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401 Publikationen

2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
Welsch, Ralph, and Manthe, Uwe. “The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction”. The Journal of Chemical Physics 141.17 (2014).
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
Westermann, Till, Kim, Jongjin B., Weichman, Marissa L., Hock, Christian, Yacovitch, Tara I., Palma, Juliana, Neumark, Daniel M., and Manthe, Uwe. “Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane”. Angewandte Chemie International Edition 53.4 (2014): 1122-1126.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2681734
Schoeller, Wolfgang, and Frey, Guido D. “White Phosphorus Degradation with a NacNac Aluminum Carbene Analogue: The Biradical Reaction Mechanism”. Inorganic Chemistry 53.10 (2014): 4840-4846.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2699783
Frey, Guido D., Schoeller, Wolfgang, and Herdtweck, Eberhardt. “Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole”. Zeitschrift für Naturforschung B 69.7 (2014): 839-843.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
Welsch, Ralph, and Manthe, Uwe. “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 141.5 (2014).
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2671330
Rozhenko, Alexander B., Schoeller, Wolfgang, and Leszczynski, Jerzy. “On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study”. The Journal of Physical Chemistry A 118.8 (2014): 1479-1488.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2560202
Rozhenko, Alexander B., Schoeller, Wolfgang, Letzel, Matthias C., Decker, Bjoern, and Mattay, Jochen. “Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation”. New Journal Of Chemistry 37.2 (2013): 356-365.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2625570
Schoeller, Wolfgang, and Frey, Guido D. “On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation”. Journal Of Organometallic Chemistry 744 (2013): 172-177.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
Welsch, Ralph, and Manthe, Uwe. “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 (2013): 164118.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
Wodraszka, Robert, and Manthe, Uwe. “Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates”. The Journal Of Physical Chemistry A 117.32 (2013): 7246-7255.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622296
Koch, Volker, and Andrae, Dirk. “Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states”. The European Physical Journal D 67.7 (2013).
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
Westermann, Till, Eisfeld, Wolfgang, and Manthe, Uwe. “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 (2013): 014309.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066
Wittenbrink, Nils, Ndome, Hameth, and Eisfeld, Wolfgang. “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 (2013): 7408-7420.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Westermann, Till, and Manthe, Uwe. “Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine”. The Journal Of Chemical Physics 137.22 (2012): 22A509.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Wodraszka, Robert, Palma, Juliana, and Manthe, Uwe. “Vibrational Dynamics of the CH4 center dot F(-)Complex”. The Journal Of Physical Chemistry A 116.46 (2012): 11249-11259.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
Welsch, Ralph, and Manthe, Uwe. “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 (2012): 244106.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
Palma, Juliana, and Manthe, Uwe. “A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-”. The Journal of Chemical Physics 137.4 (2012): 044306.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
Westermann, Till, and Manthe, Uwe. “First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy”. The Journal of Chemical Physics 136.20 (2012): 204116.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2536261
Ndome, Hameth, and Eisfeld, Wolfgang. “Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation”. The Journal of Chemical Physics 137.6 (2012): 064101.
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2011 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2289406
Hammer, Thorsten, and Manthe, Uwe. “Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations”. The Journal of Chemical Physics 134.22 (2011): 224305.
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