandinetti, L. (Editor) ; Lippert, T. (Editor)FZJ* ; Petkov, N. (Editor)
Brain-Inspired Computing; 4th International Workshop, BrainComp 2019 Cetraro, Italy, July 15–19, 2019 Revised Selected Papers
20214th International Workshop on Brain-Inspired Computing, CetraroCetraro, Italy, 15 Jul 2019 - 19 Jul 20192019-07-152019-07-19 Cham : Springer International Publishing, Lecture Notes in Computer Science 12339, - (2021)2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Amunts, K. (Corresponding author)FZJ* ; Lippert, T.FZJ*
Brain research challenges supercomputing
Science 374(6571), 1054 - 1055 (2021) [10.1126/science.abl8519]2021 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Armejach, A. ; Brank, B.FZJ* ; Cortina, J. ; Dolique, F. ; Hayes, T. ; Ho, N.FZJ* ; Lagadec, P.-A. ; Lemaire, R. ; Lopez-Paradis, G. ; Marliac, L. ; Moreto, M. ; Marcuello, P. ; Pleiter, D. (Corresponding author)FZJ* ; Tan, X. ; Derradji, S.
Mont-Blanc 2020: Towards Scalable and Power Efficient European HPC Processors
20212021 Design, Automation & Test in Europe Conference & Exhibition (DATE) : [Proceedings] - IEEE, 2021. - ISBN 978-3-9819263-5-4 - doi:10.23919/DATE51398.2021.9474093
2021 Design, Automation & Test in Europe Conference & Exhibition (DATE), GrenobleGrenoble, France, 1 Feb 2021 - 5 Feb 20212021-02-012021-02-05 136-141 (2021) [10.23919/DATE51398.2021.9474093]2021 Fulltext BibTeX | EndNote: XML, Text | RIS

Journal Article Astrakhantsev, N. Y. (Corresponding author) ; Braguta, V. V. ; Kolomoyets, N. V. ; Kotov, A. Y.FZJ* ; Kuznedelev, D. D. ; Nikolaev, A. A. ; Roenko, A.
Lattice Study of QCD Properties under Extreme Conditions: Temperature, Density, Rotation, and Magnetic Field
Physics of particles and nuclei 52(4), 536 - 541 (2021) [10.1134/S1063779621040079]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Astrakhantsev, N. ; Braguta, V. V. ; Kotov, A. Y. (Corresponding author)FZJ* ; Kuznedelev, D. D. ; Nikolaev, A. A.
Lattice study of QCD at finite chiral density: topology and confinement
The European physical journal / A 57(1), 15 (2021) [10.1140/epja/s10050-020-00326-2]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Banyard, T. P. (Corresponding author) ; Wright, C. J. ; Hindley, N. P. ; Halloran, G. ; Krisch, I. ; Kaifler, B. ; Hoffmann, L.FZJ*
Atmospheric Gravity Waves in Aeolus Wind Lidar Observations
Geophysical research letters 48(10), e2021GL092756 (2021) [10.1029/2021GL092756]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings Barakat, C. (Corresponding author)FZJ* ; Fritsch, S.FZJ* ; Riedel, M.FZJ* ; Brynjolfsson, S.Extern*
An HPC-Driven Data Science Platform to Speed-up Time Series Data Analysis of Patients with the Acute Respiratory Distress Syndrome
20212021 44th International Convention on Information, Communication and Electronic Technology (MIPRO), OpatijaOpatija, Croatia, 27 Sep 2021 - 1 Oct 20212021-09-272021-10-01 340 - 345 (2021) [10.23919/MIPRO52101.2021.9596840]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings Barakat, C. (Corresponding author)FZJ* ; Riedel, M.FZJ* ; Brynjolfsson, S.Extern* ; Cavallaro, G.FZJ* ; Busch, J.FZJ* ; Sedona, R.FZJ*
Design and Evaluation of an HPC-based Expert System to speed-up Retail Data Analysis using Residual Networks Combined with Parallel Association Rule Mining and Scalable Recommenders
20212021 44th International Convention on Information, Communication and Electronic Technology (MIPRO), OpatijaOpatija, Croatia, 27 Sep 2021 - 1 Oct 20212021-09-272021-10-01 274 - 279 (2021) [10.23919/MIPRO52101.2021.9596796]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Barbarino, F. ; Wäschenbach, L. ; Cavalho-Lemos, V. ; Dillenberger, M. ; Becker, K. ; Gohlke, H. (Corresponding author)FZJ* ; Cortese-Krott, M. M. (Corresponding author)
Targeting spectrin redox switches to regulate the mechanoproperties of red blood cells
Biological chemistry 402(3), 317–331 (2021) [10.1515/hsz-2020-0293]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Barbarossa, M. V. (Corresponding author) ; Fuhrmann, J.FZJ*
Germany’s next shutdown—Possible scenarios and outcomes
Influenza and other respiratory viruses 15(3), 326-330 (2021) [10.1111/irv.12827]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Barbarossa, M. V. ; Fuhrmann, J. (Corresponding author)FZJ*
Compliance with NPIs and possible deleterious effects on mitigation of an epidemic outbreak
Infectious disease modelling 6, 859 - 874 (2021) [10.1016/j.idm.2021.06.001]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Report Bartsch, V. (Corresponding author) ; Colin de Verdière, G. ; Nominé, J.-P. ; Ottaviani, D. ; Dragoni, D. ; Bouazza, C. ; Magugliani, F. ; Bowden, D. ; Allouche, C. ; Johansson, M. ; Terzo, O. ; Scarabosio, A. ; Vitali, G. ; Shagieva, F. ; Michielsen, K.FZJ*
< QC | HPC >: Quantum for HPC
ETP4HPC 16 p (2021) [10.5281/ZENODO.5555960]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Becker, D. ; Bharatam, P. V. ; Gohlke, H. (Corresponding author)FZJ*
F/G Region Rigidity is Inversely Correlated to Substrate Promiscuity of Human CYP Isoforms Involved in Metabolism
Journal of chemical information and modeling 61(8), 4023–4030 (2021) [10.1021/acs.jcim.1c00558]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Bellwied, R. ; Ratti, C. ; Borsányi, S. ; Parotto, P. ; Fodor, Z. ; Guenther, J. N. ; Katz, S. D. ; Pásztor, A. ; Pesznyák, D. ; Szabó, K. K. (Corresponding author)FZJ*
Corrections to the hadron resonance gas from lattice QCD and their effect on fluctuation-ratios at finite density
Physical review / D 104(9), 094508 (2021) [10.1103/PhysRevD.104.094508]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Berdnikova, D. V.Extern* ; Carloni, P.FZJ* ; Krauß, S. (Corresponding author)Extern* ; Rossetti, G. (Corresponding author)FZJ*
Role and Perspective of Molecular Simulation-Based Investigation of RNA–Ligand Interaction: From Small Molecules and Peptides to Photoswitchable RNA Binding
Molecules 26(11), 3384 - (2021) [10.3390/molecules26113384]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Betancourt, C. (Corresponding author)FZJ* ; Hagemeier, B.FZJ* ; Schröder, S.FZJ* ; Schultz, M. G.FZJ*
Context aware benchmarking and tuning of a TByte-scale air quality database and web service
Earth science informatics 14, 1597-1607 (2021) [10.1007/s12145-021-00631-4]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Betancourt, C.FZJ* ; Stomberg, T. ; Roscher, R. ; Schultz, M. G. (Corresponding author)FZJ* ; Stadtler, S.FZJ*
AQ-Bench: a benchmark dataset for machine learning on global air quality metrics
Earth system science data 13(6), 3013 - 3033 (2021) [10.5194/essd-13-3013-2021] special issue: "Benchmark datasets and machine learning algorithms for Earth system science data (ESSD/GMD inter-journal SI)"2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Betancourt, C.FZJ* ; Küppers, C.FZJ* ; Piansawan, T. ; Sager, U. ; Hoyer, A. B. ; Kaminski, H. ; Rapp, G. ; John, A. C. ; Küpper, M. ; Quass, U. ; Kuhlbusch, T. ; Rudolph, J. ; Kiendler-Scharr, A.FZJ* ; Gensch, I. (Corresponding author)FZJ*
Firewood residential heating – local versus remote influence on the aerosol burden
Atmospheric chemistry and physics 21(8), 5953 - 5964 (2021) [10.5194/acp-21-5953-2021]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Bode, M. (Corresponding author)FZJ* ; Gauding, M. ; Lian, Z. ; Denker, D. ; Davidovic, M. ; Kleinheinz, K. ; Jitsev, J.FZJ* ; Pitsch, H.
Using physics-informed enhanced super-resolution generative adversarial networks for subfilter modeling in turbulent reactive flows
Proceedings of the Combustion Institute 38(2), 2617 - 2625 (2021) [10.1016/j.proci.2020.06.022]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Bolnykh, V.FZJ* ; Rossetti, G.FZJ* ; Rothlisberger, U. ; Carloni, P. (Corresponding author)FZJ*
Expanding the boundaries of ligand–target modeling by exascale calculations
Wiley interdisciplinary reviews / Computational Molecular Science 11(4), e1535 (2021) [10.1002/wcms.1535]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Bonus, M. ; Häussinger, D. (Corresponding author) ; Gohlke, H. (Corresponding author)FZJ*
Liver cell hydration and integrin signaling
Biological chemistry 402(9), 1033-1045 (2021) [10.1515/hsz-2021-0193]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Borsányi, S. ; Fodor, Z. ; Guenther, J. N. ; Kara, R. ; Katz, S. D. ; Parotto, P. ; Pásztor, A. ; Ratti, C. ; Szabó, K. K. (Corresponding author)FZJ*
Lattice QCD Equation of State at Finite Chemical Potential from an Alternative Expansion Scheme
Physical review letters 126(23), 232001 (2021) [10.1103/PhysRevLett.126.232001]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Borsanyi, S. ; Fodor, Z. (Corresponding author) ; Guenther, J. N. ; Hoelbling, C. ; Katz, S. D. ; Lellouch, L. ; Lippert, T.FZJ* ; Miura, K. ; Parato, L. ; Szabo, K.FZJ* ; Stokes, F.FZJ* ; Toth, B. C. ; Török, C.FZJ* ; Varnhorst, L.
Leading hadronic contribution to the muon magnetic moment from lattice QCD
Nature <London> 593(7857), 51–55 (2021) [10.1038/s41586-021-03418-1]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Borsányi, S. ; Sexty, D. (Corresponding author)FZJ*
Topological susceptibility of pure gauge theory using density of states
Physics letters / B 815, 136148 - (2021) [10.1016/j.physletb.2021.136148]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Bracher, J. (Corresponding author) ; Wolffram, D. ; Deuschel, J. ; Görgen, K. ; Ketterer, J. L. ; Ullrich, A. ; Abbott, S. ; Barbarossa, M. V. ; Bertsimas, D. ; Bhatia, S. ; Bodych, M. ; Bosse, N. I. ; Burgard, J. P. ; Castro, L. ; Fairchild, G. ; Fuhrmann, J.FZJ* ; Funk, S. ; Gogolewski, K. ; Gu, Q. ; Heyder, S. ; Hotz, T. ; Kheifetz, Y. ; Kirsten, H. ; Krueger, T. ; Krymova, E. ; Li, M. L. ; Meinke, J. H.FZJ* ; Michaud, I. J. ; Niedzielewski, K. ; Ożański, T. ; Rakowski, F. ; Scholz, M. ; Soni, S. ; Srivastava, A. ; Zieliński, J. ; Zou, D. ; Gneiting, T. ; Schienle, M.
A pre-registered short-term forecasting study of COVID-19 in Germany and Poland during the second wave
Nature Communications 12(1), 5173 (2021) [10.1038/s41467-021-25207-0]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Braguta, V. V. ; Kotov, A. Y. (Corresponding author)FZJ* ; Kuznedelev, D. D. ; Roenko, A. A.
Influence of relativistic rotation on the confinement-deconfinement transition in gluodynamics
Physical review / D 103(9), 094515 (2021) [10.1103/PhysRevD.103.094515]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Brenzke, M. (Corresponding author)FZJ* ; Wiesen, S.FZJ* ; Bernert, M. ; Coster, D. ; Jitsev, J.FZJ* ; Liang, Y.FZJ* ; von Toussaint, U. ; ASDEX Upgrade Team ; EUROfusion MST1 Team
Divertor power load predictions based on machine learning
Nuclear fusion 61(4), 046023 - (2021) [10.1088/1741-4326/abdb94]2021 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Caviedes Voullieme, D. (Corresponding author)FZJ* ; Ahmadinia, E. ; Hinz, C.
Interactions of Microtopography, Slope and Infiltration Cause Complex Rainfall‐Runoff Behavior at the Hillslope Scale for Single Rainfall Events
Water resources research 57(7), e2020WR028127 (2021) [10.1029/2020WR028127]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Chang, K.-L. (Corresponding author) ; Schultz, M.FZJ* ; Lan, X. ; McClure-Begley, A. ; Petropavlovskikh, I. ; Xu, X. ; Ziemke, J. R.
Trend detection of atmospheric time series
Elementa 9(1), 00035 (2021) [10.1525/elementa.2021.00035]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Chasapis, K. (Corresponding author) ; Acquaviva, J.-T. ; Lührs, S.FZJ*
Integration of Parallel I/O Library and Flash Native Accelerators: An Evaluation of SIONlib with IME
2021Proceedings of the Workshop on Challenges and Opportunities of Efficient and Performant Storage Systems
EuroSys '21: Sixteenth European Conference on Computer Systems, Online EventOnline Event, UK, 26 Apr 2021 - 28 Apr 20212021-04-262021-04-28 ACM New York, NY, USA, CHEOPS '21 8 pp. (2021) [10.1145/3439839.3458736]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Chavan, P. ; Fadnavis, S. (Corresponding author) ; Chakroborty, T. ; Sioris, C. E. ; Griessbach, S.FZJ* ; Müller, R.FZJ*
The outflow of Asian biomass burning carbonaceous aerosol into the upper troposphere and lower stratosphere in spring: radiative effects seen in a global model
Atmospheric chemistry and physics 21(18), 14371 - 14384 (2021) [10.5194/acp-21-14371-2021]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings Cherti, M. (Corresponding author)FZJ* ; Jitsev, J. (Corresponding author)FZJ*
Effect of Pre-Training Scale on Intra- and Inter-Domain Full and Few-Shot Transfer Learning for Natural and Medical X-Ray Chest Images
2021Medical Imaging Meets NeurIPS (MedNeurIPS), Sydney / onlineSydney / online, Australia, 6 Dec 2021 - 14 Dec 20212021-12-062021-12-14 1-6 (2021)2021 Files Fulltext Fulltext by OpenAccess repository Fulltext by arXiv.org BibTeX | EndNote: XML, Text | RIS

Journal Article Chew, J. (Corresponding author)FZJ* ; Gibbon, P.FZJ* ; Brömmel, D.FZJ* ; Wauters, T.FZJ* ; Gribov, Y. ; de Vries, P.
Three-dimensional first principles simulation of a hydrogen discharge
Plasma physics and controlled fusion 63(4), 045012 - (2021) [10.1088/1361-6587/abdd75]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Chew, J. (Corresponding author)FZJ* ; Gibbon, P.FZJ* ; Brömmel, D.FZJ* ; de Vries, P. (Collaboration author) ; Gribov, Y. (Collaboration author)
First principles 3D simulation of tokamak plasma breakdown
202147th EPS Plasma Physics conference, OnlineOnline, Online, 21 Jun 2021 - 25 Jun 20212021-06-212021-06-25 Europhysics conference abstracts 45A, 141-144 (2021) [10.34734/FZJ-2023-05543]2021 OpenAccess Files Fulltext BibTeX | EndNote: XML, Text | RIS

Journal Article Chitgar, Z. M. (Corresponding author)FZJ* ; Adam, R.FZJ* ; Greb, C.FZJ* ; Lehrach, A.FZJ* ; Büscher, M.FZJ* ; Gibbon, P.FZJ*
Theory of circularly polarized harmonic generation using bi-colour lasers in underdense plasmas
Plasma physics and controlled fusion 63(3), 035023 - (2021) [10.1088/1361-6587/abd9e1]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Dissertation / PhD Thesis Chitgar, Z. (Corresponding author)FZJ*
Optical control of laser-driven X-ray and XUV radiation sources
RWTH Aachen xii, 111 p. (2021) [10.18154/RWTH-2021-10211]2021 = Dissertation, RWTH Aachen, 2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Christiansen, A. ; Weiel, M. ; Winkler, A. ; Schug, A.FZJ* ; Reinstein, J. (Corresponding author)
The Trimeric Major Capsid Protein of Mavirus is stabilized by its Interlocked N-termini Enabling Core Flexibility for Capsid Assembly
Journal of molecular biology 433(7), 166859 - (2021) [10.1016/j.jmb.2021.166859]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Colliard-Granero, A. ; Batool, M. ; Jankovic, J. ; Jitsev, J.FZJ* ; Eikerling, M. H.FZJ* ; Malek, K. (Corresponding author)FZJ* ; Eslamibidgoli, M. J. (Corresponding author)FZJ*
Back cover
Nanoscale 14(1), 206 - 206 (2021) [10.1039/D2NR90005J]2021 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Contreras, F. ; Nutschel, C.FZJ* ; Beust, L. ; Davari, M. D. ; Gohlke, H. (Corresponding author)FZJ* ; Schwaneberg, U. (Corresponding author)
Can Constraint Network Analysis guide the identification phase of KnowVolution? A case study on improved thermostability of an endo-β-glucanase
Computational and structural biotechnology journal 19, 743-751 (2021) [10.1016/j.csbj.2020.12.034]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Coquelin, D. ; Sedona, R.FZJ* ; Riedel, M. (Corresponding author)FZJ* ; Götz, M.
Evolutionary Optimization of Neural Architectures in Remote Sensing Classification Problems
20212021 IEEE International Geoscience and Remote Sensing Symposium IGARSS : [Proceedings] - IEEE, 2021. - ISBN 978-1-6654-0369-6 - doi:10.1109/IGARSS47720.2021.9554309
IEEE International Geoscience and Remote Sensing Symposium, IGARSS 2021, BrusselsBrussels, Belgium, 12 Jul 2021 - 16 Jul 20212021-07-122021-07-16 IEEE 1587 - 1590 (2021) [10.1109/IGARSS47720.2021.9554309]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Costanzi, E. ; Kuzikov, M. ; Esposito, F. ; Albani, S.FZJ* ; Demitri, N. ; Giabbai, B. ; Camasta, M. ; Tramontano, E. ; Rossetti, G. (Corresponding author)FZJ* ; Zaliani, A. ; Storici, P. (Corresponding author)
Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L
International journal of molecular sciences 22(21), 11779 - (2021) [10.3390/ijms222111779]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Cui, H. ; Wang, X. ; Wesslowski, J. ; Tronser, T. ; Rosenbauer, J.FZJ* ; Schug, A.FZJ* ; Davidson, G. ; Popova, A. A. ; Levkin, P. A. (Corresponding author)
Assembly of Multi‐Spheroid Cellular Architectures by Programmable Droplet Merging
Advanced materials 33(4), 2006434 - (2021) [10.1002/adma.202006434]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Cysne, T. P. (Corresponding author) ; Guimarães, F. S. M.FZJ* ; Canonico, L. M. ; Rappoport, T. G. ; Muniz, R. B.
Orbital magnetoelectric effect in zigzag nanoribbons of p-band systems
Physical review / B 104(16), 165403 (2021) [10.1103/PhysRevB.104.165403]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article D'Arrigo, G. ; Gianquinto, E. ; Rossetti, G. (Corresponding author)FZJ* ; Cruciani, G. ; Lorenzetti, S. ; Spyrakis, F.
Binding of Androgen- and Estrogen-Like Flavonoids to Their Cognate (Non)Nuclear Receptors: A Comparison by Computational Prediction
Molecules 26(6), 1613 - (2021) [10.3390/molecules26061613]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article David, B. ; Schneider, P.FZJ* ; Schäfer, P. ; Pietruszka, J.FZJ* ; Gohlke, H. (Corresponding author)FZJ*
Discovery of new acetylcholinesterase inhibitors for Alzheimer’s disease: virtual screening and in vitro characterisation
Journal of enzyme inhibition and medicinal chemistry 36(1), 491 - 496 (2021) [10.1080/14756366.2021.1876685]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article DeLang, M. N. ; Becker, J. S. ; Chang, K.-L. ; Serre, M. L. ; Cooper, O. R. ; Schultz, M.FZJ* ; Schröder, S.FZJ* ; Lu, X. ; Zhang, L. ; Deushi, M. ; Josse, B. ; Keller, C. A. ; Lamarque, J.-F. ; Lin, M. ; Liu, J. ; Marécal, V. ; Strode, S. A. ; Sudo, K. ; Tilmes, S. ; Zhang, L. ; Cleland, S. E. ; Collins, E. L. ; Brauer, M. ; West, J. J. (Corresponding author)
Mapping Yearly Fine Resolution Global Surface Ozone through the Bayesian Maximum Entropy Data Fusion of Observations and Model Output for 1990–2017
Environmental science & technology 55(8), 4389 - 4398 (2021) [10.1021/acs.est.0c07742]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Delilbasic, A. ; Cavallaro, G. (Corresponding author)FZJ* ; Willsch, M.FZJ* ; Melgani, F. ; Riedel, M.FZJ* ; Michielsen, K.FZJ*
Quantum Support Vector Machine Algorithms for Remote Sensing Data Classification
20212021 IEEE International Geoscience and Remote Sensing Symposium IGARSS : [Proceedings] - IEEE, 2021. - ISBN 978-1-6654-0369-6 - doi:10.1109/IGARSS47720.2021.9554802
IEEE International Geoscience and Remote Sensing Symposium (IGARSS), BrusselsBrussels, Belgium, 12 Jul 2021 - 16 Jul 20212021-07-122021-07-16 IEEE 2608-2611 (2021) [10.1109/IGARSS47720.2021.9554802]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Di Lucchio, L. ; Gibbon, P. (Corresponding author)FZJ*
Post-acceleration of electron bunches from laser-irradiated nanoclusters
Physica scripta 96, 055603 (2021) [10.1088/1402-4896/abe77f]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Book/Dissertation / PhD Thesis Diaz, S. (Corresponding author)FZJ*
Structural plasticity as a connectivity generation and optimization algorithm in neural networks
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich IAS Series 47, 167 pp. (2021)2021 = Dissertation, RWTH Aachen University, 2021 Files Fulltext by OpenAccess repository Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings Effenberger, F. (Corresponding author) ; Vasile, R. ; Cherti, M.FZJ* ; Kesselheim, S.FZJ* ; Jitsev, J.FZJ*
Generative Adversarial Deep Learning with Solar Images
2021AGU Fall Meeting, AGU, New OrleansNew Orleans, USA, 13 Dec 2021 - 17 Dec 20212021-12-132021-12-17 1 pp. (2021)2021 BibTeX | EndNote: XML, Text | RIS

Journal Article El Harrar, T.FZJ* ; Frieg, B.FZJ* ; Davari, M. D. ; Jaeger, K.-E.FZJ* ; Schwaneberg, U. ; Gohlke, H. (Corresponding author)FZJ*
Aqueous ionic liquids redistribute local enzyme stability via long-range perturbation pathways
Computational and structural biotechnology journal 19, 4248-4264 (2021) [10.1016/j.csbj.2021.07.001]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book Erlingsson, E. (Corresponding author) ; Neukirchen, H. ; Riedel, M.FZJ*
Earth Science with NextDBSCAN, NextSVM and Deep Learning
2021Porting applications to a Modular Supercomputer - Experiences from the DEEP-EST project Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag Jülich, Schriften des Forschungszentrums Jülich IAS Series 48, 145-166 (2021)2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Eslamibidgoli, M. J. (Corresponding author)FZJ* ; Tipp, F.FZJ* ; Jitsev, J.FZJ* ; Jankovic, J. ; Eikerling, M. H.FZJ* ; Malek, K.FZJ*
Convolutional neural networks for high throughput screening of catalyst layer inks for polymer electrolyte fuel cells
RSC Advances 11(51), 32126 - 32134 (2021) [10.1039/D1RA05324H]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Fadnavis, S. (Corresponding author) ; Müller, R.FZJ* ; Chakraborty, T. ; Sabin, T. P. ; Laakso, A. ; Rap, A. ; Griessbach, S.FZJ* ; Vernier, J.-P. ; Tilmes, S.
The role of tropical volcanic eruptions in exacerbating Indian droughts
Scientific reports 11(1), 2714 (2021) [10.1038/s41598-021-81566-0]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Feld, C. (Corresponding author)FZJ* ; Geimer, M.FZJ* ; Hermanns, M.-A.FZJ* ; Saviankou, P.FZJ* ; Visser, A.FZJ* ; Mohr, B.FZJ*
Detecting Disaster Before It Strikes: On the Challenges of Automated Building and Testing in HPC Environments
2021Tools for High Performance Computing 2018 / 2019 / Mix, Hartmut (Editor) ; Cham : Springer International Publishing, 2021, Chapter 1 ; ISBN: 978-3-030-66056-7 ; doi:10.1007/978-3-030-66057-4
12th International Parallel Tools Workshop, StuttgartStuttgart, Germany, 17 Sep 2018 - 18 Sep 20182018-09-172018-09-18 Cham : Springer International Publishing 3-26 (2021) [10.1007/978-3-030-66057-4_1]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Fonck, S. (Corresponding author) ; Fritsch, S.FZJ* ; Kowalewski, S. ; Hensen, R. ; Stollenwerk, A.
Algorithmic distinction of ARDS and Heart Failure in ICU data from medical embedded systems by using a computer model
20214th IFAC Conference on Embedded Systems, Computational Intelligence and Telematics in Control, CESCIT 2021, ValenciennesValenciennes, France, 5 Jul 2021 - 7 Jul 20212021-07-052021-07-07 IFAC-PapersOnLine 54(4), 135 - 140 (2021) [10.1016/j.ifacol.2021.10.023] special issue: "4th IFAC Conference on Embedded Systems, Computational Intelligence and Telematics in Control CESCIT 2021: Valenciennes, France, 5-7 July 2021"2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Frieg, B.FZJ* ; Görg, B. ; Gohlke, H. (Corresponding author)FZJ* ; Häussinger, D. (Corresponding author)
Glutamine synthetase as a central element in hepatic glutamine and ammonia metabolism: novel aspects
Biological chemistry 402(9), 1063-1072 (2021) [10.1515/hsz-2021-0166]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Ganesan, H. ; Longsworth, M. ; Sutmann, G. (Corresponding author)FZJ*
Parallel hybrid Monte Carlo / Molecular Statics for Simulation of Solute Segregation in Solids
Journal of physics / Conference Series 1740(1), 012001 (2021) [10.1088/1742-6596/1740/1/012001]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Gertzen, C. G. W. ; Gohlke, H.FZJ* ; Häussinger, D. ; Herebian, D. ; Keitel, V. ; Kubitz, R. ; Mayatepek, E. ; Schmitt, L. (Corresponding author)
The many facets of bile acids in the physiology and pathophysiology of the human liver
Biological chemistry 402(9), 1047-1062 (2021) [10.1515/hsz-2021-0156]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Gonzalez Calaza, C. D. (Corresponding author)FZJ* ; Willsch, D.FZJ* ; Michielsen, K.FZJ*
Garden optimization problems for benchmarking quantum annealers
Quantum information processing 20(9), 305 (2021) [10.1007/s11128-021-03226-6]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Götschel, S. ; Minion, M. (Corresponding author) ; Ruprecht, D. ; Speck, R.FZJ*
Twelve Ways to Fool the Masses When Giving Parallel-in-Time Results
2021Parallel-in-Time Integration Methods
9th Workshop on Parallel-in-Time Integration, PinT9, onlineonline, online, 8 Jun 2020 - 12 Jun 20202020-06-082020-06-12 Cham : Springer International Publishing, Springer Proceedings in Mathematics & Statistics 356, 81 - 94 (2021) [10.1007/978-3-030-75933-9_4]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Graf, S. (Corresponding author)FZJ* ; Mextorf, O.FZJ*
JUST: Large-Scale Multi-Tier Storage Infrastructure at the Jülich Supercomputing Centre
Journal of large-scale research facilities 7, A180 (2021) [10.17815/jlsrf-7-180]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings Grosch, A. (Corresponding author)FZJ* ; Waldmann, M.RWTH* ; Göbbert, J. H.FZJ* ; Lintermann, A.FZJ*
A Web-Based Service Portal to Steer Numerical Simulations on High-Performance Computers
20218th European Medical and Biological Engineering Conference, EMBEC 2020, PortorozPortoroz, Slovenia, 29 Nov 2020 - 3 Dec 20202020-11-292020-12-03 Springer, Cham 80, 57-65 (2021) [10.1007/978-3-030-64610-3_8]2021 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Guenther, J. N. (Corresponding author) ; Borsányi, S. ; Fodor, Z. ; Kara, R. ; Katz, S. D. ; Parotto, P. ; Pásztor, A. ; Ratti, C. ; Szabó, K. K.FZJ*
The crossover line in the (T, μ)-phase diagram of QCD
Nuclear physics <Amsterdam> / A 1005, 121782 - (2021) [10.1016/j.nuclphysa.2020.121782]2021 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Gusenkova, D. (Corresponding author) ; Spiecker, M. ; Gebauer, R. ; Willsch, M.FZJ* ; Willsch, D.FZJ* ; Valenti, F. ; Karcher, N. ; Grünhaupt, L. ; Takmakov, I. ; Winkel, P. ; Rieger, D. ; Ustinov, A. V. ; Roch, N. ; Wernsdorfer, W. ; Michielsen, K.FZJ* ; Sander, O. ; Pop, I. M.
Quantum Nondemolition Dispersive Readout of a Superconducting Artificial Atom Using Large Photon Numbers
Physical review applied 15(6), 064030 (2021) [10.1103/PhysRevApplied.15.064030]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Haine, C. ; Haus, U.-U. ; Martinasso, M. ; Pleiter, D. (Corresponding author)FZJ* ; Tessier, F. ; Sarmany, D. ; Smart, S. ; Quintino, T. ; Tate, A.
A Middleware Supporting Data Movement in Complex and Software-Defined Storage and Memory Architectures
2021High Performance Computing / Jagode, Heike (Editor)
ISC High Performance 2021, FrankfurtFrankfurt, Germany, 22 Jun 2021 - 25 Jun 20212021-06-222021-06-25 Heidelberg : Springer, Lecture Notes in Computer Science 12761, 346 - 357 (2021) [10.1007/978-3-030-90539-2_23]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Harris, A. ; Wagner, M. ; Du, D. ; Raschka, S. ; Nentwig, L.-M. ; Gohlke, H.FZJ* ; Smits, S. H. J. ; Luisi, B. F. (Corresponding author) ; Schmitt, L. (Corresponding author)
Structure and efflux mechanism of the yeast pleiotropic drug resistance transporter Pdr5
Nature Communications 12(1), 5254 (2021) [10.1038/s41467-021-25574-8]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Hashemi, M. (Corresponding author) ; Vattikonda, A. N. ; Sip, V. ; Diaz-Pier, S.FZJ* ; Peyser, A.FZJ* ; Wang, H. ; Guye, M. ; Bartolomei, F. ; Woodman, M. M. ; Jirsa, V. K. (Corresponding author)
On the influence of prior information evaluated by fully Bayesian criteria in a personalized whole-brain model of epilepsy spread
PLoS Computational Biology 17(7), e1009129 - (2021) [10.1371/journal.pcbi.1009129]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Hassanian, R. (Corresponding author)Extern* ; Riedel, M.FZJ* ; Yeganeh, N.Extern* ; Unnthorsson, R.Extern*
A Practical Approach for Estimating the Optimum Tilt Angle of a Photovoltaic Panel for a Long Period—Experimental Recorded Data
Solar 1(1), 41 - 51 (2021) [10.3390/solar1010005]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Hauck, J. B. (Corresponding author) ; Honerkamp, C. ; Achilles, S.FZJ* ; Kennes, D. M.
Electronic instabilities in Penrose quasicrystals: Competition, coexistence, and collaboration of order
Physical review research 3(2), 023180 (2021) [10.1103/PhysRevResearch.3.023180]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Hindley, N. P. (Corresponding author) ; Wright, C. J. (Corresponding author) ; Gadian, A. M. ; Hoffmann, L.FZJ* ; Hughes, J. K. ; Jackson, D. R. ; King, J. C. ; Mitchell, N. J. ; Moffat-Griffin, T. ; Moss, A. C. ; Vosper, S. B. ; Ross, A. N.
Stratospheric gravity waves over the mountainous island of South Georgia: testing a high-resolution dynamical model with 3-D satellite observations and radiosondes
Atmospheric chemistry and physics 21(10), 7695 - 7722 (2021) [10.5194/acp-21-7695-2021]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Jaguva Vasudevan, A. A. (Corresponding author) ; Becker, D. ; Luedde, T. ; Gohlke, H.FZJ* ; Münk, C. (Corresponding author)
Foamy Viruses, Bet, and APOBEC3 Restriction
Viruses 13(3), 504 (2021) [10.3390/v13030504]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Jaladanki, C. K. ; Khatun, S. ; Gohlke, H.FZJ* ; Bharatam, P. V. (Corresponding author)
Reactive Metabolites from Thiazole-Containing Drugs: Quantum Chemical Insights into Biotransformation and Toxicity
Chemical research in toxicology 34(6), 1503–1517 (2021) [10.1021/acs.chemrestox.0c00450]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Jin, F.FZJ* ; Willsch, D.FZJ* ; Willsch, M.FZJ* ; Lagemann, H.FZJ* ; Michielsen, K.FZJ* ; De Raedt, H. (Corresponding author)
Random State Technology
Journal of the Physical Society of Japan 90(1), 012001 - (2021) [10.7566/JPSJ.90.012001]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kalicinsky, C. (Corresponding author) ; Griessbach, S.FZJ* ; Spang, R.FZJ*
A new method to detect and classify polar stratospheric nitric acid trihydrate clouds derived from radiative transfer simulations and its first application to airborne infrared limb emission observations
Atmospheric measurement techniques 14(3), 1893 - 1915 (2021) [10.5194/amt-14-1893-2021]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Kesselheim, S. (Corresponding author)FZJ* ; Herten, A.FZJ* ; Krajsek, K.FZJ* ; Ebert, J.FZJ* ; Jitsev, J.FZJ* ; Cherti, M.FZJ* ; Langguth, M.FZJ* ; Gong, B.FZJ* ; Stadtler, S.FZJ* ; Mozaffari, A.FZJ* ; Cavallaro, G.FZJ* ; Sedona, R.FZJ* ; Schug, A.FZJ* ; Strube, A.FZJ* ; Kamath, R.FZJ* ; Schultz, M. G.FZJ* ; Riedel, M.FZJ* ; Lippert, T.FZJ*
JUWELS Booster – A Supercomputer for Large-Scale AI Research
2021High Performance Computing / Jagode, Heike (Editor)
ISC High Performance 2021, ISC21, DigitalDigital, Germany, 24 Jun 2021 - 2 Jul 20212021-06-242021-07-02 Lecture Notes in Computer Science 12761, 453 - 468 (2021) [10.1007/978-3-030-90539-2_31]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book Khristenko, V. ; Girone, M.
High Energy Physics with CMSSW
2021Porting applications to a Modular Supercomputer - Experiences from the DEEP-EST project Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag Jülich, Schriften des Forschungszentrums Jülich IAS Series 48, 167-185 (2021)2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kleefeld, A.FZJ* ; Pieronek, L. (Corresponding author)FZJ*
Elastic transmission eigenvalues and their computation via the method of fundamental solutions
Applicable analysis 100(16), 3445-3462 (2021) [10.1080/00036811.2020.1721473]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kleefeld, A. (Corresponding author)FZJ*
The hot spots conjecture can be false: Some numerical examples
Advances in computational mathematics 47(6), 85 (2021) [10.1007/s10444-021-09911-5]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kleinert, F. (Corresponding author)FZJ* ; Leufen, L. H.FZJ* ; Schultz, M. G.FZJ*
IntelliO3-ts v1.0: a neural network approach to predict near-surface ozone concentrations in Germany
Geoscientific model development 14(1), 1 - 25 (2021) [10.5194/gmd-14-1-2021]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Knobloch, M. (Corresponding author)FZJ* ; Saviankou, P.FZJ* ; Schlütter, M.FZJ* ; Visser, A.FZJ* ; Mohr, B.FZJ*
A Picture Is Worth a Thousand Numbers—Enhancing Cube’s Analysis Capabilities with Plugins
2021Tools for High Performance Computing 2018 / 2019 / Mix, Hartmut (Editor) ; Cham : Springer International Publishing, 2021, Chapter 13 ; ISBN: 978-3-030-66056-7 ; doi:10.1007/978-3-030-66057-4
Tools for High Performance Computing 2019, DresdenDresden, Fed Rep Germany, 2 Sep 2019 - 3 Sep 20192019-09-022019-09-03 Cham : Springer International Publishing 237 - 259 (2021) [10.1007/978-3-030-66057-4_13]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Koch, E. (Corresponding author)FZJ*
Second Quantization and Jordan-Wigner Representations
2021Simulating Correlations with Computers
Autumn School on Correlated Electrons, correl21, JülichJülich, Germany, 20 Sep 2021 - 24 Sep 20212021-09-202021-09-24 Jülich : Forschungszentrum Jülich, Modeling and Simulation 11, 1.1-1.29 (2021)2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Koh, S.-R. (Corresponding author)FZJ* ; Kim, J. ; Lintermann, A.FZJ*
Numerical Analysis of Oscillatory Flows in the Human Brain by a Lattice-Boltzmann Method
202114th WCCM-ECCOMAS Congress : [Proceedings] - CIMNE, 2021. - ISBN - doi:10.23967/wccm-eccomas.2020.226
14th WCCM-ECCOMAS Congress, digitaldigital, digital, 11 Jan 2021 - 15 Jan 20212021-01-112021-01-15 1-12 (2021) [10.23967/wccm-eccomas.2020.226]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kohnke, B. (Corresponding author) ; Kutzner, C. ; Beckmann, A.FZJ* ; Lube, G. ; Kabadshow, I.FZJ* ; Dachsel, H.FZJ* ; Grubmüller, H.
A CUDA fast multipole method with highly efficient M2L far field evaluation
The international journal of high performance computing applications 35(1), 97 - 117 (2021) [10.1177/1094342020964857]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kollnig, K. ; Bientinesi, P. ; Di Napoli, E. (Corresponding author)FZJ*
Rational Spectral Filters with Optimal Convergence Rate
SIAM journal on scientific computing 43(4), A2660–A2684 (2021) [10.1137/20M1313933]2021 Files Fulltext by arXiv.org Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Korn, P.Extern* ; Classen, A.Extern* ; Murthy, S.Extern* ; Guareschi, R. ; Maksimainen, M. M.Extern* ; Lippok, B. E.Extern* ; Galera-Prat, A.Extern* ; Sowa, S. T.Extern* ; Voigt, C.Extern* ; Rossetti, G.FZJ* ; Lehtiö, L.Extern* ; Bolm, C.Extern* ; Lüscher, B. (Corresponding author)Extern*
Evaluation of 3‐ and 4‐Phenoxybenzamides as Selective Inhibitors of the Mono‐ADP‐Ribosyltransferase PARP10
ChemistryOpen 10(10), 939 - 948 (2021) [10.1002/open.202100087]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kotov, A. Y. (Corresponding author)FZJ* ; Nogradi, D. ; Szabo, K. K.FZJ* ; Szikszai, L.
More on the flavor dependence of mϱ/fπ
Journal of high energy physics 2021(7), 202 (2021) [10.1007/JHEP07(2021)202]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kotov, A. Y. (Corresponding author)FZJ* ; Lombardo, M. P. ; Trunin, A.
QCD transition at the physical point, and its scaling window from twisted mass Wilson fermions
Physics letters / B 823, 136749 - (2021) [10.1016/j.physletb.2021.136749]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kotzur, L. (Corresponding author)FZJ* ; Nolting, L. ; Hoffmann, M.FZJ*RWTH* ; Groß, T.FZJ*RWTH* ; Smolenko, A.FZJ* ; Priesmann, J. ; Büsing, H.FZJ* ; Beer, R.FZJ*RWTH* ; Kullmann, F.FZJ*RWTH* ; Singh, B. ; Praktiknjo, A. ; Stolten, D.FZJ*RWTH* ; Robinius, M.FZJ*
A modeler's guide to handle complexity in energy systems optimization
Advances in applied energy 4, 100063 - (2021) [10.1016/j.adapen.2021.100063]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kremling, G. ; Speck, R. (Corresponding author)FZJ*
Convergence of multilevel spectral deferred corrections
Communications in applied mathematics and computational science 16(2), 227 - 265 (2021) [10.2140/camcos.2021.16.227]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Book Kreuzer, A. (Editor)FZJ* ; Suarez, E. (Editor)FZJ* ; Eicker, N. (Editor)FZJ* ; Lippert, T. (Editor)FZJ*
Porting applications to a Modular Supercomputer - Experiences from the DEEP-EST project
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich IAS Series 48, 254 pp. (2021)2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book Kreuzer, A. (Corresponding author)FZJ* ; Kreutz, J.FZJ* ; Steinbusch, B.FZJ* ; Huda, Z. U.FZJ* ; Llort, G. ; Corbalan, J. ; Melià, L. M. ; Martinez, P. ; Amaya, J. ; Hoppe, H.-C. ; Romein, J. ; Clauss, C.
Best Practices Guide
2021Porting applications to a Modular Supercomputer - Experiences from the DEEP-EST project Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag Jülich, Schriften des Forschungszentrums Jülich IAS Series 48, 187-232 (2021) [10.34734/FZJ-2022-01060]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kühbach, M. (Corresponding author) ; Bajaj, P. ; Zhao, H. ; Çelik, M. H.FZJ* ; Jägle, E. A. ; Gault, B.
On strong-scaling and open-source tools for analyzing atom probe tomography data
npj computational materials 7(1), 21 (2021) [10.1038/s41524-020-00486-1]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kumar, A. (Corresponding author) ; Grassberger, P.FZJ* ; Dhar, D.
Chase-Escape percolation on the 2D square lattice
Physica / A 577, 126072 - (2021) [10.1016/j.physa.2021.126072]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Kuzikov, M. (Corresponding author)Extern* ; Costanzi, E.Extern* ; Reinshagen, J.Extern* ; Esposito, F.Extern* ; Vangeel, L.Extern* ; Wolf, M.Extern* ; Ellinger, B.Extern* ; Claussen, C.Extern* ; Geisslinger, G.Extern* ; Corona, A. ; Iaconis, D.Extern* ; Talarico, C.Extern* ; Manelfi, C.Extern* ; Cannalire, R.Extern* ; Rossetti, G.FZJ* ; Gossen, J.FZJ* ; Albani, S.FZJ* ; Musiani, F.Extern* ; Herzog, K.Extern* ; Ye, Y.Extern* ; Giabbai, B.Extern* ; Demitri, N.Extern* ; Jochmans, D.Extern* ; Jonghe, S. D.Extern* ; Rymenants, J.Extern* ; Summa, V. ; Tramontano, E.Extern* ; Beccari, A. R.Extern* ; Leyssen, P.Extern* ; Storici, P.Extern* ; Neyts, J.Extern* ; Gribbon, P.Extern* ; Zaliani, A.Extern*
Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen
ACS pharmacology & translational science 4(3), 1096 - 1110 (2021) [10.1021/acsptsci.0c00216]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Leufen, L. H. (Corresponding author)FZJ* ; Kleinert, F.FZJ* ; Schultz, M. G.FZJ*
MLAir (v1.0) – a tool to enable fast and flexible machine learning on air data time series
Geoscientific model development 14(3), 1553 - 1574 (2021) [10.5194/gmd-14-1553-2021]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Li, X. (Corresponding author)FZJ* ; Gibbon, P.FZJ* ; Hützen, A.FZJ* ; Büscher, M.FZJ* ; Weng, S. M. ; Chen, M. ; Sheng, Z. M.
Polarized proton acceleration in ultraintense laser interaction with near-critical-density plasmas
Physical review / E 104(1), 015216 (2021) [10.1103/PhysRevE.104.015216]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article López, N. (Corresponding author) ; Del Debbio, L. ; Baaden, M. ; Praprotnik, M. ; Grigori, L. ; Simões, C. ; Bogaerts, S. ; Berberich, F.FZJ* ; Lippert, T.FZJ* ; Ignatius, J. ; Lavocat, P. ; Pineda, O. ; Giuffreda, M. G. ; Girona, S. ; Kranzlmüller, D. ; Resch, M. M. ; Scipione, G. ; Schulthess, T.
Lessons learned from urgent computing in Europe: Tackling the COVID-19 pandemic
Proceedings of the National Academy of Sciences of the United States of America 118(46), e2024891118 - (2021) [10.1073/pnas.2024891118]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Ma, H. H.Extern* ; Wu, C. F.Extern* ; Weng, S. M. (Corresponding author)Extern* ; Yew, S. H.Extern* ; Liu, Z.Extern* ; Li, X. F.FZJ* ; Kawata, S.Extern* ; Sheng, Z. M.Extern* ; Zhang, J.Extern*
Simulations of laser plasma instabilities using a particle-mesh method
Plasma physics and controlled fusion 63(9), 095005 - (2021) [10.1088/1361-6587/ac11b8]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Ma, H. H. ; Li, X. F. (Corresponding author)FZJ* ; Weng, S. M. (Corresponding author)Extern* ; Yew, S. H.Extern* ; Kawata, S.Extern* ; Gibbon, P.FZJ* ; Sheng, Z. M. (Corresponding author)Extern* ; Zhang, J.Extern*
Mitigating parametric instabilities in plasmas by sunlight-like lasers
Matter and radiation at extremes 6(5), 055902 - (2021) [10.1063/5.0054653]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Maassen, O. (Corresponding author) ; Fritsch, S.FZJ* ; Palm, J. ; Deffge, S. ; Kunze, J. ; Marx, G. ; Riedel, M.FZJ* ; Schuppert, A. ; Bickenbach, J.
Future Medical Artificial Intelligence Application Requirements and Expectations of Physicians in German University Hospitals: Web-Based Survey
Journal of medical internet research 23(3), e26646 - (2021) [10.2196/26646]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Manelfi, C. ; Gossen, J.FZJ* ; Gervasoni, S. ; Talarico, C. ; Albani, S.FZJ* ; Philipp, B. J. ; Musiani, F. ; Vistoli, G. ; Rossetti, G.FZJ* ; Beccari, A. R. ; Pedretti, A. (Corresponding author)
Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease
Molecules 26(4), 797 - (2021) [10.3390/molecules26040797]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Manos, T. (Corresponding author) ; Diaz, S. (Corresponding author)FZJ* ; Tass, P. A.
Long-Term Desynchronization by Coordinated Reset Stimulation in a Neural Network Model With Synaptic and Structural Plasticity
Frontiers in physiology 12, 716556 (2021) [10.3389/fphys.2021.716556]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Marx, G. (Corresponding author) ; Bickenbach, J. ; Fritsch, S. J.FZJ* ; Kunze, J. B. ; Maassen, O. ; Deffge, S. ; Kistermann, J. ; Haferkamp, S. ; Lutz, I. ; Voellm, N. K. ; Lowitsch, V. ; Polzin, R. ; Sharafutdinov, K. ; Mayer, H. ; Kuepfer, L. ; Burghaus, R. ; Schmitt, W. ; Lippert, J. ; Riedel, M.FZJ* ; Barakat, C.FZJ* ; Stollenwerk, A. ; Fonck, S. ; Putensen, C. ; Zenker, S. ; Erdfelder, F. ; Grigutsch, D. ; Kram, R. ; Beyer, S. ; Kampe, K. ; Gewehr, J. E. ; Salman, F. ; Juers, P. ; Kluge, S. ; Tiller, D. ; Wisotzki, E. ; Gross, S. ; Homeister, L. ; Bloos, F. ; Scherag, A. ; Ammon, D. ; Mueller, S. ; Palm, J. ; Simon, P. ; Jahn, N. ; Loeffler, M. ; Wendt, T. ; Schuerholz, T. ; Groeber, P. ; Schuppert, A.
Algorithmic surveillance of I CU patients with acute respiratory distress syndrome (ASIC): protocol for a multicentre stepped-wedge cluster randomised quality improvement strategy
BMJ open 11(4), e045589 - (2021) [10.1136/bmjopen-2020-045589]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article McCullough, J. W. S. (Corresponding author) ; Richardson, R. A. ; Patronis, A.FZJ* ; Halver, R.FZJ* ; Marshall, R. ; Ruefenacht, M. ; Wylie, B. J. N.FZJ* ; Odaker, T. ; Wiedemann, M. ; Lloyd, B. ; Neufeld, E. ; Sutmann, G.FZJ* ; Skjellum, A. ; Kranzlmüller, D. ; Coveney, P. V. (Corresponding author)
Towards blood flow in the virtual human: efficient self-coupling of HemeLB
Interface focus 11(1), 20190119 - (2021) [10.1098/rsfs.2019.0119]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Mehta, V.FZJ* ; Jin, F.FZJ* ; De Raedt, H.FZJ* ; Michielsen, K. (Corresponding author)FZJ*
Quantum annealing with trigger Hamiltonians: Application to 2-satisfiability and nonstoquastic problems
Physical review / A 104(3), 032421 (2021) [10.1103/PhysRevA.104.032421]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Book/Dissertation / PhD Thesis Memon, A. S. (Corresponding author)FZJ*
Federated Access to Collaborative Data and Compute Infrastructures
129 p (2021)2021 = Dissertation, University of Iceland, 2021 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Michielsen, K. (Corresponding author)FZJ* ; Willsch, M.FZJ* ; Willsch, D.FZJ*
Programming Quantum Computers
2021Simulating Correlations with Computers
Autumn School on Correlated Electrons, JülichJülich, Germany, 20 Sep 2021 - 24 Sep 20212021-09-202021-09-24 Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich, Modeling and Simulation 11, 323-358 (2021)2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Miller, N. ; Carpenter, L. ; Berkowitz, E. (Corresponding author)FZJ* ; Chang, C. C. ; Hörz, B. ; Howarth, D. ; Monge-Camacho, H. ; Rinaldi, E. ; Brantley, D. A. ; Körber, C. ; Bouchard, C. ; Clark, M. A. ; Gambhir, A. S. ; Monahan, C. J. ; Nicholson, A. ; Vranas, P. ; Walker-Loud, A.
Scale setting the Möbius domain wall fermion on gradient-flowed HISQ action using the omega baryon mass and the gradient-flow scales t 0 and w 0
Physical review / D 103(5), 054511 (2021) [10.1103/PhysRevD.103.054511]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Moe-Lange, J. (Corresponding author) ; Gappel, N. M. ; Machado, M. ; Wudick, M. M. ; Sies, C. S. A. ; Schott, S.FZJ* ; Bonus, M. ; Mishra, S. ; Hartwig, T. ; Bezrutczyk, M. ; Basu, D. ; Farmer, E. E. ; Gohlke, H.FZJ* ; Malkovskiy, A. ; Haswell, E. S. ; Lercher, M. J. ; Ehrhardt, D. W. ; Frommer, W. B. (Corresponding author) ; Kleist, T. J.
Interdependence of a mechanosensitive anion channel and glutamate receptors in distal wound signaling
Science advances 7(37), eabg4298 (2021) [10.1126/sciadv.abg4298]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Möller, T. (Corresponding author) ; Schilke, P. ; Schmiedeke, A. ; Bergin, E. A. ; Lis, D. C. ; Sánchez-Monge, Á. ; Schwörer, A. ; Comito, C.FZJ*
Herschel observations of extraordinary sources: full Herschel /HIFI molecular line survey of Sagittarius B2(M)
Astronomy and astrophysics 651, A9 - (2021) [10.1051/0004-6361/202040203]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Montero, A. (Corresponding author)FZJ* ; Guimarães, F. S. M.FZJ* ; Lounis, S. (Corresponding author)FZJ*
Multiple magnetic states of CoPc molecule on a two-dimensional layer of NbSe 2
Journal of physics / Condensed matter 33(20), 205802 (2021) [10.1088/1361-648X/abed64]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Mulnaes, D. ; Koenig, F. ; Gohlke, H. (Corresponding author)FZJ*
TopSuite Web Server: A Meta-Suite for Deep-Learning-Based Protein Structure and Quality Prediction
Journal of chemical information and modeling 61(2), 548–553 (2021) [10.1021/acs.jcim.0c01202]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Mulnaes, D. ; Golchin, P. ; Koenig, F. ; Gohlke, H. (Corresponding author)FZJ*
TopDomain: Exhaustive Protein Domain Boundary Metaprediction Combining Multisource Information and Deep Learning
Journal of chemical theory and computation 17(7), 4599–4613 (2021) [10.1021/acs.jctc.1c00129]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Mulnaes, D. ; Schott, S.FZJ* ; Koenig, F. ; Gohlke, H. (Corresponding author)FZJ*
TopProperty: Robust Metaprediction of Transmembrane and Globular Protein Features Using Deep Neural Networks
Journal of chemical theory and computation 17(11), 7281 - 7289 (2021) [10.1021/acs.jctc.1c00685]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Navarro-Retamal, C. (Corresponding author) ; Schott, S.FZJ* ; Gohlke, H. (Corresponding author)FZJ* ; Dreyer, I. (Corresponding author)
Computational Analyses of the AtTPC1 (Arabidopsis Two-Pore Channel 1) Permeation Pathway
International journal of molecular sciences 22(19), 10345 - (2021) [10.3390/ijms221910345]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Nikitenko, D. A. (Corresponding author) ; Wolf, F. ; Mohr, B.FZJ* ; Hoefler, T. ; Stefanov, K. S. ; Voevodin, V. V. ; Antonov, A. S. ; Calotoiu, A.
Influence of Noisy Environments on Behavior of HPC Applications
Lobachevskii journal of mathematics 42(7), 1560 - 1570 (2021) [10.1134/S1995080221070192]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Nutschel, C.FZJ* ; Coscolín, C. ; David, B. ; Mulnaes, D. ; Ferrer, M. ; Jaeger, K.-E.FZJ* ; Gohlke, H. (Corresponding author)FZJ*
Promiscuous Esterases Counterintuitively Are Less Flexible than Specific Ones
Journal of chemical information and modeling 61(5), 2383 - 2395 (2021) [10.1021/acs.jcim.1c00152]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Dissertation / PhD Thesis Nutschel, C. (Corresponding author)FZJ*
Impact of enzyme rigidity and flexibility on stability against environmental influences, promiscuity, and expression on large-scale
251 p. (2021)2021 = Dissertation, Heinrich-Heine-Universität Düsseldorf, 2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Ostmeyer, J. (Corresponding author) ; Berkowitz, E.FZJ* ; Krieg, S.FZJ* ; Lähde, T. A.FZJ* ; Luu, T. ; Urbach, C.FZJ*
The Antiferromagnetic Character of the Quantum Phase Transition in the Hubbard Model on the Honeycomb Lattice
Physical review / B 104(15), 155142 (2021) [10.1103/PhysRevB.104.155142]2021 Files Fulltext by arXiv.org Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Ostmeyer, J. ; Petschlies, M. ; Pittler, F. ; Berkowitz, E.FZJ* ; Luu, T. (Corresponding author)FZJ*
The Ising model with Hybrid Monte Carlo
Computer physics communications 265, 107978 (2021) [10.1016/j.cpc.2021.107978]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Bachelor Thesis Pässler, C. (Corresponding author)FZJ*
Entwicklung und Implementierung eines Galerkinverfahrens zur numerischen Lösung eines Eigenwertproblems zu einer PDG vierter Ordnung für spezielle Geometrien
55 p. (2021)2021 = Bachelorarbeit, Fachhochschule Aachen, 2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Book/Proceedings Pavarini, E. (Editor)FZJ* ; Koch, E. (Editor)FZJ*
Simulating Correlations with Computers
2021Autumn School organized by the Institute for Advanced Simulation at Forschungszentrum Jülich, JülichJülich, 20 Sep 2021 - 24 Sep 20212021-09-202021-09-24 Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich Modeling and Simulation 11, 420 pp. (2021)2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Perez-Garcia, P. ; Kobus, S. ; Gertzen, C. G. W. ; Hoeppner, A. ; Holzscheck, N. ; Strunk, C. H. ; Huber, H. ; Jaeger, K.-E.FZJ* ; Gohlke, H.FZJ* ; Kovacic, F.FZJ* ; Smits, S. H. J. ; Streit, W. R. ; Chow, J. (Corresponding author)
A promiscuous ancestral enzyme´s structure unveils protein variable regions of the highly diverse metallo-β-lactamase family
Communications biology 4(1), 132 (2021) [10.1038/s42003-021-01671-8]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Perrett, J. A. (Corresponding author) ; Wright, C. J. ; Hindley, N. P. ; Hoffmann, L.FZJ* ; Mitchell, N. J. ; Preusse, P.FZJ* ; Strube, C.FZJ* ; Eckermann, S. D.
Determining Gravity Wave Sources and Propagation in the Southern Hemisphere by Ray‐Tracing AIRS Measurements
Geophysical research letters 48(2), e2020GL088621 (2021) [10.1029/2020GL088621]2021 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Peter, E. K.FZJ* ; Schug, A. (Corresponding author)FZJ*
The Inhibitory Effect of a Coronavirus Spike Protein Fragment with ACE2
Biophysical journal 120(6), 1001-1010 (2021) [10.1016/j.bpj.2020.08.022]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Peter, E. K. ; Manstein, D. J. ; Shea, J.-E. ; Schug, A. (Corresponding author)FZJ*
CORE-MD II: A fast, adaptive, and accurate enhanced sampling method
The journal of chemical physics 155(10), 104114 - (2021) [10.1063/5.0063664]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book Petkov, P. (Corresponding author) ; Markov, S. ; Pavlov, V.
Molecular Dynamics with GROMACS
2021Porting applications to a Modular Supercomputer - Experiences from the DEEP-EST project Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag Jülich, Schriften des Forschungszentrums Jülich IAS Series 48, 47-80 (2021)2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Pfalzner, S. (Corresponding author)FZJ* ; Aizpuru Vargas, L. L. ; Bhandare, A. ; Veras, D.
Significant interstellar object production by close stellar flybys
Astronomy and astrophysics 651, A38 - (2021) [10.1051/0004-6361/202140587]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Pfalzner, S. (Corresponding author)FZJ* ; Paterson, D. ; Bannister, M. T. ; Zwart, S. P.
Interstellar Objects Follow the Collapse of Molecular Clouds
The astrophysical journal / 1 921(2), 168 - (2021) [10.3847/1538-4357/ac0c10]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Pfalzner, S. (Corresponding author)FZJ* ; Govind, A.FZJ*
Close Stellar Flybys Common in Low-mass Clusters
The astrophysical journal / 1 921(1), 90 - (2021) [10.3847/1538-4357/ac19aa]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Pfleger, C. ; Kusch, J. ; Kondapuram, M. ; Schwabe, T. ; Sattler, C. ; Benndorf, K. ; Gohlke, H. (Corresponding author)FZJ*
Allosteric signaling in C-linker and cyclic nucleotide-binding domain of HCN2 channels
Biophysical journal 120(5), 950-963 (2021) [10.1016/j.bpj.2021.01.017]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book Plesser, H. E. (Corresponding author) ; Kunkel, S. ; Mørk, H.
Neuroscience with NEST, Arbor and Elephant
2021Porting applications to a Modular Supercomputer - Experiences from the DEEP-EST project Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag Jülich, Schriften des Forschungszentrums Jülich IAS Series 48, 27-46 (2021)2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Prescher, M. ; Bonus, M. ; Stindt, J. ; Keitel-Anselmino, V. ; Smits, S. H. J. ; Gohlke, H.FZJ* ; Schmitt, L. (Corresponding author)
Evidence for a credit-card-swipe mechanism in the human PC floppase ABCB4
Structure 29(10), 1144-1155.e5 (2021) [10.1016/j.str.2021.05.013]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Ratti, C. (Corresponding author) ; Bellwied, R. ; Borsanyi, S. ; Fodor, Z. ; Guenther, J. ; Kara, R. ; Katz, S. ; Noronha-Hostler, J. ; Parotto, P. ; Pasztor, A. ; Stafford, J. M. ; Szabo, K.FZJ*
QCD Transition Line and Correlators of Conserved Charges from Lattice QCD
2021On-line Meeting Criticality in QCD and the Hadron Resonance Gas, onlineonline, online, 29 Jul 2020 - 31 Jul 20202020-07-292020-07-31 Acta physica Polonica / B / Proceedings supplement 14(2), 281 pp. (2021) [10.5506/APhysPolBSupp.14.281]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Rennie, S. (Corresponding author) ; Goergen, K. (Corresponding author)FZJ* ; Wohner, C. ; Apweiler, S.FZJ* ; Peterseil, J. ; Watkins, J.
A climate service for ecologists: sharing pre-processed EURO-CORDEX regional climate scenario data using the eLTER Information System
Earth system science data 13(2), 631 - 644 (2021) [10.5194/essd-13-631-2021]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Riedel, M. (Corresponding author)FZJ* ; Cavallaro, G.FZJ* ; Benediktsson, J. A.
Practice and Experience in Using Parallel and Scalable Machine Learning in Remote Sensing from HPC Over Cloud to Quantum Computing
20212021 IEEE International Geoscience and Remote Sensing Symposium IGARSS : [Proceedings] - IEEE, 2021. - ISBN 978-1-6654-0369-6 - doi:10.1109/IGARSS47720.2021.9554656
IEEE International Geoscience and Remote Sensing Symposium, IGARSS 2021, BrusselsBrussels, Belgium, 12 Jul 2021 - 16 Jul 20212021-07-122021-07-16 IEEE 1571-1582 (2021) [10.1109/IGARSS47720.2021.9554656]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings Riedel, M. (Corresponding author)FZJ* ; Sedona, R.FZJ* ; Barakat, C.FZJ* ; Einarsson, P. ; Hassanian, R. ; Cavallaro, G.FZJ* ; Book, M. ; Neukirchen, H. ; Lintermann, A.FZJ*
Practice and Experience in using Parallel and Scalable Machine Learning with Heterogenous Modular Supercomputing Architectures
2021IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW), PortlandPortland, USA, 17 Jun 2021 - 21 Jun 20212021-06-172021-06-21 IEEE 76-85 (2021) [10.1109/IPDPSW52791.2021.00019]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book Romein, J. ; Veenboer, B.
Radio astronomy with the GPU Correlator, the GPU Imager and the FPGA Imager
2021Porting applications to a Modular Supercomputer - Experiences from the DEEP-EST project Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag Jülich, Schriften des Forschungszentrums Jülich IAS Series 48, 81-108 (2021)2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Dissertation / PhD Thesis Rosenbauer, J. (Corresponding author)FZJ*
Multi-scale modeling of tumor development
115 p. (2021)2021 = Dissertation, HHU Düsseldorf, 2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Rossetti, G. (Corresponding author)FZJ* ; Capelli, R.FZJ* ; Li, J. ; Carloni, P.FZJ* ; Zhao, Q.FZJ*
An Enhanced Sampling Approach to the Induced Fit Docking Problem in Protein-Ligand Binding: the case of mono-ADPribosylationhydrolases inhibitors
Journal of chemical theory and computation 17(12), 7899–7911 (2021) [10.1021/acs.jctc.1c00649]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Rüttgers, M. (Corresponding author)FZJ* ; Waldmann, M.RWTH* ; Schröder, W.RWTH* ; Lintermann, A.FZJ*
Machine-Learning-Based Control of Perturbed and Heated Channel Flows
2021High Performance Computing / Jagode, Heike (Editor)
ISC High Performance 2021, ISC2021, FrankfurtFrankfurt, Germany, 24 Jun 2021 - 2 Jul 20212021-06-242021-07-02 Springer, Lecture Notes in Computer Science 12761, 7 - 22 (2021) [10.1007/978-3-030-90539-2_1]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Rybka, H. (Corresponding author) ; Burkhardt, U. ; Köhler, M. ; Arka, I. ; Bugliaro, L. ; Görsdorf, U. ; Horváth, Á. ; Meyer, C. I.FZJ* ; Reichardt, J. ; Seifert, A. ; Strandgren, J.
The behavior of high-CAPE (convective available potential energy) summer convection in large-domain large-eddy simulations with ICON
Atmospheric chemistry and physics 21(6), 4285 - 4318 (2021) [10.5194/acp-21-4285-2021]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Schäfer, T. (Corresponding author) ; Wentzell, N. ; Šimkovic, F. ; He, Y.-Y. ; Hille, C. ; Klett, M. ; Eckhardt, C. J. ; Arzhang, B. ; Harkov, V. ; Le Régent, F.-M. ; Kirsch, A. ; Wang, Y. ; Kim, A. J. ; Kozik, E. ; Stepanov, E. A. ; Kauch, A. ; Andergassen, S. ; Hansmann, P. ; Rohe, D.FZJ* ; Vilk, Y. M. ; LeBlanc, J. P. F. ; Zhang, S. ; Tremblay, A. -M. S. ; Ferrero, M. ; Parcollet, O. ; Georges, A.
Tracking the Footprints of Spin Fluctuations: A MultiMethod, MultiMessenger Study of the Two-Dimensional Hubbard Model
Physical review / X 11(1), 011058 (2021) [10.1103/PhysRevX.11.011058]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Schepers, B. ; Gohlke, H. (Corresponding author)FZJ*
Erratum: “AMBER-DYES in AMBER: Implementation of fluorophore and linker parameters into AmberTools” [J. Chem. Phys. 152, 221103 (2020)]
The journal of chemical physics 154(10), 109901 - (2021) [10.1063/5.0046589]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Schirmeyer, J. ; Hummert, S. ; Eick, T. ; Schulz, E. ; Schwabe, T. ; Ehrlich, G. ; Kukaj, T. ; Wiegand, M. ; Sattler, C. ; Schmauder, R. ; Zimmer, T. ; Kosmalla, N. ; Münch, J. ; Bonus, M. ; Gohlke, H.FZJ* ; Benndorf, K. (Corresponding author)
Thermodynamic profile of mutual subunit control in a heteromeric receptor
Proceedings of the National Academy of Sciences of the United States of America 118(30), e2100469118 (2021) [10.1073/pnas.2100469118]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Schmitt, L. ; Hinxlage, I. ; Cea, P. A. ; Gohlke, H.FZJ* ; Wesselborg, S. (Corresponding author)
40 Years of Research on Polybrominated Diphenyl Ethers (PBDEs)—A Historical Overview and Newest Data of a Promising Anticancer Drug
Molecules 26(4), 995 - (2021) [10.3390/molecules26040995]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Schubert, D. (Corresponding author) ; Richter, J. ; Jin, F.FZJ* ; Michielsen, K.FZJ* ; De Raedt, H. ; Steinigeweg, R.
Quantum versus classical dynamics in spin models: Chains, ladders, and square lattices
Physical review / B 104(5), 054415 (2021) [10.1103/PhysRevB.104.054415]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings Schuhmann, C. ; Vencu, R. ; Beaumont, R. ; Kaczmarczyk, R. ; Mullis, C. ; Katta, A. ; Coombes, T. ; Jitsev, J.FZJ* ; Komatsuzaki, A.
LAION-400M: Open Dataset of CLIP-Filtered 400 Million Image-Text Pairs
2021NeurIPS Workshop Datacentric AI, DCAI2021, onlineonline, online, 14 Dec 2021 - 14 Dec 20212021-12-142021-12-14 5 p. (2021)2021 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Schultz, M. (Corresponding author)FZJ* ; Betancourt, C.FZJ* ; Gong, B.FZJ* ; Kleinert, F.FZJ* ; Langguth, M.FZJ* ; Leufen, L. H.FZJ* ; Mozaffari, A.FZJ* ; Stadtler, S.FZJ*
Can deep learning beat numerical weather prediction?
Philosophical transactions of the Royal Society of London / A 379(2194), 20200097 (2021) [10.1098/rsta.2020.0097] special issue: "Machine learning for weather and climate modelling"2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Sedona, R.FZJ* ; Cavallaro, G. (Corresponding author)FZJ* ; Riedel, M.FZJ* ; Book, M.
Enhancing Large Batch Size Training of Deep Models for Remote Sensing Applications
20212021 IEEE International Geoscience and Remote Sensing Symposium IGARSS : [Proceedings] - IEEE, 2021. - ISBN 978-1-6654-0369-6 - doi:10.1109/IGARSS47720.2021.9555136
IEEE International Geoscience and Remote Sensing Symposium, IGARSS 2021, BrusselsBrussels, Belgium, 12 Jul 2021 - 16 Jul 20212021-07-122021-07-16 IEEE 1583-1586 (2021) [10.1109/IGARSS47720.2021.9555136]2021 Files BibTeX | EndNote: XML, Text | RIS

Journal Article Sedona, R.FZJ* ; Paris, C. ; Cavallaro, G. (Corresponding author)FZJ* ; Bruzzone, L. ; Riedel, M.FZJ*
A High-Performance Multispectral Adaptation GAN for Harmonizing Dense Time Series of Landsat-8 and Sentinel-2 Images
IEEE journal of selected topics in applied earth observations and remote sensing 14, 10134 - 10146 (2021) [10.1109/JSTARS.2021.3115604]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Sharafutdinov, K. ; Fritsch, S. J. (Corresponding author)FZJ* ; Marx, G. ; Bickenbach, J. ; Schuppert, A.
Biometric covariates and outcome in COVID-19 patients: are we looking close enough?
BMC infectious diseases 21(1), 1136 (2021) [10.1186/s12879-021-06823-z]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Shehada, S. (Corresponding author)FZJ* ; dos Santos Dias, M.FZJ* ; Guimarães, F. S. M.FZJ* ; Abusaa, M. ; Lounis, S. (Corresponding author)FZJ*
Trends in the hyperfine interactions of magnetic adatoms on thin insulating layers
npj computational materials 7(1), 87 (2021) [10.1038/s41524-021-00556-y]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Silvi, G. (Corresponding author)FZJ* ; Paul, S. ; Alexandrou, C. ; Krieg, S.FZJ* ; Leskovec, L. ; Meinel, S. ; Negele, J. ; Petschlies, M. ; Pochinsky, A. ; Rendon, G. ; Syritsyn, S. ; Todaro, A.
$P$-wave nucleon-pion scattering amplitude in the $\Delta(1232)$ channel from lattice QCD
Physical review / D 103(9), 094508 (2021) [10.1103/PhysRevD.103.094508]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Dissertation / PhD Thesis Silvi, G. (Corresponding author)FZJ*
Baryon Resonances on the lattice: the P-wave nucleon-pion scattering amplitude in the ∆(1232) channel
xiii, 111 (2021)2021 = Dissertation, Wuppertal, 2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Sinha, U. (Corresponding author)FZJ* ; Schoeffler, K. M. ; Martins, J. ; Vieira, J. ; Fonseca, R. A. ; Silva, L. O.
Magnetized current filaments as a source of circularly polarized light
Journal of plasma physics 87(1), 905870114 (2021) [10.1017/S0022377821000040]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Speck, R. (Corresponding author)FZJ* ; Knobloch, M.FZJ* ; Lührs, S.FZJ* ; Gocht, A.
Using Performance Analysis Tools for a Parallel-in-Time Integrator
2021Parallel-in-Time Integration Methods
9th Workshop on Parallel-in-Time Integration, PinT9, onlineonline, online, 8 Jun 2020 - 12 Jun 20202020-06-082020-06-12 Cham : Springer International Publishing, Springer Proceedings in Mathematics & Statistics 356, 51 - 80 (2021) [10.1007/978-3-030-75933-9_3]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Suarez, E. (Corresponding author)FZJ* ; Kunkel, S. ; Küsters, A.FZJ* ; Plesser, H. E.FZJ* ; Lippert, T.FZJ*
Modular Supercomputing for Neuroscience
2021Brain-Inspired Computing / Amunts, Katrin (Editor) [https://orcid.org/0000-0001-5828-0867] ; Cham : Springer International Publishing, 2021, Chapter 5 ; ISSN: 0302-9743=1611-3349 ; ISBN: 978-3-030-82426-6=978-3-030-82427-3 ; doi:10.1007/978-3-030-82427-3
BrainComp 2019 - Workshop on Brain-Inspired Computing, CetraroCetraro, Italy, 15 Jul 2019 - 19 Jul 20192019-07-152019-07-19 Cham : Springer International Publishing, Lecture Notes in Computer Science 12339, 63-80 (2021) [10.1007/978-3-030-82427-3_5]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book Suarez, E. (Corresponding author)FZJ* ; Kreuzer, A.FZJ* ; Eicker, N.FZJ* ; Lippert, T.FZJ*
The DEEP-EST project
2021Porting applications to a Modular Supercomputer - Experiences from the DEEP-EST project Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich IAS Series 48, 9-25 (2021)2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a book Suarez, E. (Corresponding author)FZJ* ; Eicker, N.FZJ* ; Moschny, T. ; Lippert, T.FZJ*
Critical Analysis of the Modular Supercomputing Architecture
2021Porting applications to a Modular Supercomputer - Experiences from the DEEP-EST project Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag Jülich, Schriften des Forschungszentrums Jülich IAS Series 48, 233-245 (2021)2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Thörnig, P. (Corresponding author)FZJ* ; von St. Vieth, B.FZJ*
JURECA: Data Centric and Booster Modules implementing the Modular Supercomputing Architecture at Jülich Supercomputing Centre
Journal of large-scale research facilities 7, A182 (2021) [10.17815/jlsrf-7-182]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Toledo, M. A. S. ; Gatz, M. ; Sontag, S. ; Gleixner, K. V. ; Eisenwort, G. ; Feldberg, K. ; Hamouda, A. E. I. ; Kluge, F. ; Guareschi, R.FZJ* ; Rossetti, G. (Corresponding author)FZJ* ; Sechi, A. S. ; Dufva, O. M. J. ; Mustjoki, S. M. ; Maurer, A. ; Schüler, H. M. ; Goetzke, R. ; Braunschweig, T. ; Kaiser, A. ; Panse, J. ; Jawhar, M. ; Reiter, A. ; Hilberg, F. ; Ettmayer, P. ; Wagner, W. ; Koschmieder, S. ; Brümmendorf, T. H. ; Valent, P. ; Chatain, N. ; Zenke, M.
Nintedanib targets KIT D816V neoplastic cells derived from induced pluripotent stem cells of systemic mastocytosis
Blood 137(15), 2070 - 2084 (2021) [10.1182/blood.2019004509]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings Vardas, I. ; Ploumidis, M. ; Marazakis, M.
Exploring the impact of node failures on the resource allocation for parallel jobs
202114th Workshop on Resiliency in High Performance Computing (Resilience) in Clusters, Clouds, and Grids, LisbonLisbon, Portugal, 30 Aug 2021 - 30 Aug 20212021-08-302021-08-30 12 p. (2021)2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article von St. Vieth, B. (Corresponding author)FZJ* ; Mezentsev, P.FZJ*
JUSUF: Modular Tier-2 Supercomputing and Cloud Infrastructure at Jülich Supercomputing Centre
Journal of large-scale research facilities 7, A179 (2021) [10.17815/jlsrf-7-179]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Voronin, A. ; Schug, A. (Corresponding author)FZJ*
pyrexMD: Workflow-Orientated Python Package for Replica Exchange Molecular Dynamics
The journal of open source software 6(68), 3325 - (2021) [10.21105/joss.03325]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Waldmann, M. (Corresponding author)RWTH* ; Grosch, A.FZJ* ; Witzler, C.FZJ* ; Lehner, M. ; Benda, O. ; Koch, W. ; Vogt, K. ; Kohn, C. ; Schröder, W.RWTH* ; Göbbert, J. H.FZJ* ; Lintermann, A.FZJ*
An effective simulation- and measurement-based workflow for enhanced diagnostics in rhinology
Medical & biological engineering & computing 60(2), 365-391 (2021) [10.1007/s11517-021-02446-3]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Weiel, M. ; Götz, M. ; Klein, A. ; Coquelin, D. ; Floca, R. ; Schug, A. (Corresponding author)FZJ*
Dynamic particle swarm optimization of biomolecular simulation parameters with flexible objective functions
Nature machine intelligence 3(8), 727 - 734 (2021) [10.1038/s42256-021-00366-3]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Weimer, M. (Corresponding author) ; Buchmüller, J. ; Hoffmann, L.FZJ* ; Kirner, O. ; Luo, B. ; Ruhnke, R. ; Steiner, M. ; Tritscher, I.FZJ* ; Braesicke, P.
Mountain-wave-induced polar stratospheric clouds and their representation in the global chemistry model ICON-ART
Atmospheric chemistry and physics 21(12), 9515 - 9543 (2021) [10.5194/acp-21-9515-2021]2021 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Bachelor Thesis Wellmann, J. (Corresponding author)FZJ*
Untersuchung der Auswirkung unterschiedlicher Prozess-Pinning Strategien anhand von verschiedenen Benchmarks auf HPC Systemen
59 p. (2021)2021 = Bachelorarbeit, FH Aachen, 2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Winkelmann, M. (Corresponding author)FZJ* ; Di Napoli, E.FZJ* ; Wortmann, D.FZJ* ; Blügel, S.FZJ*
Solution to the modified Helmholtz equation for arbitrary periodic charge densities
Frontiers in physics 8, 618142 (2021) [10.3389/fphy.2020.618142]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Witzler, C. (Corresponding author)FZJ* ; Miguel Zavala-Aké, J. ; Sierocinski, K. ; Owen, H.
Including in situ visualization and analysis in PDI
2021ISC High Performance Digital 2021 International Workshops, FrankfurtFrankfurt, Germany, 24 Jun 2021 - 2 Jul 20212021-06-242021-07-02 Cham : Springer, Lecture Notes in Computer Science 12761, 508-512 (2021) [10.1007/978-3-030-90539-2_35]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Wright, C. J. (Corresponding author) ; Hindley, N. P. ; Alexander, M. J. ; Holt, L. A. ; Hoffmann, L.FZJ*
Using vertical phase differences to better resolve 3D gravity wave structure
Atmospheric measurement techniques 14(9), 5873 - 5886 (2021) [10.5194/amt-14-5873-2021]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Wynen, J.-L. (Corresponding author)FZJ* ; Berkowitz, E. ; Krieg, S.FZJ* ; Luu, T.FZJ* ; Ostmeyer, J.
Machine learning to alleviate Hubbard-model sign problems
Physical review / B 103(12), 125153 (2021) [10.1103/PhysRevB.103.125153]2021 Files Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Bachelor Thesis Yu, J. (Corresponding author)FZJ*
Evolving autonomous agents with simulated brains using L2L and Netlogo
Jülich 76 p (2021)2021 = Bachelorarbeit, RWTH Aachen, 2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Contribution to a conference proceedings/Contribution to a book Zaourar, L. (Corresponding author) ; Benazouz, M. ; Mouhagir, A. ; Jebali, F. ; Sassolas, T. ; Weill, J.-C. ; Falquez, C.FZJ* ; Ho, N.FZJ* ; Pleiter, D.FZJ* ; Portero, A.FZJ* ; Suarez, E.FZJ* ; Petrakis, P. ; Papaefstathiou, V. ; Marazakis, M. ; Radulovic, M. ; Martinez, F. ; Armejach, A. ; Casas, M. ; Nocua, A. ; Dolbeau, R.
Multilevel simulation-based co-design of next generation HPC microprocessors
2021SC workshop proceedings
The 12th International Workshop on Performance Modeling, Benchmarking and Simulation of High-Performance Computer Systems, PMBS21, St. LouisSt. Louis, USA, 15 Nov 2021 - 15 Nov 20212021-11-152021-11-15 12 p. (2021)2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Dissertation / PhD Thesis Zerihun, M. (Corresponding author)FZJ*
RNA Structure Prediction Guided by Co-evolutionary Information | Method Development and Applications
111 p. (2021)2021 = Dissertation, Duisburg/ Essen, 2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Zerihun, M. B.FZJ* ; Pucci, F.FZJ* ; Schug, A. (Corresponding author)FZJ*
CoCoNet—boosting RNA contact prediction by convolutional neural networks
Nucleic acids research 49(22), 12661 - 12672 (2021) [10.1093/nar/gkab1144]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Zhang, X.Extern* ; Achilles, S.FZJ* ; Winkelmann, J. ; Haas, R. ; Schleife, A. ; Di Napoli, E. (Corresponding author)FZJ*
Solving the Bethe-Salpeter equation on massively parallel architectures
Computer physics communications 267, 108081 (2021) [10.1016/j.cpc.2021.108081]2021 Files Fulltext by arXiv.org Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Zou, L. (Corresponding author)FZJ* ; Hoffmann, L.FZJ* ; Griessbach, S.FZJ* ; Spang, R.FZJ* ; Wang, L.
Empirical evidence for deep convection being a major source of stratospheric ice clouds over North America
Atmospheric chemistry and physics 21(13), 10457 - 10475 (2021) [10.5194/acp-21-10457-2021]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Zuo, K. ; Marjault, H.-B. ; Bren, K. L. ; Rossetti, G.FZJ* ; Nechushtai, R. ; Carloni, P. (Corresponding author)FZJ*
The two redox states of the human NEET proteins’ [2Fe–2S] clusters
Journal of biological inorganic chemistry 26, 763–774 (2021) [10.1007/s00775-021-01890-8]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Last Modified: 19.12.2022

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