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407 Publikationen
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465
PUB | DOI | WoS | PubMed | Europe PMC
Eisfeld, Wolfgang. 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): 54303.
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093417
PUB | DOI | WoS
Turcheniuk, Kostiantyn V., Rozhenko, Alexander B., and Shevchenko, Igor 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.
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1988060
PUB | DOI | WoS | PubMed | Europe PMC
Michelswirth, Martin, Räkers, Michael, Schnatwinkel, Björn, Brodbeck, Ralf, Mattay, Jochen, Neumann, Manfred, and Heinzmann, Ulrich. 2011. “Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation”. Chem. Phys. Chem. 12 (4): 785-789.
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
PUB | DOI | WoS | PubMed | Europe PMC
Schoeller, Wolfgang. 2011. “Computational Insight into the Rh-Mediated Activation of White Phosphorus”. Inorganic Chemistry 50 (1): 22-29.
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093934
PUB | DOI | WoS | PubMed | Europe PMC
Schoeller, Wolfgang. 2011. “Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid”. Inorganic Chemistry 50 (6): 2629-2633.
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
PUB | DOI | WoS | PubMed | Europe PMC
Schiffel, Gerd, and Manthe, Uwe. 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.
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
PUB | DOI | WoS | PubMed | Europe PMC
Schiffel, Gerd, Manthe, Uwe, and Nyman, Gunnar. 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.
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796599
PUB | DOI | WoS
Pustovit, Yuriy M., Alekseenko, Anatoliy N., Volkov, Nikolai D., Fedorchuk, Mykhailo Yu, and Rozhenko, Alexander 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.
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
PUB | DOI | WoS | PubMed | Europe PMC
Schiffel, Gerd, and Manthe, Uwe. 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): 84103.
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796593
PUB | DOI | WoS
Timoshenko, Vadim M., Siry, Sergiy A., Rozhenko, Alexander B., and Shermolovich, Yuriy G. 2010. “Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates”. JOURNAL OF FLUORINE CHEMISTRY 131 (2): 172-183.
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
PUB | DOI | WoS | PubMed | Europe PMC
Schiffel, Gerd, and Manthe, Uwe. 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.
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896985
PUB | DOI | WoS
Schiffel, Gerd, and Manthe, Uwe. 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.
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929113
PUB | DOI | WoS
Jutzi, Peter, Leszczynska, Kinga, Mix, Andreas, Neumann, Beate, Rummel, Britta, Schoeller, Wolfgang, and Stammler, Hans-Georg. 2010. “Synthesis and Characterization of the Ferrio-Substituted Silicon(II) Compound Me5C5(CO)(2)FeSiC5Me5”. ORGANOMETALLICS 29 (21): 4759-4761.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1635979
PUB | DOI | WoS
Stoll, Ion, Brodbeck, Ralf, Neumann, Beate, Stammler, Hans-Georg, and Mattay, Jochen. 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.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634408
PUB | DOI | WoS
Jutzi, Peter, Leszczynska, Kinga, Mix, Andreas, Neumann, Beate, Schoeller, Wolfgang, and Stammler, Hans-Georg. 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.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634833
PUB | DOI | WoS | PubMed | Europe PMC
Jutzi, Peter, Leszczynska, Kinga, Neumann, Beate, Schoeller, Wolfgang, and Stammler, Hans-Georg. 2009. “[2,6-(Trip)(2)H3C6](Cp*)Si: A Stable Monomeric Arylsilicon(II) Compound”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 48 (14): 2596-2599.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1633281
PUB | DOI | WoS | PubMed | Europe PMC
Schoeller, Wolfgang. 2009. “Autocatalytic degradation of white phosphorus with silylenes”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11 (26): 5273-5280.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591019
PUB | DOI | WoS | PubMed | Europe PMC
Rozhenko, A. B., Schoeller, Wolfgang, Kozel, V. N., Pashinnik, V. E., and Shermolovich, Yu. 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.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591026
PUB | DOI | WoS | PubMed | Europe PMC
Jutzi, Peter, Mix, Andreas, Neumann, Beate, Rummel, Britta, Schoeller, Wolfgang, Stammler, Hans-Georg, and 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.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1590254
PUB | DOI | WoS | PubMed | Europe PMC
Eisfeld, Wolfgang, and Francisco, Joseph S. 2009. “Structure, spectroscopic properties, and photochemistry of the hydroxymethoxy radical”. JOURNAL OF CHEMICAL PHYSICS 131 (13): 134313.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591479
PUB | DOI | WoS | PubMed | Europe PMC
Schäfer, Christian, Rozhenko, Alexander B., and Mattay, Jochen. 2009. “Photochromic resorcin[4]arenes: stabilization of intramolecular anthracene dimers in solution”. Photochemical & Photobiological Sciences 8 (8): 1187-1194.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1591575
PUB | DOI | WoS | PubMed | Europe PMC
Francisco, Joseph S., and Eisfeld, Wolfgang. 2009. “Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide”. JOURNAL OF PHYSICAL CHEMISTRY A 113 (26): 7593-7600.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896994
PUB | DOI | WoS | PubMed | Europe PMC
Hammer, Thorsten, Coutinho-Neto, Mauricio D., Viel, Alexandra, and Manthe, Uwe. 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.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896999
PUB | DOI | WoS | PubMed | Europe PMC
Andersson, Stefan, Nyman, Gunnar, Arnaldsson, Andri, Manthe, Uwe, and Jonsson, Hannes. 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.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897005
PUB | DOI | WoS | PubMed | Europe PMC
Manthe, Uwe. 2009. “Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach”. Journal of Chemical Physics 130 (5): 054109.
2009 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1634959
PUB | DOI | WoS
Schnatwinkel, Björn, Rekharsky, Mikhail V., Brodbeck, Ralf, Borovkov, Victor V., Inoue, Yoshihisa, and Mattay, Jochen. 2009. “Thermodynamic aspects of the host-guest chemistry of pyrogallol[4]arenes and peralkylated ammonium cations”. Tetrahedron 65 (13): 2711-2715.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1636725
PUB | DOI | WoS | PubMed | Europe PMC
Letzel, Matthias, Schäfer, Christian, Novara, Francesca R., Speranza, Maurizio, Rozhenko, Alexander B., Schoeller, Wolfgang, and Mattay, Jochen. 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.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897007
PUB | DOI | WoS | PubMed | Europe PMC
Evenhuis, Christian R., and Manthe, Uwe. 2008. “Calculating vibrational spectra using modified Shepard interpolated potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 129 (2): 24104.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1592817
PUB | DOI | WoS | PubMed | Europe PMC
Stoll, Ion, Eberhard, Jens, Brodbeck, Ralf, Eisfeld, Wolfgang, and Mattay, Jochen. 2008. “A new fluorescent calix crown ether: Synthesis and complex formation with alkali metal ions”. Chemistry. A European Journal 14 (4): 1155-1163.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587657
PUB | DOI | WoS | PubMed | Europe PMC
Eisfeld, Wolfgang, and Francisco, Joseph S. 2008. “Excited states and photodissociation of hydroxymethyl hydroperoxide”. JOURNAL OF CHEMICAL PHYSICS 128 (17): 174304.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586577
PUB | DOI | WoS | PubMed | Europe PMC
Pirozhenko, V. V., Rozhenko, A. B., Avdeenko, A. P., Konovalova, S. A., and 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.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1585358
PUB | DOI | WoS
Stoll, Ion, Brodbeck, Ralf, Wiegmann, Sebastian, Eberhard, Jens, Kerruth, Silke, Neumann, Beate, Stammler, Hans-Georg, and Mattay, Jochen. 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.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588425
PUB | DOI | WoS | PubMed | Europe PMC
Brodbeck, Ralf, Tönsing, Thorsten, Andrae, Dirk, and Volkmer, Dirk. 2008. “Molecular dynamics simulations of dendrimer-encapsulated alpha-keggin ions in trichloromethane solution”. JOURNAL OF PHYSICAL CHEMISTRY B 112 (16): 5153-5162.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587414
PUB | DOI | WoS
Faraji, Shirin, Koeppel, Horst, Eisfeld, Wolfgang, and Mahapatra, Susanta. 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.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1588385
PUB | DOI | WoS
Stoll, Ion, Mix, Andreas, Rozhenko, Alexander B., Neumann, Beate, Stammler, Hans-Georg, and Mattay, Jochen. 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.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1587702
PUB | DOI | WoS | PubMed | Europe PMC
Schoeller, Wolfgang, Frey, Guido D., and Bertrand, Guy. 2008. “Tuning the nucleophilicity in cyclopropenylidenes”. CHEMISTRY-A EUROPEAN JOURNAL 14 (15): 4711-4718.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1586095
PUB | DOI | WoS
Schröder, Tobias, Brodbeck, Ralf, Letzel, Matthias, Mix, Andreas, Schnatwinkel, Bjoern, Tonigold, Markus, Volkmer, Dirk, and Mattay, Jochen. 2008. “A self-assembling metallosupramolecular cage based on cavitand-terpyridine subunits”. TETRAHEDRON LETTERS 49 (41): 5939-5942.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897017
PUB | DOI | WoS | PubMed | Europe PMC
Manthe, Uwe. 2008. “The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations”. JOURNAL OF CHEMICAL PHYSICS 128 (6): 64108.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897010
PUB | DOI | WoS
Viel, Alexandra, Eisfeld, Wolfgang, Evenhuis, Christian R., and Manthe, Uwe. 2008. “Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates”. Chemical Physics 347 (1-3): 331-339.
2008 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897015
PUB | DOI | WoS | PubMed | Europe PMC
Manthe, Uwe. 2008. “A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 128 (16): 164116.
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897023
PUB | DOI | WoS | PubMed | Europe PMC
Evenhuis, Chris, Nyman, Gunnar, and Manthe, Uwe. 2007. “Quantum dynamics of the CH3 fragment: A curvilinear coordinate system and kinetic energy operators”. Journal of Chemical Physics 127 (14): 144302.
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1897019
PUB | DOI | WoS | PubMed | Europe PMC
Nyman, Gunnar, van Harrevelt, Rob, and Manthe, Uwe. 2007. “Thermochemistry and accurate quantum reaction rate calculations for H-2/HD/D-2 + CH3”. JOURNAL OF PHYSICAL CHEMISTRY A 111 (41): 10331-10337.
2007 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1632757
PUB | DOI | WoS | PubMed | Europe PMC
Schmidt, Andreas, Habeck, Tobias, Snovydovych, Bohdan, and Eisfeld, Wolfgang. 2007. “Addition reactions and redox esterifications of carbonyl compounds by N-Heterocyclic carbenes of indazole”. ORGANIC LETTERS 9 (18): 3515-3518.