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400 Publikationen

2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
Westermann, T.; Eisfeld, W.; Manthe, U. (2013): Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment The Journal of Chemical Physics,139:(1): 014309.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066
Wittenbrink, N.; Ndome, H.; Eisfeld, W. (2013): Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation The Journal Of Physical Chemistry A,117:(32): 7408-7420.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Westermann, T.; Manthe, U. (2012): Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine The Journal Of Chemical Physics,137:(22): 22A509.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Wodraszka, R.; Palma, J.; Manthe, U. (2012): Vibrational Dynamics of the CH4 center dot F(-)Complex The Journal Of Physical Chemistry A,116:(46): 11249-11259.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
Welsch, R.; Manthe, U. (2012): Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials The Journal Of Chemical Physics,137:(24): 244106.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
Palma, J.; Manthe, U. (2012): A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4- The Journal of Chemical Physics,137:(4): 044306.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
Westermann, T.; Manthe, U. (2012): First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy The Journal of Chemical Physics,136:(20): 204116.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
Ndome, H.; Eisfeld, W. (2012): Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation The Journal of Chemical Physics,137:(6): 064101.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
Hammer, T.; Manthe, U. (2011): Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations The Journal of Chemical Physics,134:(22): 224305.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
Evenhuis, C. R.; Manthe, U. (2011): Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study The Journal of Physical Chemistry A,115:(23): 5992-6001.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2409442
Marchenko, A.; Koidan, H.; Hurieva, A.; Merkulov, A.; Pinchuk, A.; Yurchenko, A.; Rozhenko, A. B.; Jones, P. G.; Thoennessen, H.; Kostyuk, A. (2011): Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes Tetrahedron,67:(40): 7748-7758.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2404862
Bringmann, S.; Brodbeck, R.; Hartmann, R.; Schäfer, C.; Mattay, J. (2011): Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features Organic & Biomolecular Chemistry,9:(21): 7491-7499.
PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
Manthe, U. (2011): Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept Molecular Physics,109:(11): 1415-1426.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465
Eisfeld, W. (2011): Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6- The Journal of Chemical Physics,134:(5): 054303.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093417
Turcheniuk, K. V.; Rozhenko, A. B.; Shevchenko, I. V. (2011): Synthesis and Some Chemical Properties of a 1,2 lambda(3)sigma(3)-Thiaphosphirane European Journal of Inorganic Chemistry,2011:(11): 1762-1767.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
Koch, V.; Andrae, D. (2011): Static Electric Dipole Polarizabilities for Isoelectronic Sequences International Journal of Quantum Chemistry,111:(4): 891-903.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1988060
Michelswirth, M.; Räkers, M.; Schnatwinkel, B.; Brodbeck, R.; Mattay, J.; Neumann, M.; Heinzmann, U. (2011): Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation Chem. Phys. Chem.,12:(4): 785-789.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093934
Schoeller, W. (2011): Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid Inorganic Chemistry,50:(6): 2629-2633.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
Schoeller, W. (2011): Computational Insight into the Rh-Mediated Activation of White Phosphorus Inorganic Chemistry,50:(1): 22-29.
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929712
Schoeller, W. (2010): Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects THEORETICAL CHEMISTRY ACCOUNTS,127:(3): 223-229.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
Schiffel, G.; Manthe, U. (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, G.; Manthe, U.; Nyman, G. (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, Y. M.; Alekseenko, A. N.; Volkov, N. D.; Fedorchuk, M. Y.; Rozhenko, A. 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, G.; Manthe, U. (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, A.; Shevchenko, I.; Rozhenko, A. B.; Roeschenthaler, G. - V. (2010): Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes EUROPEAN JOURNAL OF INORGANIC CHEMISTRY,2010:(10): 1552-1558.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796593
Timoshenko, V. M.; Siry, S. A.; Rozhenko, A. B.; Shermolovich, Y. G. (2010): Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates JOURNAL OF FLUORINE CHEMISTRY,131:(2): 172-183.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
Schiffel, G.; Manthe, U. (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, W. (2010): van der Waals interactions in sterically crowded disilenes JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,957:(1-3): 66-71.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985
Schiffel, G.; Manthe, U. (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.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929113
Jutzi, P.; Leszczynska, K.; Mix, A.; Neumann, B.; Rummel, B.; Schoeller, W.; Stammler, H. - G. (2010): Synthesis and Characterization of the Ferrio-Substituted Silicon(II) Compound Me5C5(CO)(2)FeSiC5Me5 ORGANOMETALLICS,29:(21): 4759-4761.
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1635979
Stoll, I.; Brodbeck, R.; Neumann, B.; Stammler, H. - G.; Mattay, J. (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.
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634408
Jutzi, P.; Leszczynska, K.; Mix, A.; Neumann, B.; Schoeller, W.; Stammler, H. - G. (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, P.; Leszczynska, K.; Neumann, B.; Schoeller, W.; Stammler, H. - G. (2009): [2,6-(Trip)(2)H3C6](Cp*)Si: A Stable Monomeric Arylsilicon(II) Compound ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,48:(14): 2596-2599.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1633281
Schoeller, W. (2009): Autocatalytic degradation of white phosphorus with silylenes PHYSICAL CHEMISTRY CHEMICAL PHYSICS,11:(26): 5273-5280.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591019
Rozhenko, A. B.; Schoeller, W.; Kozel, V. N.; Pashinnik, V. E.; Shermolovich, Y. 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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591026
Jutzi, P.; Mix, A.; Neumann, B.; Rummel, B.; Schoeller, W.; Stammler, H. - G.; 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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254
Eisfeld, W.; Francisco, J. S. (2009): Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical JOURNAL OF CHEMICAL PHYSICS,131:(13): 134313.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1795871
Rozhenko, A. B.; Trachevsky, V. V. (2009): Specificity of C-13 NMR Shielding Calculations in Thiocarbonyl Compounds PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS,184:(6): 1386-1405.
PUB | DOI | WoS
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591479
Schäfer, C.; Rozhenko, A. B.; Mattay, J. (2009): Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution Photochemical & Photobiological Sciences,8:(8): 1187-1194.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575
Francisco, J. S.; Eisfeld, W. (2009): Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide JOURNAL OF PHYSICAL CHEMISTRY A,113:(26): 7593-7600.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
Hammer, T.; Coutinho-Neto, M. D.; Viel, A.; Manthe, U. (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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
Andersson, S.; Nyman, G.; Arnaldsson, A.; Manthe, U.; Jonsson, H. (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, U. (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, B.; Rekharsky, M. V.; Brodbeck, R.; Borovkov, V. V.; Inoue, Y.; Mattay, J. (2009): Thermodynamic aspects of the host-guest chemistry of pyrogallol[4]arenes and peralkylated ammonium cations Tetrahedron,65:(13): 2711-2715.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1636725
Letzel, M.; Schäfer, C.; Novara, F. R.; Speranza, M.; Rozhenko, A. B.; Schoeller, W.; Mattay, J. (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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
Evenhuis, C. R.; Manthe, U. (2008): Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces JOURNAL OF CHEMICAL PHYSICS,129:(2): 024104.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817
Stoll, I.; Eberhard, J.; Brodbeck, R.; Eisfeld, W.; Mattay, J. (2008): A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions Chemistry. A European Journal,14:(4): 1155-1163.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586577
Pirozhenko, V. V.; Rozhenko, A. B.; Avdeenko, A. P.; Konovalova, S. A.; 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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657
Eisfeld, W.; Francisco, J. S. (2008): Excited states and photodissociation of hydroxymethyl hydroperoxide JOURNAL OF CHEMICAL PHYSICS,128:(17): 174304.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1585358
Stoll, I.; Brodbeck, R.; Wiegmann, S.; Eberhard, J.; Kerruth, S.; Neumann, B.; Stammler, H. - G.; Mattay, J. (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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