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400 Publikationen

2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
T. Westermann, W. Eisfeld, and U. Manthe, “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, vol. 139, 2013, pp. 014309.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066
N. Wittenbrink, H. Ndome, and W. Eisfeld, “Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation”, The Journal Of Physical Chemistry A, vol. 117, 2013, pp. 7408-7420.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
T. Westermann and U. Manthe, “Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine”, The Journal Of Chemical Physics, vol. 137, 2012, pp. 22A509.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
R. Wodraszka, J. Palma, and U. Manthe, “Vibrational Dynamics of the CH4 center dot F(-)Complex”, The Journal Of Physical Chemistry A, vol. 116, 2012, pp. 11249-11259.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
R. Welsch and U. Manthe, “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, vol. 137, 2012, pp. 244106.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
J. Palma and U. Manthe, “A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-”, The Journal of Chemical Physics, vol. 137, 2012, pp. 044306.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
T. Westermann and U. Manthe, “First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy”, The Journal of Chemical Physics, vol. 136, 2012, pp. 204116.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
H. Ndome and W. Eisfeld, “Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation”, The Journal of Chemical Physics, vol. 137, 2012, pp. 064101.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
T. Hammer and U. Manthe, “Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations”, The Journal of Chemical Physics, vol. 134, 2011, pp. 224305.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
C.R. Evenhuis and U. Manthe, “Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study”, The Journal of Physical Chemistry A, vol. 115, 2011, pp. 5992-6001.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2409442
A. Marchenko, et al., “Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes”, Tetrahedron, vol. 67, 2011, pp. 7748-7758.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2404862
S. Bringmann, et al., “Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features”, Organic & Biomolecular Chemistry, vol. 9, 2011, pp. 7491-7499.
PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
U. Manthe, “Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept”, Molecular Physics, vol. 109, 2011, pp. 1415-1426.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465
W. Eisfeld, “Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6-”, The Journal of Chemical Physics, vol. 134, 2011, pp. 054303.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093417
K.V. Turcheniuk, A.B. Rozhenko, and I.V. Shevchenko, “Synthesis and Some Chemical Properties of a 1,2 lambda(3)sigma(3)-Thiaphosphirane”, European Journal of Inorganic Chemistry, vol. 2011, 2011, pp. 1762-1767.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
V. Koch and D. Andrae, “Static Electric Dipole Polarizabilities for Isoelectronic Sequences”, International Journal of Quantum Chemistry, vol. 111, 2011, pp. 891-903.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1988060
M. Michelswirth, et al., “Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation”, Chem. Phys. Chem., vol. 12, 2011, pp. 785-789.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093934
W. Schoeller, “Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid”, Inorganic Chemistry, vol. 50, 2011, pp. 2629-2633.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
W. Schoeller, “Computational Insight into the Rh-Mediated Activation of White Phosphorus”, Inorganic Chemistry, vol. 50, 2011, pp. 22-29.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929712
W. Schoeller, “Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects”, THEORETICAL CHEMISTRY ACCOUNTS, vol. 127, 2010, pp. 223-229.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
G. Schiffel and U. Manthe, “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, vol. 133, 2010, pp. 174124.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
G. Schiffel, U. Manthe, and G. Nyman, “Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 114, 2010, pp. 9617-9622.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796599
Y.M. Pustovit, et al., “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, vol. 131, 2010, pp. 254-260.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
G. Schiffel and U. Manthe, “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, vol. 132, 2010, pp. 084103.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796125
A. Tarasevych, et al., “Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, vol. 2010, 2010, pp. 1552-1558.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796593
V.M. Timoshenko, et al., “Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates”, JOURNAL OF FLUORINE CHEMISTRY, vol. 131, 2010, pp. 172-183.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
G. Schiffel and U. Manthe, “Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4 -> H2+CH3”, JOURNAL OF CHEMICAL PHYSICS, vol. 132, 2010, pp. 191101.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1793858
W. Schoeller, “van der Waals interactions in sterically crowded disilenes”, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 957, 2010, pp. 66-71.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985
G. Schiffel and U. Manthe, “On direct product based discrete variable representations for angular coordinates and the treatment of singular terms in the kinetic energy operator”, CHEMICAL PHYSICS, vol. 374, 2010, pp. 118-125.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929113
P. Jutzi, et al., “Synthesis and Characterization of the Ferrio-Substituted Silicon(II) Compound Me5C5(CO)(2)FeSiC5Me5”, ORGANOMETALLICS, vol. 29, 2010, pp. 4759-4761.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1635979
I. Stoll, et al., “Controlling the self assembly of arene functionalised 2-aminopyrimidines by arene-perfluoroarene interaction and by silver(I) complex formation”, CRYSTENGCOMM, vol. 11, 2009, pp. 306-317.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634408
P. Jutzi, et al., “Reaction of the (Pentamethylcyclopentadienyl)silicon(II) Cation with a Sterically Encumbered beta-Diketiminato Anion: Unexpected Formation of a Tricyclic Silicon(IV) Compound”, ORGANOMETALLICS, vol. 28, 2009, pp. 1985-1987.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634833
P. Jutzi, et al., “[2,6-(Trip)(2)H3C6](Cp*)Si: A Stable Monomeric Arylsilicon(II) Compound”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, vol. 48, 2009, pp. 2596-2599.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1633281
W. Schoeller, “Autocatalytic degradation of white phosphorus with silylenes”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 11, 2009, pp. 5273-5280.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591019
A.B. Rozhenko, et al., “Quantum chemistry investigation of electronic structure and NMR spectral characteristics for fluorides of dialkylamidosulfoxylic acids and related compounds”, MAGNETIC RESONANCE IN CHEMISTRY, vol. 47, 2009, pp. 791-800.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591026
P. Jutzi, et al., “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, vol. 131, 2009, pp. 12137-12143.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254
W. Eisfeld and J.S. Francisco, “Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical”, JOURNAL OF CHEMICAL PHYSICS, vol. 131, 2009, pp. 134313.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1795871
A.B. Rozhenko and V.V. Trachevsky, “Specificity of C-13 NMR Shielding Calculations in Thiocarbonyl Compounds”, PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS, vol. 184, 2009, pp. 1386-1405.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591479
C. Schäfer, A.B. Rozhenko, and J. Mattay, “Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution”, Photochemical & Photobiological Sciences, vol. 8, 2009, pp. 1187-1194.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575
J.S. Francisco and W. Eisfeld, “Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 113, 2009, pp. 7593-7600.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
T. Hammer, et al., “Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde”, JOURNAL OF CHEMICAL PHYSICS, vol. 131, 2009, pp. 224109.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
S. Andersson, et al., “Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate”, Journal of Physical Chemistry A, vol. 113, 2009, pp. 4468-4478.
PUB | DOI | WoS | PubMed | Europe PMC
 
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005
U. Manthe, “Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach”, Journal of Chemical Physics, vol. 130, 2009, pp. 054109.
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634959
B. Schnatwinkel, et al., “Thermodynamic aspects of the host-guest chemistry of pyrogallol[4]arenes and peralkylated ammonium cations”, Tetrahedron, vol. 65, 2009, pp. 2711-2715.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1636725
M. Letzel, et al., “A kinetic study of guest displacement reactions on a host-guest complex with a photoswitchable calixarene”, Journal of Mass Spectrometry, vol. 43, 2008, pp. 1553-1564.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
C.R. Evenhuis and U. Manthe, “Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces”, JOURNAL OF CHEMICAL PHYSICS, vol. 129, 2008, pp. 024104.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817
I. Stoll, et al., “A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions”, Chemistry. A European Journal, vol. 14, 2008, pp. 1155-1163.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586577
V.V. Pirozhenko, et al., “Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations”, MAGNETIC RESONANCE IN CHEMISTRY, vol. 46, 2008, pp. 811-817.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657
W. Eisfeld and J.S. Francisco, “Excited states and photodissociation of hydroxymethyl hydroperoxide”, JOURNAL OF CHEMICAL PHYSICS, vol. 128, 2008, pp. 174304.
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1585358
I. Stoll, et al., “New Fluorescent Calix Crown Ethers, Part II: Synthesis and Complex Formation in Solution and the Solid State”, European Journal of Organic Chemistry, vol. 2008, 2008, pp. 5231-5238.
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