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400 Publikationen

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