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Journal articles 2020

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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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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 NA, S0022283620305891 () [10.1016/j.jmb.2020.10.014]  Download fulltext Files 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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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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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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Observations of Stratospheric Gravity Waves Over Europe on 12 January 2016: The Role of the Polar Night Jet
Journal of geophysical research / D 125, n/a () [10.1029/2020JD032893]  Download fulltext Files  Download fulltextFulltext 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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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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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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Semisynthetic Analogs of the Antibiotic Fidaxomicin—Design, Synthesis, and Biological Evaluation
ACS medicinal chemistry letters NA, acsmedchemlett.0c00381 () [10.1021/acsmedchemlett.0c00381]  Download fulltext Files 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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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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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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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 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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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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Tools for GPU Computing - Debugging and Performance Analysis of Heterogenous HPC Applications
Supercomputing frontiers and innovations 7(1), 91-111 () [10.14529/jsfi200105] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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First Direct Observational Evidence for Secondary Gravity Waves Generated by Mountain Waves Over the Andes
Geophysical research letters 47(17), e2020GL088845 () [10.1029/2020GL088845] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A Modified Ising Model of Barabási-Albert Network with Gene-type Spins
Journal of mathematical biology 81, 769–798 () [10.1007/s00285-020-01518-6] OpenAccess  Download fulltext Files  Download fulltextFulltext by arXiv.org Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Fluorophore-labeled cyclic nucleotides as potent agonists of cyclic nucleotide-regulated ion channels
ChemBioChem 21(16), 2311-2320 () [10.1002/cbic.202000116] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Quantitative assessment of the determinant structural differences between redox-active and inactive glutaredoxins
Nature Communications 11(1), 1725 () [10.1038/s41467-020-15441-3] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Zonal Flow Solver (ZFS): a highly efficient multi-physics simulation framework
International journal of computational fluid dynamics n/a, n/a () [10.1080/10618562.2020.1742328]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Lattice–Boltzmann simulations for complex geometries on high-performance computers
CEAS Aeronautical Journal 11, 745-766 () [10.1007/s13272-020-00450-1] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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
Scientific reports 10(1), 3037 () [10.1038/s41598-020-59289-5] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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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Hybrid datasets: Incorporating experimental data into Lattice-Boltzmann simulations
Engineering reports 2(6), e12177 () [10.1002/eng2.12177] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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TopModel: Template-based protein structure prediction at low sequence identity using top-down consensus and deep neural networks
Journal of chemical theory and computation 16(3), 1953-1967 () [10.1021/acs.jctc.9b00825] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Systematically scrutinizing the impact of substitution sites on thermostability and detergent tolerance for Bacillus subtilis lipase A
Journal of chemical information and modeling 60(3), 1568-1584 () [10.1021/acs.jcim.9b00954] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A structured approach to the construction of stable linear Lattice Boltzmann collision operator
Computers and mathematics with applications 79(5), 1447-1460 () [10.1016/j.camwa.2019.09.009] OpenAccess  Download fulltext Files  Download fulltextFulltext Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Challenges in RNA Regulation in Huntington's Disease: Insights from Computational Studies
Israel journal of chemistry 60(7), 681-693 () [10.1002/ijch.202000021] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Role of Tyr-39 for the Structural Features of α-Synuclein and for the Interaction with a Strong Modulator of Its Amyloid Assembly
International journal of molecular sciences 21(14), 5061 - () [10.3390/ijms21145061] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Cradle(s) of the Sun
The astrophysical journal / 1 897(1), 60 - () [10.3847/1538-4357/ab9533] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Impact of U.S. Oil and Natural Gas Emission Increases on Surface Ozone Is Most Pronounced in the Central United States
Environmental science & technology 54(19), 12423–12433 () [10.1021/acs.est.9b06983] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Evaluating DCA-based method performances for RNA contact prediction by a well-curated data set
RNA 26(7), 794 - 802 () [10.1261/rna.073809.119]  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

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Exponential damping induced by random and realistic perturbations
Physical review / E 101(6), 062133 () [10.1103/PhysRevE.101.062133] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Time-parallel simulation of the Schrödinger Equation
Computer physics communications 255, 107363 - () [10.1016/j.cpc.2020.107363] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Modeling of Wnt-mediated tissue patterning in vertebrate embryogenesis
PLoS Computational Biology 16(6), e1007417 - () [10.1371/journal.pcbi.1007417] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository 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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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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Cell type-dependent escape of capsid inhibitors by simian immunodeficiency virus SIVcpz
Journal of virology na, JVI.01338-20jvi;JVI.01338-20v1 () [10.1128/JVI.01338-20]  Download fulltext Files 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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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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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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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

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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