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403 Publikationen

2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
H. Ndome, and W. Eisfeld, “Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation”, The Journal of Chemical Physics, 2012, 137, 064101, : 064101.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
T. Hammer, and U. Manthe, “Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations”, The Journal of Chemical Physics, 2011, 134, 224305, : 224305.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
C. R. Evenhuis, and U. Manthe, “Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study”, The Journal of Physical Chemistry A, 2011, 115, 5992-6001.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2409442
A. Marchenko, H. Koidan, A. Hurieva, A. Merkulov, A. Pinchuk, A. Yurchenko, A. B. Rozhenko, P. G. Jones, H. Thoennessen, and A. Kostyuk, “Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes”, Tetrahedron, 2011, 67, 7748-7758.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2404862
S. Bringmann, R. Brodbeck, R. Hartmann, C. Schäfer, and J. Mattay, “Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features”, Organic & Biomolecular Chemistry, 2011, 9, 7491-7499, : 7491.
PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
U. Manthe, “Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept”, Molecular Physics, 2011, 109, 1415-1426.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465
W. Eisfeld, “Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6-”, The Journal of Chemical Physics, 2011, 134, 054303, : 054303.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093417
K. V. Turcheniuk, A. B. Rozhenko, and I. V. Shevchenko, “Synthesis and Some Chemical Properties of a 1,2 lambda(3)sigma(3)-Thiaphosphirane”, European Journal of Inorganic Chemistry, 2011, 2011, 1762-1767.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
V. Koch, and D. Andrae, “Static Electric Dipole Polarizabilities for Isoelectronic Sequences”, International Journal of Quantum Chemistry, 2011, 111, 891-903.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1988060
M. Michelswirth, M. Räkers, B. Schnatwinkel, R. Brodbeck, J. Mattay, M. Neumann, and U. Heinzmann, “Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation”, Chem. Phys. Chem., 2011, 12, 785-789.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
W. Schoeller, “Computational Insight into the Rh-Mediated Activation of White Phosphorus”, Inorganic Chemistry, 2011, 50, 22-29.
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093934
W. Schoeller, “Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid”, Inorganic Chemistry, 2011, 50, 2629-2633.
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929712
W. Schoeller, “Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects”, THEORETICAL CHEMISTRY ACCOUNTS, 2010, 127, 223-229.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929197
G. Schiffel, and U. Manthe, “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, 174124, : 174124.
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
G. Schiffel, U. Manthe, and G. Nyman, “Full-Dimensional Quantum Reaction Rate Calculations for H+CH4 -> H2+CH3 on a Recent Potential Energy Surface”, JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114, 9617-9622.
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796599
Y. M. Pustovit, A. N. Alekseenko, N. D. Volkov, M. Y. Fedorchuk, and A. B. Rozhenko, “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, 254-260.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
G. Schiffel, and U. Manthe, “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, 084103, : 084103.
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796125
A. Tarasevych, I. Shevchenko, A. B. Rozhenko, and G. - V. Roeschenthaler, “Synthesis of 1,3-Diphospha-2,3-dihydro-1H-phenalenes”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2010, 2010, 1552-1558.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796593
V. M. Timoshenko, S. A. Siry, A. B. Rozhenko, and Y. G. Shermolovich, “Asymmetric induction in thia-Diels-Alder reactions of chiral polyfluoroalkylthionocarboxylates”, JOURNAL OF FLUORINE CHEMISTRY, 2010, 131, 172-183.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
G. Schiffel, and U. Manthe, “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, 191101, : 191101.
PUB | DOI | WoS | PubMed | Europe PMC
 

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