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397 Publikationen

2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
Welsch, R., Manthe, U.: Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model. The Journal of Chemical Physics. 141, (2014).
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2671330
Rozhenko, A.B., Schoeller, W., Leszczynski, J.: On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study. The Journal of Physical Chemistry A. 118, 1479-1488 (2014).
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2560202
Rozhenko, A.B., Schoeller, W., Letzel, M.C., Decker, B., Mattay, J.: Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation. New Journal Of Chemistry. 37, 356-365 (2013).
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2625570
Schoeller, W., Frey, G.D.: On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation. Journal Of Organometallic Chemistry. 744, 172-177 (2013).
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
Welsch, R., Manthe, U.: Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3. The Journal of Chemical Physics. 138, 164118 (2013).
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622296
Koch, V., Andrae, D.: Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states. The European Physical Journal D. 67, (2013).
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
Wodraszka, R., Manthe, U.: Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates. The Journal Of Physical Chemistry A. 117, 7246-7255 (2013).
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
Westermann, T., Eisfeld, W., Manthe, U.: 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, 014309 (2013).
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066
Wittenbrink, N., Ndome, H., Eisfeld, W.: 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, 7408-7420 (2013).
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Westermann, T., Manthe, U.: Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine. The Journal Of Chemical Physics. 137, 22A509 (2012).
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Wodraszka, R., Palma, J., Manthe, U.: Vibrational Dynamics of the CH4 center dot F(-)Complex. The Journal Of Physical Chemistry A. 116, 11249-11259 (2012).
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
Welsch, R., Manthe, U.: 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, 244106 (2012).
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
Palma, J., Manthe, U.: A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-. The Journal of Chemical Physics. 137, 044306 (2012).
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
Westermann, T., Manthe, U.: First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy. The Journal of Chemical Physics. 136, 204116 (2012).
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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 (2012).
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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 (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).
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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 (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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