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396 Publikationen

2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
T. Lenzen and U. Manthe, “Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P).”, The Journal of chemical physics, vol. 150, 2019, : 064102.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933530
R. Ellerbrock and U. Mantheuwe, “Natural reaction channels in H+ CHD3 H-2 + CD3”, FARADAY DISCUSSIONS, vol. 212, 2018, pp. 217-235.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318
U. Manthe, “Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach”, CHEMICAL PHYSICS, vol. 515, 2018, pp. 279-286.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266
B. Zhao, U. Manthe, and H. Guo, “Fermi resonance controlled product branching in the H plus HOD reaction”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 20, 2018, pp. 17029-17037.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
D. Schapers, B. Zhao, and U. Manthe, “Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane”, CHEMICAL PHYSICS, vol. 509, 2018, pp. 37-44.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
R. Ellerbrock and U. Manthe, “Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations”, JOURNAL OF CHEMICAL PHYSICS, vol. 148, 2018, : 7.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286
J. Pieper, et al., “Isomer identification in flames with double-imaging photoelectron/photoion coincidence spectroscopy (i²PEPICO) using measured and calculated reference photoelectron spectra”, Zeitschrift für Physikalische Chemie, vol. 232, 2018, pp. 153–187.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057
N. Wittenbrink and W. Eisfeld, “Extension of the effective relativistic coupling by asymptotic representation (ERCAR) approach to multi-dimensional potential energy surfaces: 3D model for CH3I”, JOURNAL OF CHEMICAL PHYSICS, vol. 148, 2018, : 12.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921233
A. Viel and W. Eisfeld, “NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited”, CHEMICAL PHYSICS, vol. 509, 2018, pp. 81-90.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
R. Ellerbrock and U. Manthe, “Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3”, JOURNAL OF CHEMICAL PHYSICS, vol. 147, 2017, : 4.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2916140
W. Schoeller, “On the structure of the P-iodo-, bromo- and chloro-bis(imino)phosphoranes: A DFT study”, ZEITSCHRIFT FUER NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, vol. 72, 2017, pp. 895-901.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
U. Manthe and T. Weike, “On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions”, JOURNAL OF CHEMICAL PHYSICS, vol. 146, 2017, : 064117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
M. Mondelo-Martell, F. Huarte-Larranaga, and U. Manthe, “Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling”, JOURNAL OF CHEMICAL PHYSICS, vol. 147, 2017, : 084103.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
U. Manthe, “Wavepacket dynamics and the multi-configurational time-dependent Hartree approach”, JOURNAL OF PHYSICS-CONDENSED MATTER, vol. 29, 2017, : 253001.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377
R. Ellerbrock and U. Manthe, “H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces”, CHEMICAL PHYSICS, vol. 482, 2017, pp. 106-112.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
T. Lenzen and U. Manthe, “Neural network based coupled diabatic potential energy surfaces for reactive scattering”, JOURNAL OF CHEMICAL PHYSICS, vol. 147, 2017, : 084105.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
J. Palma and U. Manthe, “Non-adiabatic effects in F + CHD3 reactive scattering”, JOURNAL OF CHEMICAL PHYSICS, vol. 146, 2017, : 214117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006
N. Wittenbrink and W. Eisfeld, “An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method”, JOURNAL OF CHEMICAL PHYSICS, vol. 146, 2017, : 144110.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
W. Eisfeld and A. Viel, “Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3”, JOURNAL OF CHEMICAL PHYSICS, vol. 146, 2017, : 034303.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
B. Zhao and U. Manthe, “A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering”, JOURNAL OF CHEMICAL PHYSICS, vol. 147, 2017, : 144104.
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