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400 Publikationen

2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
Schiffel, Gerd, and Manthe, Uwe. 2010. “A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4 -> H2+CH3 reaction studied in full dimensionality”. JOURNAL OF CHEMICAL PHYSICS 133 (17): 174124.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
Schiffel, Gerd, Manthe, Uwe, and Nyman, Gunnar. 2010. “Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface”. JOURNAL OF PHYSICAL CHEMISTRY A 114 (36): 9617-9622.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796599
Pustovit, Yuriy M., Alekseenko, Anatoliy N., Volkov, Nikolai D., Fedorchuk, Mykhailo Yu, and Rozhenko, Alexander B. 2010. “Halogen migration vs. hydrogen halogenide elimination in reactions of 1-chloro-2,2,2-trifluoroethansulfonyl chloride and 1,2,2,2-tetrafluoroethansulfonyl fluoride with amines: theoretical and experimental investigation”. JOURNAL OF FLUORINE CHEMISTRY 131 (2): 254-260.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
Schiffel, Gerd, and Manthe, Uwe. 2010. “Quantum dynamics of the H+CH4 -> H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates”. JOURNAL OF CHEMICAL PHYSICS 132 (8): 084103.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796125
Tarasevych, Arkadii, Shevchenko, Igor, Rozhenko, Alexander B., and Roeschenthaler, Gerd-Volker. 2010. “Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes”. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY 2010 (10): 1552-1558.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796593
Timoshenko, Vadim M., Siry, Sergiy A., Rozhenko, Alexander B., and Shermolovich, Yuriy G. 2010. “Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates”. JOURNAL OF FLUORINE CHEMISTRY 131 (2): 172-183.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
Schiffel, Gerd, and Manthe, Uwe. 2010. “Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3”. JOURNAL OF CHEMICAL PHYSICS 132 (19): 191101.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1793858
Schoeller, Wolfgang. 2010. “van der Waals interactions in sterically crowded disilenes”. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 957 (1-3): 66-71.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985
Schiffel, Gerd, and Manthe, Uwe. 2010. “On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator”. CHEMICAL PHYSICS 374 (1-3): 118-125.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929113
Jutzi, Peter, Leszczynska, Kinga, Mix, Andreas, Neumann, Beate, Rummel, Britta, Schoeller, Wolfgang, and Stammler, Hans-Georg. 2010. “Synthesis and Characterization of the Ferrio-Substituted Silicon(II) Compound Me5C5(CO)(2)FeSiC5Me5”. ORGANOMETALLICS 29 (21): 4759-4761.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1635979
Stoll, Ion, Brodbeck, Ralf, Neumann, Beate, Stammler, Hans-Georg, and Mattay, Jochen. 2009. “Controlling the self assembly of arene functionalised 2-aminopyrimidines by arene-perfluoroarene interaction and by silver(I) complex formation”. CRYSTENGCOMM 11 (2): 306-317.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634408
Jutzi, Peter, Leszczynska, Kinga, Mix, Andreas, Neumann, Beate, Schoeller, Wolfgang, and Stammler, Hans-Georg. 2009. “Reaction of the (Pentamethylcyclopentadienyl)silicon(II) Cation with a Sterically Encumbered beta-Diketiminato Anion: Unexpected Formation of a Tricyclic Silicon(IV) Compound”. ORGANOMETALLICS 28 (7): 1985-1987.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634833
Jutzi, Peter, Leszczynska, Kinga, Neumann, Beate, Schoeller, Wolfgang, and Stammler, Hans-Georg. 2009. “[2,6-(Trip)(2)H3C6](Cp*)Si: A Stable Monomeric Arylsilicon(II) Compound”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 48 (14): 2596-2599.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1633281
Schoeller, Wolfgang. 2009. “Autocatalytic degradation of white phosphorus with silylenes”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11 (26): 5273-5280.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591019
Rozhenko, A. B., Schoeller, Wolfgang, Kozel, V. N., Pashinnik, V. E., and Shermolovich, Yu. G. 2009. “Quantum chemistry investigation of electronic structure and NMR spectral characteristics for fluorides of dialkylamidosulfoxylic acids and related compounds”. MAGNETIC RESONANCE IN CHEMISTRY 47 (9): 791-800.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591026
Jutzi, Peter, Mix, Andreas, Neumann, Beate, Rummel, Britta, Schoeller, Wolfgang, Stammler, Hans-Georg, and Rozhenko, A. B. 2009. “Reversible Transformation of a Stable Monomeric Silicon(II) Compound into a Stable Disilene by Phase Transfer: Experimental and Theoretical Studies of the System {[(Me3Si)(2)N](Me5C5)Si}(n) with n=1,2”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 131 (34): 12137-12143.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254
Eisfeld, Wolfgang, and Francisco, Joseph S. 2009. “Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical”. JOURNAL OF CHEMICAL PHYSICS 131 (13): 134313.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1795871
Rozhenko, Alexander B., and Trachevsky, Vladimir V. 2009. “Specificity of C-13 NMR Shielding Calculations in Thiocarbonyl Compounds”. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS 184 (6): 1386-1405.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591479
Schäfer, Christian, Rozhenko, Alexander B., and Mattay, Jochen. 2009. “Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution”. Photochemical & Photobiological Sciences 8 (8): 1187-1194.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575
Francisco, Joseph S., and Eisfeld, Wolfgang. 2009. “Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide”. JOURNAL OF PHYSICAL CHEMISTRY A 113 (26): 7593-7600.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
Hammer, Thorsten, Coutinho-Neto, Mauricio D., Viel, Alexandra, and Manthe, Uwe. 2009. “Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde”. JOURNAL OF CHEMICAL PHYSICS 131 (22): 224109.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
Andersson, Stefan, Nyman, Gunnar, Arnaldsson, Andri, Manthe, Uwe, and Jonsson, Hannes. 2009. “Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate”. Journal of Physical Chemistry A 113 (16): 4468-4478.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005
Manthe, Uwe. 2009. “Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach”. Journal of Chemical Physics 130 (5): 054109.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634959
Schnatwinkel, Björn, Rekharsky, Mikhail V., Brodbeck, Ralf, Borovkov, Victor V., Inoue, Yoshihisa, and Mattay, Jochen. 2009. “Thermodynamic aspects of the host-guest chemistry of pyrogallol[4]arenes and peralkylated ammonium cations”. Tetrahedron 65 (13): 2711-2715.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1636725
Letzel, Matthias, Schäfer, Christian, Novara, Francesca R., Speranza, Maurizio, Rozhenko, Alexander B., Schoeller, Wolfgang, and Mattay, Jochen. 2008. “A kinetic study of guest displacement reactions on a host-guest complex with a photoswitchable calixarene”. Journal of Mass Spectrometry 43 (11): 1553-1564.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
Evenhuis, Christian R., and Manthe, Uwe. 2008. “Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 129 (2): 024104.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817
Stoll, Ion, Eberhard, Jens, Brodbeck, Ralf, Eisfeld, Wolfgang, and Mattay, Jochen. 2008. “A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions”. Chemistry. A European Journal 14 (4): 1155-1163.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586577
Pirozhenko, V. V., Rozhenko, A. B., Avdeenko, A. P., Konovalova, S. A., and Santalova, A. A. 2008. “Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations”. MAGNETIC RESONANCE IN CHEMISTRY 46 (9): 811-817.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657
Eisfeld, Wolfgang, and Francisco, Joseph S. 2008. “Excited states and photodissociation of hydroxymethyl hydroperoxide”. JOURNAL OF CHEMICAL PHYSICS 128 (17): 174304.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1585358
Stoll, Ion, Brodbeck, Ralf, Wiegmann, Sebastian, Eberhard, Jens, Kerruth, Silke, Neumann, Beate, Stammler, Hans-Georg, and Mattay, Jochen. 2008. “New Fluorescent Calix Crown Ethers, Part II: Synthesis and Complex Formation in Solution and the Solid State”. European Journal of Organic Chemistry 2008 (31): 5231-5238.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588425
Brodbeck, Ralf, Tönsing, Thorsten, Andrae, Dirk, and Volkmer, Dirk. 2008. “Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution”. JOURNAL OF PHYSICAL CHEMISTRY B 112 (16): 5153-5162.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414
Faraji, Shirin, Koeppel, Horst, Eisfeld, Wolfgang, and Mahapatra, Susanta. 2008. “Towards a higher-order description of Jahn-Teller coupling effects in molecular spectroscopy: The (A)over-tilde(2)E '' state of NO3”. CHEMICAL PHYSICS 347 (1-3): 110-119.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588385
Stoll, Ion, Mix, Andreas, Rozhenko, Alexander B., Neumann, Beate, Stammler, Hans-Georg, and Mattay, Jochen. 2008. “Kemp's triacid attached to octa-O-methyl resorc[4]arenes: conformations in solution and comparative binding studies with various 2-amino pyridines”. Tetrahedron 64 (17): 3813-3825.
PUB | DOI | WoS
 
2008 | Kurzbeitrag Konferenz / Poster | Veröffentlicht | PUB-ID: 1795648
Eisfeld, Wolfgang. 2008. “PHYS 74-Taming of a beast: Multimode nonadiabatic excited state dynamics in NO3”, ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 235: 74-PHYS.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587702
Schoeller, Wolfgang, Frey, Guido D., and Bertrand, Guy. 2008. “Tuning the nucleophilicity in cyclopropenylidenes”. CHEMISTRY-A EUROPEAN JOURNAL 14 (15): 4711-4718.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586095
Schröder, Tobias, Brodbeck, Ralf, Letzel, Matthias, Mix, Andreas, Schnatwinkel, Bjoern, Tonigold, Markus, Volkmer, Dirk, and Mattay, Jochen. 2008. “A self-assembling metallosupramolecular cage based on cavitand-terpyridine subunits”. TETRAHEDRON LETTERS 49 (41): 5939-5942.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017
Manthe, Uwe. 2008. “The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations”. JOURNAL OF CHEMICAL PHYSICS 128 (6): 064108.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
Viel, Alexandra, Eisfeld, Wolfgang, Evenhuis, Christian R., and Manthe, Uwe. 2008. “Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates”. Chemical Physics 347 (1-3): 331-339.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015
Manthe, Uwe. 2008. “A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 128 (16): 164116.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023
Evenhuis, Chris, Nyman, Gunnar, and Manthe, Uwe. 2007. “Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators”. Journal of Chemical Physics 127 (14): 144302.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019
Nyman, Gunnar, van Harrevelt, Rob, and Manthe, Uwe. 2007. “Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3”. JOURNAL OF PHYSICAL CHEMISTRY A 111 (41): 10331-10337.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757
Schmidt, Andreas, Habeck, Tobias, Snovydovych, Bohdan, and Eisfeld, Wolfgang. 2007. “Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole”. ORGANIC LETTERS 9 (18): 3515-3518.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1630864
Rodik, R., Rozhenko, A. B., Boyko, V., Pirozhenko, V. V., Danylyuk, O., Suwinska, K., Lipkowski, J., and Kalchenko, V. 2007. “Calix[4]arenequinazolinones. Synthesis and structure”. TETRAHEDRON 63 (46): 11451-11457.
PUB | DOI | WoS
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1631261
Mueller, Astrid M., Avlasevich, Yuri S., Schoeller, Wolfgang, Muellen, Klaus, and Bardeen, Christopher J. 2007. “Exciton fission and fusion in bis(tetracene) molecules with different covalent linker structures”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129 (46): 14240-14250.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1596070
Vignolle, Joan, Gornitzka, Heinz, Maron, Laurent, Schoeller, Wolfgang, Bourissou, Didier, and Bertrand, Guy. 2007. “Transient palladadiphosphanylcarbenes: Singlet carbenes with an "inverse" electronic configuration (p(pi)(2) instead of sigma(2)) and unusual transannular metal-carbene interactions (pi(C -> Pd) donation and sigma(Pd -> C) back-donation)”. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 129 (4): 978-985.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069
Zhou, Jia, Garand, Etienne, Eisfeld, Wolfgang, and Neumark, Daniel M. 2007. “Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical”. JOURNAL OF CHEMICAL PHYSICS 127 (3): 034304.
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593765
Mahapatra, Susanta, Eisfeld, Wolfgang, and Koeppel, Horst. 2007. “Effects of multimode Jahn-Teller coupling on the photodetachment spectrum of nitrate anion (NO3-)”. CHEMICAL PHYSICS LETTERS 441 (1-3): 7-15.
PUB | DOI | WoS
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031
Huarte-Larranaga, Fermin, and Manthe, Uwe. 2007. “Thermal rate constants for polyatomic reactions: First principles quantum theory”. ZEITSCHRIFT FÜR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS 221 (2): 171-213.
PUB | DOI | WoS
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897027
van Harrevelt, Rob, Nyman, Gunnar, and Manthe, Uwe. 2007. “Accurate quantum calculations of the reaction rates for H/D+CH4”. JOURNAL OF CHEMICAL PHYSICS 126 (8): 084303.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034
Viel, Alexandra, Coutinho-Neto, Mauricio D., and Manthe, Uwe. 2007. “The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination”. JOURNAL OF CHEMICAL PHYSICS 126 (2): 024308.
PUB | DOI | WoS | PubMed | Europe PMC
 

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