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JSC's publications in 2020

Complete publication list 2020, Journal articles, Articles in proceedings or books, Books, Ph.D. theses, Master and Bachelor theses, Reports and Internal Reports

Complete 2020 publication list of JSC

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Properties of Neon, Magnesium, and Silicon Primary Cosmic Rays Results from the Alpha Magnetic Spectrometer
Physical review letters 124(21), 211102 () [10.1103/PhysRevLett.124.211102] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Design of Metal-Organic Framework Templated Materials Using High-Throughput Computational Screening
Molecules 25(21), 4875 - () [10.3390/molecules25214875] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Low-energy pion-nucleon scattering and the Δ resonance in lattice QCD
The 12th International Workshop on the Physics of Excited Nucleons, BonnBonn, Germany, 10 Jun 2019 - 14 Jun 20192019-06-102019-06-14 The European physical journal / Web of Conferences 241, 02006 () [10.1051/epjconf/202024102006] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Chiral Analogues of PFI-1 as BET Inhibitors and Their Functional Role in Myeloid Malignancies
ACS medicinal chemistry letters 11(10), 1928–1934 () [10.1021/acsmedchemlett.9b00625] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Details of a staggered fermion data analysis
Proceedings of 37th International Symposium on Lattice Field Theory — PoS(LATTICE2019) - Sissa Medialab Trieste, Italy, 2020. - ISBN - doi:10.22323/1.363.0048
37th International Symposium on Lattice Field Theory, WuhanWuhan, China, 16 Jun 2019 - 22 Jun 20192019-06-162019-06-22
Trieste, Italy : Sissa Medialab 048 pp. () [10.22323/1.363.0048] OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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FLAG Review 2019
The European physical journal / C 80(2), 113 () [10.1140/epjc/s10052-019-7354-7] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A second-order exponential time differencing scheme for non-linear reaction-diffusion systems with dimensional splitting
Journal of computational physics 415, 109490 () [10.1016/j.jcp.2020.109490] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Loop 1 of APOBEC3C regulates its antiviral activity against HIV-1
Journal of molecular biology 432(23), 6200-6227 () [10.1016/j.jmb.2020.10.014] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
The journal of chemical physics 152(18), 184107 - () [10.1063/5.0004635] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Modeling the spread of COVID-19 in Germany: Early assessment and possible scenarios
PLOS ONE 15(9), e0238559 - () [10.1371/journal.pone.0238559] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Germany’s next shutdown—Possible scenarios and outcomes
Influenza and other respiratory viruses n/a, irv.12827 () [10.1111/irv.12827] DBCoverage   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Cells in Silico – introducing a high-performance framework for large-scale tissue modeling
BMC bioinformatics 21(1), 436 () [10.1186/s12859-020-03728-7] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Sub-Grid Scale Modelling at Scale with Deep Learning and up to 60 Billion Degrees of Freedom
NIC Symposium 2020
NIC Symposium 2020, JülichJülich, Germany, 27 Feb 2020 - 28 Feb 20202020-02-272020-02-28
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series 50, 379 - 388 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Evidence for functional selectivity in TUDC- and norUDCA-induced signal transduction via α5β1 integrin towards choleresis
Scientific reports 10(1), 5795 () [10.1038/s41598-020-62326-y] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Proceedings of 2020 IEEE/ACM International Workshop on HPC User Support Tools (HUST) and the Workshop on Programming and Performance Visualization Tools (ProTools)
Workshop on Programming and Performance Visualization Tools 2020, ProTools '20, Virtual ConferenceVirtual Conference, Online, 12 Nov 2020 - 12 Nov 20202020-11-122020-11-12 IEEE Computer Society ()   Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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QCD Crossover at Finite Chemical Potential from Lattice Simulations
Physical review letters 125(5), 052001 () [10.1103/PhysRevLett.125.052001] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Observations of Stratospheric Gravity Waves Over Europe on 12 January 2016: The Role of the Polar Night Jet
Journal of geophysical research / D 125(21), e2020JD032893 () [10.1029/2020JD032893] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Pcdh18a regulates endocytosis of E-cadherin during axial mesoderm development in zebrafish
Histochemistry and cell biology 154, 463–480 () [10.1007/s00418-020-01887-5] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A new view on the origin of zero-bias anomalies of Co atoms atop noble metal surfaces
Nature Communications 11(1), 6112 () [10.1038/s41467-020-19746-1] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Zero-point magnetic exchange interactions
Physical review research 2(4), 043357 () [10.1103/PhysRevResearch.2.043357] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Porting Applications to Arm-based Processors
2020 IEEE International Conference on Cluster Computing (CLUSTER), KobeKobe, Japan, 14 Sep 2020 - 17 Sep 20202020-09-142020-09-17 IEEE 559-566 () [10.1109/CLUSTER49012.2020.00079]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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BEAM-ME: Accelerating Linear Energy Systems Models by a Massively Parallel Interior Point Method
NIC Symposium 2020
NIC Symposium 2020, JülichJülich, Germany, 27 Feb 2020 - 28 Feb 20202020-02-272020-02-28
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series 50, 345 - 352 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Implicit Monotone Difference Methods for Scalar Conservation Laws with Source Terms
Acta mathematica Vietnamica 45(3), 709–738 () [10.1007/s40306-019-00354-1] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Editorial — Special Issue: ISMM 2019
Mathematical morphology 4(1), 159-161 () [10.1515/mathm-2020-0200] special issue: "ISMM 2019" OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Towards extreme scale dissipative particle dynamics simulations using multiple GPGPUs
Computer physics communications 251, 107159 - () [10.1016/j.cpc.2020.107159] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Electron self-injection threshold for the tandem-pulse laser wakefield accelerator
Physics of plasmas 27(2), 023106 - () [10.1063/1.5117503] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Multi-decadal surface ozone trends at globally distributed remote locations
Elementa 8, 23 () [10.1525/elementa.420] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Detection and attribution of aerosol–cloud interactions in large-domain large-eddy simulations with the ICOsahedral Non-hydrostatic model
Atmospheric chemistry and physics 20(9), 5657 - 5678 () [10.5194/acp-20-5657-2020] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Discrete-Event Simulation of an Extended Einstein-Podolsky-Rosen-Bohm Experiment
Frontiers in physics 8, 160 () [10.3389/fphy.2020.00160] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Automated and optimally FRET-assisted structural modeling
Nature Communications 11(1), 5394 () [10.1038/s41467-020-19023-1] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Cumulative Submillisecond All-Atom Simulations of the Temperature-Induced Coil-to-Globule Transition of Poly( N -vinylcaprolactam) in Aqueous Solution
Macromolecules 53(22), 9793–9810 () [10.1021/acs.macromol.0c01896] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Semisynthetic Analogs of the Antibiotic Fidaxomicin—Design, Synthesis, and Biological Evaluation
ACS medicinal chemistry letters 11(12), 2414–2420 () [10.1021/acsmedchemlett.0c00381] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Realising the LOFAR Two-Metre Sky Survey
NIC Symposium 2020
NIC Symposium 2020, JülichJülich, Germany, 27 Feb 2020 - 28 Feb 20202020-02-272020-02-28
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series 50, 113 - 122 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Dispersion relation and spectral range of Karsten-Wilczek and Borici-Creutz fermions
Physical review / D 102(1), 014516 () [10.1103/PhysRevD.102.014516] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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From Ji to Jaffe-Manohar orbital angular momentum in lattice QCD using a direct derivative method
Physical review / D 102(7), 074505 () [10.1103/PhysRevD.102.074505] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Verbesserte Abschätzung von Vulkanemissionen mit Satelliten und Supercomputing
Potsdam : Deutsches GeoForschungsZentrum GFZ, ESKP-Themenspezial Vulkanismus und Gesellschaft. Zwischen Risiko, Vorsorge und Faszination () [10.2312/ESKP.2020.2.7.5] BibTeX | EndNote: XML, Text | RIS

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Simulating Thioflavin T and Congo Red Binding to the Fibril Structure of Amyloid-$ß$(1-42)
NIC Symposium 2020
NIC Symposium 2020, JülichJülich, Germany, 27 Feb 2020 - 28 Feb 20202020-02-272020-02-28
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series 50, 53 - 61 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Binding Modes of Thioflavin T and Congo Red to the Fibril Structure of Amyloid-β(1–42)
Chemical communications 56, 7589-7592 () [10.1039/D0CC01161D] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Mechanism of fully-reversible, pH-sensitive inhibition of human glutamine synthetase by tyrosine nitration
Journal of chemical theory and computation 16(7), 4694–4705 () [10.1021/acs.jctc.0c00249] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The significance of case detection ratios for predictions on the outcome of an epidemic - a message from mathematical modelers
Archives of public health 78(1), 63 () [10.1186/s13690-020-00445-8] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Characterization of the nucleotide-binding domain NsrF from the BceAB-type ABC-transporter NsrFP from the human pathogen Streptococcus agalactiae
Scientific reports 10(1), 15208 () [10.1038/s41598-020-72237-7] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Average spectrum method for analytic continuation: Efficient blocked-mode sampling and dependence on the discretization grid
Physical review / B covering condensed matter and materials physics 101(8), 085111 () [10.1103/PhysRevB.101.085111] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Extending the average spectrum method: Grid point sampling and density averaging
Physical review / B 102(3), 035114 () [10.1103/PhysRevB.102.035114] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Aerosol and cloud top height information of Envisat MIPAS measurements
Atmospheric measurement techniques 13(3), 1243 - 1271 () [10.5194/amt-13-1243-2020] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Performance Evaluation of ParalleX Execution model on Arm-based Platforms
2020 IEEE International Conference on Cluster Computing (CLUSTER), KobeKobe, Japan, 14 Sep 2020 - 17 Sep 20202020-09-142020-09-17 IEEE 567-575 () [10.1109/CLUSTER49012.2020.00080] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Eventify: Event-Based Task Parallelism for Strong Scaling
Proceedings of the Platform for Advanced Scientific Computing Conference - ACM New York, NY, USA, 2020. - ISBN 9781450379939 - doi:10.1145/3394277.3401858
PASC '20: Platform for Advanced Scientific Computing Conference, GenevaGeneva, Switzerland, 29 Jun 2020 - 1 Jul 20202020-06-292020-07-01
ACM New York, NY, USA 1-10 () [10.1145/3394277.3401858] OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Kokkos implementation of an Ewald Coulomb solver and analysis of performance portability
Journal of parallel and distributed computing 138, 48 - 54 () [10.1016/j.jpdc.2019.12.003] 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 99(3), 508-529 () [10.1080/00036811.2018.1504028] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Analysis and computation of the transmission eigenvalues with a conductive boundary condition
Applicable analysis n/a, n/a () [10.1080/00036811.2020.1789598]  Download fulltext Files  Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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A lattice QCD study of nucleon structure with physical quark masses
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich. Reihe IAS Series 41, xiii, 157 S. () = Universität Wuppertal, 2019 OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Secondary Gravity Waves Generated by Breaking Mountain Waves over Europe
Journal of geophysical research / D Atmospheres D 125(5), e2019JD031662 - () [10.1029/2019JD031662] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Pseudogap opening in the two-dimensional Hubbard model: A functional renormalization group analysis
Physical review research 2(3), 033068 () [10.1103/PhysRevResearch.2.033068] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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An 18‐year climatology of directional stratospheric gravity wave momentum flux from 3‐D satellite observations
Geophysical research letters 47(22), e2020GL089557 () [10.1029/2020GL089557] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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An intercomparison of tropospheric ozone reanalysis products from CAMS, CAMS interim, TCR-1, and TCR-2
Geoscientific model development 13(3), 1513 - 1544 () [10.5194/gmd-13-1513-2020] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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General error mitigation for quantum circuits
Quantum information processing 19(11), 414 () [10.1007/s11128-020-02913-0] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Radiative transfer simulations and observations of infrared spectra in the presence of polar stratospheric clouds: Detection and discrimination of cloud types
Atmospheric measurement techniques discussions 144, () [10.5194/amt-2020-144] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Elastic transmission eigenvalues and their computation via the method of fundamental solutions
Applicable analysis n/a, n/a () [10.1080/00036811.2020.1721473]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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New Numerical Results for the Optimization of Neumann Eigenvalues
Computational and Analytic Methods in Science and Engineering
Computational and Mathematical Methods in Science and Engineering, CMMSE2019, CadizCadiz, Spain, 30 Jun 2019 - 6 Jul 20192019-06-302019-07-06
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Numerical Calculation of Interior Transmission Eigenvalues with Mixed Boundary Conditions
Computational and Analytic Methods in Science and Engineering
Computational and Mathematical Methods in Science and Engineering, CMMSE2019, CadizCadiz, Spain, 30 Jun 2019 - 6 Jul 20192019-06-302019-07-06
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Staged deployment of interactive multi-application HPC workflows
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Tools for GPU Computing - Debugging and Performance Analysis of Heterogenous HPC Applications
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First Direct Observational Evidence for Secondary Gravity Waves Generated by Mountain Waves Over the Andes
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GROMEX: A Scalable and Versatile Fast Multipole Method for Biomolecular Simulation
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Superposition of gravity waves with different propagation characteristics observed by airborne and space-borne infrared sounders
Atmospheric chemistry and physics / Discussions 327, - () [10.5194/acp-2020-327] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Superposition of gravity waves with different propagation characteristics observed by airborne and space-borne infrared sounders
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A Modified Ising Model of Barabási-Albert Network with Gene-type Spins
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Fluorophore-labeled cyclic nucleotides as potent agonists of cyclic nucleotide-regulated ion channels
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ExaStencils: Advanced Multigrid Solver Generation
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When a foreign gene meets its native counterpart: computational biophysics analysis of two PgiC loci in the grass Festuca ovina
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Quantitative assessment of the determinant structural differences between redox-active and inactive glutaredoxins
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Zonal Flow Solver (ZFS): a highly efficient multi-physics simulation framework
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Lattice–Boltzmann simulations for complex geometries on high-performance computers
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Computational Meshing for CFD Simulations
Clinical and Biomedical Engineering in the Human Nose - A Computational Fluid Dynamics Approach Singapore : Springer Nature Singapore Pte Ltd. 2021, Biological and Medical Physics, Biomedical Engineering 85-115 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
The journal of chemical physics 152(13), 134110 - () [10.1063/1.5144267] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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High-Resolution Source Estimation of Volcanic Sulfur Dioxide Emissions Using Large-Scale Transport Simulations
Computational Science – ICCS 2020
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Modeling the allosteric modulation on a G-Protein Coupled Receptor: the case of M2 muscarinic Acetylcholine Receptor in complex with LY211960
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CGMD Platform: Integrated Web Servers for the Preparation, Running, and Analysis of Coarse-Grained Molecular Dynamics Simulations
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Solving nonlinear parabolic PDEs in several dimensions: Parallelized ESERK codes
Journal of computational physics 423, 109771 () [10.1016/j.jcp.2020.109771] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Toward a High-Resolution Reconstruction of 3D Nerve Fiber Architectures and Crossings in the Brain Using Light Scattering Measurements and Finite-Difference Time-Domain Simulations
Physical review / X 10(2), 021002 () [10.1103/PhysRevX.10.021002] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Aggregation and coacervation with Monte Carlo simulations
Computational Approaches for Understanding Dynamical Systems: Protein Folding and Assembly Germany : Elsevier, Progress in Molecular Biology and Translational Science 170, 505-520 () OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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NUMA-Awareness as a Plug-In for an Eventify-Based Fast Multipole Method
Computational Science – ICCS 2020
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428-441 () [10.1007/978-3-030-50436-6_31] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Hybrid datasets: Incorporating experimental data into Lattice-Boltzmann simulations
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TopModel: Template-based protein structure prediction at low sequence identity using top-down consensus and deep neural networks
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Systematically scrutinizing the impact of substitution sites on thermostability and detergent tolerance for Bacillus subtilis lipase A
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D7.9: Hardware developments V
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Intelligent HTC for Committor Analysis
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The Puzzle of Metabolite Exchange and Identification of Putative Octotrico Peptide Repeat Expression Regulators in the Nascent Photosynthetic Organelles of Paulinella chromatophora
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The CECAM electronic structure library and the modular software development paradigm
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A structured approach to the construction of stable linear Lattice Boltzmann collision operator
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Topology, Entanglement, and Strong Correlations
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CORE-MD, a path correlated molecular dynamics simulation method
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The method of fundamental solutions for computing interior transmission eigenvalues
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Obstacle Tower Without Human Demonstrations: How Far a Deep Feed-Forward Network Goes with Reinforcement Learning
2020 IEEE Conference on Games (CoG) : [Proceedings] - IEEE, 2020
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Time-parallel simulation of the Schrödinger Equation
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Quasi-particle functional Renormalisation Group calculations in the two-dimensional half-filled Hubbard model at finite temperatures
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Prediction of Acoustic Fields Using a Lattice-Boltzmann Method and Deep Learning
High Performance Computing. ISC High Performance 2020. Lecture Notes in Computer Science
ISC High Performance 2020, ISC 2020, FrankfurtFrankfurt, Germany, 22 Jun 2020 - 25 Jun 20202020-06-222020-06-25
Cham : Springer, Lecture Notes in Computer Science 12321, 81-101 () [10.1007/978-3-030-59851-8_6] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Designing a Data Logistics and Model Deployment Service
ALLDATA 2020, The Sixth International Conference on Big Data, Small Data, Linked Data and Open Data, ALLDATA2020, LisbonLisbon, Portugal, 23 Feb 2020 - 27 Feb 20202020-02-232020-02-27 IARIA 22-26 ()  Download fulltext Files  Download fulltextRestricted BibTeX | EndNote: XML, Text | RIS

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Resolving dynamics and function of transient states in single enzyme molecules
Nature Communications 11(1), 1231 () [10.1038/s41467-020-14886-w] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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AMBER-DYES in AMBER: Implementation of fluorophore and linker parameters into AmberTools
The journal of chemical physics 152(22), 221103 - () [10.1063/5.0007630] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Controlling complex Langevin simulations of lattice models by boundary term analysis
Physical review / D 101(1), 014501 () [10.1103/PhysRevD.101.014501] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Quantification of fiber orientation uncertainty in polarized light imaging of the human brain
Proc. SPIE 11312, Medical Imaging 2020: Physics of Medical Imaging, Houston, Texas Houston, Texas, United States, 16 Mar 2020 - 16 Mar 20202020-03-162020-03-16 1131239-9 () [10.1117/12.2548935]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Reconstruction of three-dimensional nerve fiber orientations from histological brain sections in three-dimensional Polarized Light Imaging
150 p. () = Dissertation, Bergische Universität Wuppertal, 2020 OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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PFASST-ER: combining the parallel full approximation scheme in space and time with parallelization across the method
Computing and visualization in science 23(1-4), 12 () [10.1007/s00791-020-00330-5] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Exploration of machine learning methods for the classification of infrared limb spectra of polar stratospheric clouds
Atmospheric measurement techniques 13(7), 3661 - 3682 () [10.5194/amt-13-3661-2020] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Impact of Cholesterol on the Stability of Monomeric and Dimeric Forms of the Translocator Protein TSPO: A Molecular Simulation Study
Molecules 25(18), 4299 - () [10.3390/molecules25184299] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The LAPW Method with Eigendecomposition Based on the Hari--Zimmermann Generalized Hyperbolic SVD
SIAM journal on scientific computing 42(5), C265–C293 () [10.1137/19M1277813] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Elastic form factors of nucleon excitations in lattice QCD
Physical review / D 102(1), 014507 () [10.1103/PhysRevD.102.014507] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Developing Exascale Computing at JSC
NIC Symposium 2020
NIC Symposium 2020, JülichJülich, Deutschland, 27 Feb 2020 - 28 Feb 20202020-02-272020-02-28
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series 50, 1 - 19 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Examining Performance Portability with Kokkos for an Ewald Sum Coulomb Solver
Parallel Processing and Applied Mathematics, PPAM19, BialystokBialystok, Poland, 8 Sep 2019 - 11 Sep 20192019-09-082019-09-11 Cham : Springer, Lecture Notes in Computer Science 12044, 35-45 () [10.1007/978-3-030-43222-5_4] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Cell type-dependent escape of capsid inhibitors by simian immunodeficiency virus SIVcpz
Journal of virology 94(23), e01338-20 () [10.1128/JVI.01338-20] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Cirrus cloud shape detection by tomographic extinction retrievals from infrared limb emission sounder measurements
Atmospheric measurement techniques discussions , 2020-256 () [10.5194/amt-2020-256] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Cirrus cloud shape detection by tomographic extinction retrievals from infrared limb emission sounder measurements
Atmospheric measurement techniques 13(12), 7025 - 7045 () [10.5194/amt-13-7025-2020] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The Membrane-Integrated Steric Chaperone Lif Facilitates Active Site Opening of Pseudomonas aeruginosa Lipase A
Journal of computational chemistry 4(6), 500-512 () [10.1002/jcc.26085] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structural and dynamic insights revealing how lipase binding domain MD1 of Pseudomonas aeruginosa foldase affects lipase activation
Scientific reports 10(1), 3578 () [10.1038/s41598-020-60093-4] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A concept study of a flexible asynchronous scheduler for dynamic Earth System Model components on heterogeneous HPC systems
68 pp. () = Bachelorarbeit, FH Aachen, 2020 OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Including residual contact information into replica-exchange MD simulations significantly enriches native-like conformations
PLOS ONE 15(11), e0242072 - () [10.1371/journal.pone.0242072] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Dimerization energetics of the G‐protein coupled bile acid receptor TGR5 from all‐atom simulations
Journal of computational chemistry 41(9), 874-884 () [10.1002/jcc.26135] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Support vector machines on the D-Wave quantum annealer
Computer physics communications 248, 107006 - () [10.1016/j.cpc.2019.107006] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Benchmarking Supercomputers with the Jülich Universal Quantum Computer Simulator
NIC Symposium 2020
NIC Symposium 2020, JülichJülich, Germany, 27 Feb 2020 - 28 Feb 20202020-02-272020-02-28
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series 50, 255 - 264 () OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Supercomputer simulations of transmon quantum computers
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich. IAS Series 45, IX, 237 S. () = RWTH Aachen, Diss., 2020 OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Benchmarking the quantum approximate optimization algorithm
Quantum information processing 19(7), 197 () [10.1007/s11128-020-02692-8] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Discrete-Event Simulation of Quantum Walks
Frontiers in physics 8, 145 () [10.3389/fphy.2020.00145] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Long-Time Correlations in Single-Neutron Interferometry Data
Journal of the Physical Society of Japan 89(6), 064005 - () [10.7566/JPSJ.89.064005] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Real-time simulation of flux qubits used for quantum annealing
Physical review / A 101(1), 012327 () [10.1103/PhysRevA.101.012327] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Study of quantum annealing by simulating the time evolution of flux qubits
RWTH Aachen University VIII, 163 pages () [10.18154/RWTH-2020-08026] = Dissertation, RWTH Aachen University, 2020 OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations
Physical review / B 102(19), 195138 () [10.1103/PhysRevB.102.195138] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Exascale potholes for HPC: Execution performance and variability analysis of the flagship application code HemeLB
Proceedings of 2020 IEEE/ACM International Workshop on HPC User Support Tools (HUST) and the Workshop on Programming and Performance Visualization Tools (ProTools)
Workshop on Programming and Performance Visualization Tools, ProTools '20, onlineonline, online, 12 Nov 2020 - 12 Nov 20202020-11-122020-11-12
IEEE 59-70 () [10.1109/HUSTProtools51951.2020.00014]  Download fulltext Files  Download fulltextFulltext BibTeX | EndNote: XML, Text | RIS

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Ensemble Kalman Filter Optimizing Deep Neural Networks: An Alternative Approach to Non-performing Gradient Descent
Machine Learning, Optimization, and Data Science
The Sixth International Conference on Machine Learning, Optimization, and Data Science, LOD2020, SienaSiena, Italy, 19 Jul 2020 - 22 Jul 20202020-07-192020-07-22
Cham : Springer, Lecture Notes in Computer Science 12566, : 5th ed., 78-92 () [10.1007/978-3-030-64580-9_7] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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In silico/in vitro screening and hit evaluation identified new phenothiazine anti-prion derivatives
European journal of medicinal chemistry 196, 112295 - () [10.1016/j.ejmech.2020.112295] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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pydca v1.0: a comprehensive software for direct coupling analysis of RNA and protein sequences
Bioinformatics 36(7), 2264 - 2265 () [10.1093/bioinformatics/btz892] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Dissertation / PhD Thesis
Building Effective Models for Correlated Electron Systems
227 pages () = Dissertation, RWTH Aachen University, 2020 OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Origin of orbital ordering in YTiO 3 and LaTiO 3
Physical review / B 102(3), 035113 () [10.1103/PhysRevB.102.035113] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Mikroskopische Fundamentaldiagramme der Fußgängerdynamik – Empirische Untersuchung von Experimenten eindimensionaler Bewegung sowie quantitative Beschreibung von Stau-Charakteristika
Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Schriften des Forschungszentrums Jülich. IAS Series 42, XVIII, 155 S. () = Universität Wuppertal, Diss., 2019 OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Revisiting global satellite observations of stratospheric cirrus clouds
Atmospheric chemistry and physics 20(16), 9939 - 9959 () [10.5194/acp-20-9939-2020] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS