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396 Publikationen

2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
Lenzen, Tim, and Manthe, Uwe. 2019. “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 150 (6): 064102.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933530
Ellerbrock, Roman, and Mantheuwe, Uwe. 2018. “Natural reaction channels in H+ CHD3 H-2 + CD3”. FARADAY DISCUSSIONS 212: 217-235.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318
Manthe, Uwe. 2018. “Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach”. CHEMICAL PHYSICS 515: 279-286.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266
Zhao, Bin, Manthe, Uwe, and Guo, Hua. 2018. “Fermi resonance controlled product branching in the H plus HOD reaction”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20 (25): 17029-17037.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
Schapers, Daniela, Zhao, Bin, and Manthe, Uwe. 2018. “Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane”. CHEMICAL PHYSICS 509: 37-44.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
Ellerbrock, Roman, and Manthe, Uwe. 2018. “Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations”. JOURNAL OF CHEMICAL PHYSICS 148 (22): 7.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286
Pieper, Julia, Schmitt, Steffen, Hemken, Christian, Davies, Emma, Wullenkord, Julia, Brockhinke, Andreas, Krüger, Julia, et al. 2018. “Isomer identification in flames with double-imaging photoelectron/photoion coincidence spectroscopy (i²PEPICO) using measured and calculated reference photoelectron spectra”. Zeitschrift für Physikalische Chemie 232 (2): 153–187.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057
Wittenbrink, Nils, and Eisfeld, Wolfgang. 2018. “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 148 (9): 12.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921233
Viel, Alexandra, and Eisfeld, Wolfgang. 2018. “NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited”. CHEMICAL PHYSICS 509: 81-90.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
Ellerbrock, Roman, and Manthe, Uwe. 2017. “Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3”. JOURNAL OF CHEMICAL PHYSICS 147 (24): 4.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2916140
Schoeller, Wolfgang. 2017. “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 72 (11): 895-901.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
Manthe, Uwe, and Weike, Thomas. 2017. “On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions”. JOURNAL OF CHEMICAL PHYSICS 146 (6): 064117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
Mondelo-Martell, Manel, Huarte-Larranaga, Fermin, and Manthe, Uwe. 2017. “Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling”. JOURNAL OF CHEMICAL PHYSICS 147 (8): 084103.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
Manthe, Uwe. 2017. “Wavepacket dynamics and the multi-configurational time-dependent Hartree approach”. JOURNAL OF PHYSICS-CONDENSED MATTER 29 (25): 253001.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377
Ellerbrock, Roman, and Manthe, Uwe. 2017. “H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces”. CHEMICAL PHYSICS 482: 106-112.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
Lenzen, Tim, and Manthe, Uwe. 2017. “Neural network based coupled diabatic potential energy surfaces for reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 147 (8): 084105.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
Palma, Juliana, and Manthe, Uwe. 2017. “Non-adiabatic effects in F + CHD3 reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 146 (21): 214117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006
Wittenbrink, Nils, and Eisfeld, Wolfgang. 2017. “An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method”. JOURNAL OF CHEMICAL PHYSICS 146 (14): 144110.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
Eisfeld, Wolfgang, and Viel, Alexandra. 2017. “Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3”. JOURNAL OF CHEMICAL PHYSICS 146 (3): 034303.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
Zhao, Bin, and Manthe, Uwe. 2017. “A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 147 (14): 144104.
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