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403 Publikationen

2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
Ndome, H.; Eisfeld, W. (2012): Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation The Journal of Chemical Physics,137:(6): 064101.:064101
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
Hammer, T.; Manthe, U. (2011): Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations The Journal of Chemical Physics,134:(22): 224305.:224305
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
Evenhuis, C. R.; Manthe, U. (2011): Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study The Journal of Physical Chemistry A,115:(23): 5992-6001.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2409442
Marchenko, A.; Koidan, H.; Hurieva, A.; Merkulov, A.; Pinchuk, A.; Yurchenko, A.; Rozhenko, A. B.; Jones, P. G.; Thoennessen, H.; Kostyuk, A. (2011): Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes Tetrahedron,67:(40): 7748-7758.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2404862
Bringmann, S.; Brodbeck, R.; Hartmann, R.; Schäfer, C.; Mattay, J. (2011): Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features Organic & Biomolecular Chemistry,9:(21): 7491-7499.:7491
PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
Manthe, U. (2011): Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept Molecular Physics,109:(11): 1415-1426.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465
Eisfeld, W. (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): 054303.:054303
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093417
Turcheniuk, K. V.; Rozhenko, A. B.; Shevchenko, I. 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.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
Koch, V.; Andrae, D. (2011): Static Electric Dipole Polarizabilities for Isoelectronic Sequences International Journal of Quantum Chemistry,111:(4): 891-903.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1988060
Michelswirth, M.; Räkers, M.; Schnatwinkel, B.; Brodbeck, R.; Mattay, J.; Neumann, M.; Heinzmann, U. (2011): Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation Chem. Phys. Chem.,12:(4): 785-789.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
Schoeller, W. (2011): Computational Insight into the Rh-Mediated Activation of White Phosphorus Inorganic Chemistry,50:(1): 22-29.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093934
Schoeller, W. (2011): Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid Inorganic Chemistry,50:(6): 2629-2633.
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929712
Schoeller, W. (2010): Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects THEORETICAL CHEMISTRY ACCOUNTS,127:(3): 223-229.
PUB | DOI | WoS
 
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.: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.:084103
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
PUB | DOI | WoS
 
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: 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.:191101
PUB | DOI | WoS | PubMed | Europe PMC
 

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