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396 Publikationen

2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
Lenzen, T.; Manthe, U. (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, R.; Mantheuwe, U. (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, U. (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, B.; Manthe, U.; Guo, H. (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, D.; Zhao, B.; Manthe, U. (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, R.; Manthe, U. (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, J.; Schmitt, S.; Hemken, C.; Davies, E.; Wullenkord, J.; Brockhinke, A.; Krüger, J.; Garcia, G. A.; Nahon, L.; Lucassen, A.; Eisfeld, W.; Kohse-Höinghaus, K. (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, N.; Eisfeld, W. (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, A.; Eisfeld, W. (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, R.; Manthe, U. (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, W. (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, U.; Weike, T. (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, M.; Huarte-Larranaga, F.; Manthe, U. (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, U. (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, R.; Manthe, U. (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, T.; Manthe, U. (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, J.; Manthe, U. (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, N.; Eisfeld, W. (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, W.; Viel, A. (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, B.; Manthe, U. (2017): A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering JOURNAL OF CHEMICAL PHYSICS,147:(14):144104
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