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403 Publikationen

2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
Ndome, Hameth, and Eisfeld, Wolfgang. 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, Thorsten, and Manthe, Uwe. 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, Christian R., and Manthe, Uwe. 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, Anatolyi, Koidan, Heorgii, Hurieva, Anastasiya, Merkulov, Anatolyi, Pinchuk, Aleksandr, Yurchenko, Aleksandr, Rozhenko, Alexander B., Jones, Peter G., Thoennessen, Holger, and Kostyuk, Aleksandr. 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, Sebastian, Brodbeck, Ralf, Hartmann, Ramona, Schäfer, Christian, and Mattay, Jochen. 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, Uwe. 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, 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): 054303: 054303.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093417
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.
PUB | DOI | WoS
 
2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2003194
Koch, Volker, and Andrae, Dirk. 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, 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.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2093559
Schoeller, Wolfgang. 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, Wolfgang. 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, Wolfgang. 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, 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: 174124.
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2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896981
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796599
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.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896991
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): 084103: 084103.
PUB | DOI | WoS | PubMed | Europe PMC
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1796125
Tarasevych, Arkadii, Shevchenko, Igor, Rozhenko, Alexander B., and Roeschenthaler, Gerd-Volker. 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, 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.
PUB | DOI | WoS
 
2010 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 1896988
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: 191101.
PUB | DOI | WoS | PubMed | Europe PMC
 

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