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403 Publikationen

2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
Welsch, Ralph, and Manthe, Uwe. 2013. “Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3”. The Journal of Chemical Physics 138 (16): 164118: 164118.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622296
Koch, Volker, and Andrae, Dirk. 2013. “Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states”. The European Physical Journal D 67 (7): 139.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
Wodraszka, Robert, and Manthe, Uwe. 2013. “Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates”. The Journal Of Physical Chemistry A 117 (32): 7246-7255.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
Westermann, Till, Eisfeld, Wolfgang, and Manthe, Uwe. 2013. “Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment”. The Journal of Chemical Physics 139 (1): 014309: 014309.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066
Wittenbrink, Nils, Ndome, Hameth, and Eisfeld, Wolfgang. 2013. “Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation”. The Journal Of Physical Chemistry A 117 (32): 7408-7420.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Westermann, Till, and Manthe, Uwe. 2012. “Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine”. The Journal Of Chemical Physics 137 (22): 22A509: 22A509.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Wodraszka, Robert, Palma, Juliana, and Manthe, Uwe. 2012. “Vibrational Dynamics of the CH4 center dot F(-)Complex”. The Journal Of Physical Chemistry A 116 (46): 11249-11259.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
Welsch, Ralph, and Manthe, Uwe. 2012. “Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials”. The Journal Of Chemical Physics 137 (24): 244106: 244106.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
Palma, Juliana, and Manthe, Uwe. 2012. “A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-”. The Journal of Chemical Physics 137 (4): 044306: 044306.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
Westermann, Till, and Manthe, Uwe. 2012. “First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy”. The Journal of Chemical Physics 136 (20): 204116: 204116.
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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.
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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.
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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.
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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.
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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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