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403 Publikationen

2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
Ndome, H., Eisfeld, W.: Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation. The Journal of Chemical Physics. 137, 064101 : 064101 (2012).
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
Hammer, T., Manthe, U.: Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations. The Journal of Chemical Physics. 134, 224305 : 224305 (2011).
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289487
Evenhuis, C.R., Manthe, U.: Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study. The Journal of Physical Chemistry A. 115, 5992-6001 (2011).
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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.: Cyclization of C-phosphorylated (P(III)) arylformamidines to 3H-1,3-benzazaphospholes. Tetrahedron. 67, 7748-7758 (2011).
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2404862
Bringmann, S., Brodbeck, R., Hartmann, R., Schäfer, C., Mattay, J.: Anthracene-resorcin[4]arene-based capsules: Synthesis and photoswitchable features. Organic & Biomolecular Chemistry. 9, 7491-7499 : 7491 (2011).
PUB | DOI | Download (ext.) | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289542
Manthe, U.: Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept. Molecular Physics. 109, 1415-1426 (2011).
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2094465
Eisfeld, W.: Highly accurate determination of the electron affinity of SF6 and analysis of structure and photodetachment spectrum of SF6-. The Journal of Chemical Physics. 134, 054303 : 054303 (2011).
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093417
Turcheniuk, K.V., Rozhenko, A.B., Shevchenko, I.V.: Synthesis and Some Chemical Properties of a 1,2 lambda(3)sigma(3)-Thiaphosphirane. European Journal of Inorganic Chemistry. 2011, 1762-1767 (2011).
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
Koch, V., Andrae, D.: Static Electric Dipole Polarizabilities for Isoelectronic Sequences. International Journal of Quantum Chemistry. 111, 891-903 (2011).
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1988060
Michelswirth, M., Räkers, M., Schnatwinkel, B., Brodbeck, R., Mattay, J., Neumann, M., Heinzmann, U.: Formation of Heterodimeric Resorcin[4]arene Capsules on Surfaces: An X-ray Photoelectron Spectroscopy Investigation. Chem. Phys. Chem. 12, 785-789 (2011).
PUB | DOI | WoS | PubMed | Europe PMC
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
Schoeller, W.: Computational Insight into the Rh-Mediated Activation of White Phosphorus. Inorganic Chemistry. 50, 22-29 (2011).
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093934
Schoeller, W.: Neutral Carbene Analogues of Group 13 Elements: The Dimerization Reaction to a Biradicaloid. Inorganic Chemistry. 50, 2629-2633 (2011).
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1929712
Schoeller, W.: Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects. THEORETICAL CHEMISTRY ACCOUNTS. 127, 223-229 (2010).
PUB | DOI | WoS
 
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 : 174124 (2010).
PUB | DOI | WoS | PubMed | Europe PMC
 
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).
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.: 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).
PUB | DOI | WoS
 
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 : 084103 (2010).
PUB | DOI | WoS | PubMed | Europe PMC
 
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).
PUB | DOI | WoS
 
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).
PUB | DOI | WoS
 
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 : 191101 (2010).
PUB | DOI | WoS | PubMed | Europe PMC
 

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