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401 Publikationen

2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580
D. Schäpers, and U. Manthe, “Vibronic coupling in the F·CH4 prereactive complex.”, The Journal of chemical physics, 2019, 151.
PUB | DOI | WoS | PubMed | Europe PMC
 
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, 2019, 150, : 064102.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491
T. Lenzen, W. Eisfeld, and U. Manthe, “Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl.”, The Journal of chemical physics, 2019, 150.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
A. Schlimm, R. Loew, T. Rusch, F. Roehricht, T. Strunskus, T. Tellkamp, F. Soennichsen, U. Manthe, O. Magnussen, F. Tuczek, et al., “Long-Distance Rate Acceleration by Bulk Gold”, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2019, 58, 6574-6578.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
B. Zhao, and U. Manthe, “Counter-propagating wave packets in the quantum transition state approach to reactive scattering.”, The Journal of chemical physics, 2019, 150, : 184103.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934997
W. Schoeller, “The Niecke Biradicals and Their Congeners - The Journey from Stable Biradicaloids to Their Utilization for the Design of Nonlinear Optical Properties”, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2019, 1495-1506.
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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, 2018, 509, 37-44.
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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, 2018, 212, 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, 2018, 515, 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, 2018, 20, 17029-17037.
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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, 2018, 148, : 7.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286
J. Pieper, S. Schmitt, C. Hemken, E. Davies, J. Wullenkord, A. Brockhinke, J. Krüger, G. A. Garcia, L. Nahon, A. Lucassen, 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, 2018, 232, 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, 2018, 148, : 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, 2018, 509, 81-90.
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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, 2017, 147, : 084105.
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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, 2017, 147, : 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, 2017, 72, 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, 2017, 146, : 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, 2017, 147, : 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, 2017, 29, : 253001.
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