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400 Publikationen

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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
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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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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: 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: 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: 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.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588425
Brodbeck, R.; Tönsing, T.; Andrae, D.; Volkmer, D. (2008): Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution JOURNAL OF PHYSICAL CHEMISTRY B,112:(16): 5153-5162.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414
Faraji, S.; Koeppel, H.; Eisfeld, W.; Mahapatra, S. (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.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588385
Stoll, I.; Mix, A.; Rozhenko, A. B.; Neumann, B.; Stammler, H. - G.; Mattay, J. (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, W. (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.
PUB | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587702
Schoeller, W.; Frey, G. D.; Bertrand, G. (2008): Tuning the nucleophilicity in cyclopropenylidenes CHEMISTRY-A EUROPEAN JOURNAL,14:(15): 4711-4718.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586095
Schröder, T.; Brodbeck, R.; Letzel, M.; Mix, A.; Schnatwinkel, B.; Tonigold, M.; Volkmer, D.; Mattay, J. (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, U. (2008): The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations JOURNAL OF CHEMICAL PHYSICS,128:(6): 064108.
PUB | DOI | WoS | PubMed | Europe PMC
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
Viel, A.; Eisfeld, W.; Evenhuis, C. R.; Manthe, U. (2008): Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates Chemical Physics,347:(1-3): 331-339.
PUB | DOI | WoS
 
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015
Manthe, U. (2008): A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces JOURNAL OF CHEMICAL PHYSICS,128:(16): 164116.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023
Evenhuis, C.; Nyman, G.; Manthe, U. (2007): Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators Journal of Chemical Physics,127:(14):144302
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019
Nyman, G.; van Harrevelt, R.; Manthe, U. (2007): Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3 JOURNAL OF PHYSICAL CHEMISTRY A,111:(41): 10331-10337.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757
Schmidt, A.; Habeck, T.; Snovydovych, B.; Eisfeld, W. (2007): Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole ORGANIC LETTERS,9:(18): 3515-3518.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1630864
Rodik, R.; Rozhenko, A. B.; Boyko, V.; Pirozhenko, V. V.; Danylyuk, O.; Suwinska, K.; Lipkowski, J.; Kalchenko, V. (2007): Calix[4]arenequinazolinones. Synthesis and structure TETRAHEDRON,63:(46): 11451-11457.
PUB | DOI | WoS
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1631261
Mueller, A. M.; Avlasevich, Y. S.; Schoeller, W.; Muellen, K.; Bardeen, C. 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, J.; Gornitzka, H.; Maron, L.; Schoeller, W.; Bourissou, D.; Bertrand, G. (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, J.; Garand, E.; Eisfeld, W.; Neumark, D. M. (2007): Slow electron velocity-map imaging spectroscopy of the 1-propynyl radical JOURNAL OF CHEMICAL PHYSICS,127:(3): 034304.
PUB | DOI | WoS | PubMed | Europe PMC
 
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897031
Huarte-Larranaga, F.; Manthe, U. (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: 1593765
Mahapatra, S.; Eisfeld, W.; Koeppel, H. (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: 1897027
van Harrevelt, R.; Nyman, G.; Manthe, U. (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, A.; Coutinho-Neto, M. D.; Manthe, U. (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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