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Publications of NIC projects 2021

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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 () [10.1021/acs.jcim.1c00973] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Fluid simulations of three-dimensional reconnection that capture the lower-hybrid drift instability
Journal of plasma physics 87(1), 905870115 () [10.1017/S0022377820001683] BibTeX | EndNote: XML, Text | RIS

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Bottlebrush Block Copolymer Assembly in Ultraconfined Films: Effect of Substrate Selectivity
Macromolecules 54(5), 2079 - 2089 () [10.1021/acs.macromol.0c02057] BibTeX | EndNote: XML, Text | RIS

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Masses and decay constants of the η and η′ mesons from lattice QCD
Journal of high energy physics 2021(8), 137 () [10.1007/JHEP08(2021)137] DBCoverage BibTeX | EndNote: XML, Text | RIS

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Targeting spectrin redox switches to regulate the mechanoproperties of red blood cells
Biological chemistry 402(3), 317–331 () [10.1515/hsz-2020-0293] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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 () [10.1021/acs.jcim.1c00558] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Context aware benchmarking and tuning of a TByte-scale air quality database and web service
Earth science informatics 14, 1597-1607 () [10.1007/s12145-021-00631-4] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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AQ-Bench: a benchmark dataset for machine learning on global air quality metrics
Earth system science data 13(6), 3013 - 3033 () [10.5194/essd-13-3013-2021] special issue: "Benchmark datasets and machine learning algorithms for Earth system science data (ESSD/GMD inter-journal SI)" OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Improving the representation of cropland sites in the Community Land Model (CLM) version 5.0
Geoscientific model development 14(1), 573 - 601 () [10.5194/gmd-14-573-2021] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Liver cell hydration and integrin signaling
Biological chemistry 402(9), 1033-1045 () [10.1515/hsz-2021-0193] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Leading hadronic contribution to the muon magnetic moment from lattice QCD
Nature <London> 593(7857), 51–55 () [10.1038/s41586-021-03418-1] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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An Improved Model of the Earth’s Static Gravity Field Solely Derived from Reprocessed GOCE Data
Surveys in geophysics 42(2), 277 - 316 () [10.1007/s10712-020-09626-0] BibTeX | EndNote: XML, Text | RIS

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Turbulence is an Ineffective Mixer when Schmidt Numbers Are Large
Physical review letters 126(7), 074501 () [10.1103/PhysRevLett.126.074501] BibTeX | EndNote: XML, Text | RIS

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Small-Scale Isotropy and Ramp-Cliff Structures in Scalar Turbulence
Physical review letters 126(3), 034504 () [10.1103/PhysRevLett.126.034504] BibTeX | EndNote: XML, Text | RIS

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Unitary Long-Time Evolution with Quantum Renormalization Groups and Artificial Neural Networks
Physical review letters 127(5), 050601 () [10.1103/PhysRevLett.127.050601] BibTeX | EndNote: XML, Text | RIS

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The effect of polydispersity, shape fluctuations and curvature on small unilamellar vesicle small-angle X-ray scattering curves
Journal of applied crystallography 54(2), 557 - 568 () [10.1107/S1600576721001461] BibTeX | EndNote: XML, Text | RIS

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Impacts of the Assimilation of Satellite Sea Surface Temperature Data on Volume and Heat Budget Estimates for the North Sea
Journal of geophysical research / Oceans 126(5), () [10.1029/2020JC017059] BibTeX | EndNote: XML, Text | RIS

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On-the-fly artificial neural network for chemical kinetics in direct numerical simulations of premixed combustion
Combustion and flame 226, 467 - 477 () [10.1016/j.combustflame.2020.12.038] BibTeX | EndNote: XML, Text | RIS

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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 () [10.1016/j.csbj.2020.12.034] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Assembly of Multi‐Spheroid Cellular Architectures by Programmable Droplet Merging
Advanced materials 33(4), 2006434 - () [10.1002/adma.202006434] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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 () [10.1080/14756366.2021.1876685] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Isovector electromagnetic form factors of the nucleon from lattice QCD and the proton radius puzzle
Physical review / D 103(9), 094522 () [10.1103/PhysRevD.103.094522] BibTeX | EndNote: XML, Text | RIS

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Morphology of radio relics – II. Properties of polarized emission
Monthly notices of the Royal Astronomical Society 507(2), 2714 - 2734 () [10.1093/mnras/stab2353] BibTeX | EndNote: XML, Text | RIS

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Case study of a humidity layer above Arctic stratocumulus and potential turbulent coupling with the cloud top
Atmospheric chemistry and physics 21(8), 6347 - 6364 () [10.5194/acp-21-6347-2021] DBCoverage BibTeX | EndNote: XML, Text | RIS

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Ion association in hydrothermal aqueous NaCl solutions: implications for the microscopic structure of supercritical water
Physical chemistry, chemical physics 23(27), 14845 - 14856 () [10.1039/D1CP01490K] BibTeX | EndNote: XML, Text | RIS

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Glutamine synthetase as a central element in hepatic glutamine and ammonia metabolism: novel aspects
Biological chemistry 402(9), 1063-1072 () [10.1515/hsz-2021-0166] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A multigrid accelerated eigensolver for the Hermitian Wilson–Dirac operator in lattice QCD
Computer physics communications 258, 107615 - () [10.1016/j.cpc.2020.107615] BibTeX | EndNote: XML, Text | RIS

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The many facets of bile acids in the physiology and pathophysiology of the human liver
Biological chemistry 402(9), 1047-1062 () [10.1515/hsz-2021-0156] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Thermal Imaging of Block Copolymers with Sub-10 nm Resolution
ACS nano 15(5), 9005 - 9016 () [10.1021/acsnano.1c01820] BibTeX | EndNote: XML, Text | RIS

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Simulation of Record Arctic Stratospheric Ozone Depletion in 2020
Journal of geophysical research / D 126(12), e2020JD033339 () [10.1029/2020JD033339] special issue: "The Exceptional Arctic Polar Vortex in 2019/2020: Causes and Consequences" OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structure and efflux mechanism of the yeast pleiotropic drug resistance transporter Pdr5
Nature Communications 12(1), 5254 () [10.1038/s41467-021-25574-8] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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An Interannual Probabilistic Assessment of Subsurface Water Storage Over Europe Using a Fully Coupled Terrestrial Model
Water resources research 57(1), 1-17 () [10.1029/2020WR027828] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Generic field-driven phenomena in Kitaev spin liquids: Canted magnetism and proximate spin liquid physics
Physical review / B 103(6), 064417 () [10.1103/PhysRevB.103.064417] BibTeX | EndNote: XML, Text | RIS

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Ultra-steep-spectrum Radio “Jellyfish” Uncovered in A2877
The astrophysical journal / 1 909(2), 198 - () [10.3847/1538-4357/abe384] BibTeX | EndNote: XML, Text | RIS

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Charmonium Spectrum from $N_{\mathrm {f}}=3+1$ Lattice QCD
Acta physica Polonica / B / Proceedings supplement 14(1), 209 - () [10.5506/APhysPolBSupp.14.209] BibTeX | EndNote: XML, Text | RIS

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Thermodynamic Cyclic Voltammograms: Peak Positions and Shapes
[10.26434/chemrxiv.14248889.v1] BibTeX | EndNote: XML, Text | RIS

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Thermodynamic Cyclic Voltammograms Based on Ab Initio Calculations: Ag(111) in Halide-Containing Solutions
Journal of chemical theory and computation 17(3), 1782 - 1794 () [10.1021/acs.jctc.0c01166] BibTeX | EndNote: XML, Text | RIS

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Multidimensional low-Mach number time-implicit hydrodynamic simulations of convective helium shell burning in a massive star
Astronomy and astrophysics 653, A55 - () [10.1051/0004-6361/202140825] BibTeX | EndNote: XML, Text | RIS

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Foamy Viruses, Bet, and APOBEC3 Restriction
Viruses 13(3), 504 () [10.3390/v13030504] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Reactive Metabolites from Thiazole-Containing Drugs: Quantum Chemical Insights into Biotransformation and Toxicity
Chemical research in toxicology 34(6), 1503–1517 () [10.1021/acs.chemrestox.0c00450] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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TJ $cm^{−3}$ high energy density plasma formation from intense laser-irradiated foam targets composed of disordered carbon nanowires
Plasma physics and controlled fusion 63(1), 015014 - () [10.1088/1361-6587/abc89e] BibTeX | EndNote: XML, Text | RIS

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IntelliO3-ts v1.0: a neural network approach to predict near-surface ozone concentrations in Germany
Geoscientific model development 14(1), 1 - 25 () [10.5194/gmd-14-1-2021] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Stable witness-beam formation in a beam-driven plasma cathode
Physical review accelerators and beams 24(10), 101302 () [10.1103/PhysRevAccelBeams.24.101302] DBCoverage BibTeX | EndNote: XML, Text | RIS

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Demonstration of a compact plasma accelerator powered by laser-accelerated electron beams
Nature Communications 12(1), 2895 () [10.1038/s41467-021-23000-7] DBCoverage BibTeX | EndNote: XML, Text | RIS

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GOCO06s – a satellite-only global gravity field model
Earth system science data 13(1), 99 - 118 () [10.5194/essd-13-99-2021] DBCoverage BibTeX | EndNote: XML, Text | RIS

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From basic properties to the Mott design of correlated delafossites
npj computational materials 7(1), 120 () [10.1038/s41524-021-00586-6] DBCoverage BibTeX | EndNote: XML, Text | RIS

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Relativistic modified Bessel-Gaussian beam generated from plasma-based beam braiding
Woodbury, NY : Inst. 104(2), L021501 () [10.1103/PhysRevA.104.L021501] BibTeX | EndNote: XML, Text | RIS

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MLAir (v1.0) – a tool to enable fast and flexible machine learning on air data time series
Geoscientific model development 14(3), 1553 - 1574 () [10.5194/gmd-14-1553-2021] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Polarized proton acceleration in ultraintense laser interaction with near-critical-density plasmas
Physical review / E 104(1), 015216 () [10.1103/PhysRevE.104.015216] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Quantum effects on radiation friction driven magnetic field generation
The European physical journal / Plus 136(2), 170 () [10.1140/epjp/s13360-020-01030-2] BibTeX | EndNote: XML, Text | RIS

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A low-frequency study of linear polarization in radio galaxies
Monthly notices of the Royal Astronomical Society 502(1), 273 - 292 () [10.1093/mnras/staa3980] BibTeX | EndNote: XML, Text | RIS

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Interdependence of a mechanosensitive anion channel and glutamate receptors in distal wound signaling
Science advances 7(37), eabg4298 () [10.1126/sciadv.abg4298] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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 () [10.1021/acs.jcim.0c01202] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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TopDomain: Exhaustive Protein Domain Boundary Metaprediction Combining Multisource Information and Deep Learning
Journal of chemical theory and computation 17(7), 4599–4613 () [10.1021/acs.jctc.1c00129] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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TopProperty: Robust Metaprediction of Transmembrane and Globular Protein Features Using Deep Neural Networks
Journal of chemical theory and computation 17(11), 7281 - 7289 () [10.1021/acs.jctc.1c00685] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Computational Analyses of the AtTPC1 (Arabidopsis Two-Pore Channel 1) Permeation Pathway
International journal of molecular sciences 22(19), 10345 - () [10.3390/ijms221910345] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Promiscuous Esterases Counterintuitively Are Less Flexible than Specific Ones
Journal of chemical information and modeling 61(5), 2383 - 2395 () [10.1021/acs.jcim.1c00152] 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
Impact of enzyme rigidity and flexibility on stability against environmental influences, promiscuity, and expression on large-scale
251 p. () = Dissertation, Heinrich-Heine-Universität Düsseldorf, 2021 OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A promiscuous ancestral enzyme´s structure unveils protein variable regions of the highly diverse metallo-β-lactamase family
Communications biology 4(1), 132 () [10.1038/s42003-021-01671-8] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The Inhibitory Effect of a Coronavirus Spike Protein Fragment with ACE2
Biophysical journal 120(6), 1001-1010 () [10.1016/j.bpj.2020.08.022] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Allosteric signaling in C-linker and cyclic nucleotide-binding domain of HCN2 channels
Biophysical journal 120(5), 950-963 () [10.1016/j.bpj.2021.01.017] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Evidence for a credit-card-swipe mechanism in the human PC floppase ABCB4
Structure 29(10), 1144-1155.e5 () [10.1016/j.str.2021.05.013] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Active flows on curved surfaces
Physics of fluids 33(7), 072110 - () [10.1063/5.0056099] BibTeX | EndNote: XML, Text | RIS

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Intermediate mass black hole formation in compact young massive star clusters
Monthly notices of the Royal Astronomical Society 501(4), 5257 - 5273 () [10.1093/mnras/staa3634] BibTeX | EndNote: XML, Text | RIS

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Relativistic N-particle energy shift in finite volume
Journal of high energy physics 2021(2), 60 () [10.1007/JHEP02(2021)060] DBCoverage BibTeX | EndNote: XML, Text | RIS

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Doubly degenerate diffuse interface models of anisotropic surface diffusion
Mathematical methods in the applied sciences 44(7), 5406 - 5417 () [10.1002/mma.7118] BibTeX | EndNote: XML, Text | RIS

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Mesoscale Defect Motion in Binary Systems: Effects of Compositional Strain and Cottrell Atmospheres
Physical review letters 126(18), 185502 () [10.1103/PhysRevLett.126.185502] BibTeX | EndNote: XML, Text | RIS

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Convergence of Eigenvector Continuation
Physical review letters 126(3), 032501 () [10.1103/PhysRevLett.126.032501] BibTeX | EndNote: XML, Text | RIS

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Presentation and discussion of the high-resolution atmosphere–land-surface–subsurface simulation dataset of the simulated Neckar catchment for the period 2007–2015
Earth system science data 13(9), 4437 - 4464 () [10.5194/essd-13-4437-2021] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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 - () [10.1063/5.0046589] Embargoed OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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 () [10.1073/pnas.2100469118] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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40 Years of Research on Polybrominated Diphenyl Ethers (PBDEs)—A Historical Overview and Newest Data of a Promising Anticancer Drug
Molecules 26(4), 995 - () [10.3390/molecules26040995] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Molecular Simulations of Electrotunable Lubrication: Viscosity and Wall Slip in Aqueous Electrolytes
Tribology letters 69(1), 22 () [10.1007/s11249-020-01395-6] BibTeX | EndNote: XML, Text | RIS

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Assessing the accuracy of screened range-separated hybrids for bulk properties of semiconductors
Physical review materials 5(3), 034602 () [10.1103/PhysRevMaterials.5.034602] BibTeX | EndNote: XML, Text | RIS

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Stable Positron Acceleration in Thin, Warm, Hollow Plasma Channels
Physical review letters 127(10), 104801 () [10.1103/PhysRevLett.127.104801] BibTeX | EndNote: XML, Text | RIS

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How does curvature affect the free-energy barrier of stalk formation? Small vesicles vs apposing, planar membranes
European biophysics journal 50(2), 253 - 264 () [10.1007/s00249-020-01494-1] BibTeX | EndNote: XML, Text | RIS

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Merging timescale for the supermassive black hole binary in interacting galaxy NGC 6240
Astronomy and astrophysics 652, A134 - () [10.1051/0004-6361/202039859] BibTeX | EndNote: XML, Text | RIS

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P-wave two-particle bound and scattering states in a finite volume including QED
The European physical journal / A 57(1), 26 () [10.1140/epja/s10050-020-00319-1] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Response of Northern Hemisphere weather and climate to Arctic sea ice decline: Resolution independence in Polar Amplification Model Intercomparison Project (PAMIP) simulations
Journal of climate 1 - 39 () [10.1175/JCLI-D-19-1005.1] BibTeX | EndNote: XML, Text | RIS

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Properties of irradiated sodium borosilicate glasses from experiment and atomistic simulations
Journal of the American Ceramic Society 104(9), 4479-4491 () [10.1111/jace.17830] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Evaporation-Induced Liquid Expansion and Bubble Formation in Binary Mixtures
Physical review letters 126(2), 028003 () [10.1103/PhysRevLett.126.028003] BibTeX | EndNote: XML, Text | RIS

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Lagrangian heat transport in turbulent three-dimensional convection
Physical review fluids 6(4), L041501 () [10.1103/PhysRevFluids.6.L041501] BibTeX | EndNote: XML, Text | RIS

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Supergranule aggregation for constant heat flux-driven turbulent convection
Physical review research 3(1), 013231 () [10.1103/PhysRevResearch.3.013231] BibTeX | EndNote: XML, Text | RIS

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Defects in Active Nematics – Algorithms for Identification and Tracking
Computational methods in applied mathematics 21(3), 683 - 692 () [10.1515/cmam-2020-0021] BibTeX | EndNote: XML, Text | RIS

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Asymmetry and pathways of inter-hemispheric transport in the upper troposphere and lower stratosphere
Atmospheric chemistry and physics 21(9), 6627 - 6645 () [10.5194/acp-21-6627-2021] OpenAccess  Download fulltext Files  Download fulltextFulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS


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