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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. 133, 174124 (2010).
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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. 114, 9617-9622 (2010).
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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.: 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, 254-260 (2010).
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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. 132, 084103 (2010).
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796125
Tarasevych, A., Shevchenko, I., Rozhenko, A.B., Roeschenthaler, G.-V.: Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY. 2010, 1552-1558 (2010).
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796593
Timoshenko, V.M., Siry, S.A., Rozhenko, A.B., Shermolovich, Y.G.: Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates. JOURNAL OF FLUORINE CHEMISTRY. 131, 172-183 (2010).
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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. 132, 191101 (2010).
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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. 957, 66-71 (2010).
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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. 374, 118-125 (2010).
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929113
Jutzi, P., Leszczynska, K., Mix, A., Neumann, B., Rummel, B., Schoeller, W., Stammler, H.-G.: Synthesis and Characterization of the Ferrio-Substituted Silicon(II) Compound Me5C5(CO)(2)FeSiC5Me5. ORGANOMETALLICS. 29, 4759-4761 (2010).
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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. 11, 306-317 (2009).
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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. 28, 1985-1987 (2009).
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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. 48, 2596-2599 (2009).
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1633281
Schoeller, W.: Autocatalytic degradation of white phosphorus with silylenes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 11, 5273-5280 (2009).
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591019
Rozhenko, A.B., Schoeller, W., Kozel, V.N., Pashinnik, V.E., Shermolovich, Y.G.: Quantum chemistry investigation of electronic structure and NMR spectral characteristics for fluorides of dialkylamidosulfoxylic acids and related compounds. MAGNETIC RESONANCE IN CHEMISTRY. 47, 791-800 (2009).
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591026
Jutzi, P., Mix, A., Neumann, B., Rummel, B., Schoeller, W., Stammler, H.-G., Rozhenko, A.B.: 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, 12137-12143 (2009).
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254
Eisfeld, W., Francisco, J.S.: Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical. JOURNAL OF CHEMICAL PHYSICS. 131, 134313 (2009).
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1795871
Rozhenko, A.B., Trachevsky, V.V.: Specificity of C-13 NMR Shielding Calculations in Thiocarbonyl Compounds. PHOSPHORUS SULFUR AND SILICON AND THE RELATED ELEMENTS. 184, 1386-1405 (2009).
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591479
Schäfer, C., Rozhenko, A.B., Mattay, J.: Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution. Photochemical & Photobiological Sciences. 8, 1187-1194 (2009).
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575
Francisco, J.S., Eisfeld, W.: Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide. JOURNAL OF PHYSICAL CHEMISTRY A. 113, 7593-7600 (2009).
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
Hammer, T., Coutinho-Neto, M.D., 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. 131, 224109 (2009).
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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. 113, 4468-4478 (2009).
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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. 130, 054109 (2009).
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2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634959
Schnatwinkel, B., Rekharsky, M.V., Brodbeck, R., Borovkov, V.V., Inoue, Y., Mattay, J.: Thermodynamic aspects of the host-guest chemistry of pyrogallol[4]arenes and peralkylated ammonium cations. Tetrahedron. 65, 2711-2715 (2009).
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1636725
Letzel, M., Schäfer, C., Novara, F.R., Speranza, M., Rozhenko, A.B., Schoeller, W., Mattay, J.: A kinetic study of guest displacement reactions on a host-guest complex with a photoswitchable calixarene. Journal of Mass Spectrometry. 43, 1553-1564 (2008).
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
Evenhuis, C.R., Manthe, U.: Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS. 129, 024104 (2008).
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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. 14, 1155-1163 (2008).
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586577
Pirozhenko, V.V., Rozhenko, A.B., Avdeenko, A.P., Konovalova, S.A., Santalova, A.A.: Z, E-isomerization mechanism for N-arylthio-1,4-benzoquinonimines: DNMR and DFT investigations. MAGNETIC RESONANCE IN CHEMISTRY. 46, 811-817 (2008).
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657
Eisfeld, W., Francisco, J.S.: Excited states and photodissociation of hydroxymethyl hydroperoxide. JOURNAL OF CHEMICAL PHYSICS. 128, 174304 (2008).
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1585358
Stoll, I., Brodbeck, R., Wiegmann, S., Eberhard, J., Kerruth, S., Neumann, B., Stammler, H.-G., Mattay, J.: New Fluorescent Calix Crown Ethers, Part II: Synthesis and Complex Formation in Solution and the Solid State. European Journal of Organic Chemistry. 2008, 5231-5238 (2008).
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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. 112, 5153-5162 (2008).
PUB | DOI | WoS | PubMed | Europe PMC
 
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. 347, 110-119 (2008).
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588385
Stoll, I., Mix, A., Rozhenko, A.B., 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. 64, 3813-3825 (2008).
PUB | DOI | WoS
 
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. 235, 74-PHYS (2008).
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587702
Schoeller, W., Frey, G.D., Bertrand, G.: Tuning the nucleophilicity in cyclopropenylidenes. CHEMISTRY-A EUROPEAN JOURNAL. 14, 4711-4718 (2008).
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586095
Schröder, T., Brodbeck, R., Letzel, M., Mix, A., Schnatwinkel, B., Tonigold, M., Volkmer, D., Mattay, J.: A self-assembling metallosupramolecular cage based on cavitand-terpyridine subunits. TETRAHEDRON LETTERS. 49, 5939-5942 (2008).
PUB | DOI | WoS
 
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. 128, 064108 (2008).
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2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
Viel, A., Eisfeld, W., Evenhuis, C.R., Manthe, U.: Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics. 347, 331-339 (2008).
PUB | DOI | WoS
 
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. 128, 164116 (2008).
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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. 127, : 144302 (2007).
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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. 111, 10331-10337 (2007).
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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. 9, 3515-3518 (2007).
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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., Kalchenko, V.: Calix[4]arenequinazolinones. Synthesis and structure. TETRAHEDRON. 63, 11451-11457 (2007).
PUB | DOI | WoS
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1631261
Mueller, A.M., Avlasevich, Y.S., Schoeller, W., Muellen, K., Bardeen, C.J.: Exciton fission and fusion in bis(tetracene) molecules with different covalent linker structures. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 129, 14240-14250 (2007).
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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. 129, 978-985 (2007).
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2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1593069
Zhou, J., Garand, E., Eisfeld, W., Neumark, D.M.: Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical. JOURNAL OF CHEMICAL PHYSICS. 127, 034304 (2007).
PUB | DOI | WoS | PubMed | Europe PMC
 
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. 441, 7-15 (2007).
PUB | DOI | WoS
 
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. 221, 171-213 (2007).
PUB | DOI | WoS
 
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. 126, 084303 (2007).
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897034
Viel, A., Coutinho-Neto, M.D., Manthe, U.: The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination. JOURNAL OF CHEMICAL PHYSICS. 126, 024308 (2007).
PUB | DOI | WoS | PubMed | Europe PMC
 

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