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404 Publikationen

2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2944315
Zhao, Bin, and Manthe, Uwe. 2020. “Non-adiabatic transitions in the reaction of fluorine with methane.”. The Journal of chemical physics 152 (23).
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2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2940375
Weike, Thomas, and Manthe, Uwe. 2020. “The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation.”. The Journal of chemical physics 152 (3): 34101.
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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): 64102.
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2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2939038
Williams, David, Viel, Alexandra, and Eisfeld, Wolfgang. 2019. “Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3.”. The Journal of chemical physics 151 (16): 164118.
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2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580
Schäpers, Daniela, and Manthe, Uwe. 2019. “Vibronic coupling in the F·CH4 prereactive complex.”. The Journal of chemical physics 151 (10): 104106.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491
Lenzen, Tim, Eisfeld, Wolfgang, and Manthe, Uwe. 2019. “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 150 (24): 244115.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
Schlimm, Alexander, Loew, Roland, Rusch, Talina, Roehricht, Fynn, Strunskus, Thomas, Tellkamp, Tobias, Soennichsen, Frank, et al. 2019. “Long-Distance Rate Acceleration by Bulk Gold”. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 58 (20): 6574-6578.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
Zhao, Bin, and Manthe, Uwe. 2019. “Counter-propagating wave packets in the quantum transition state approach to reactive scattering.”. The Journal of chemical physics 150 (18): 184103.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934997
Schoeller, Wolfgang. 2019. “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 (11-12): 1495-1506.
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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): 224303.
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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: 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: 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: 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: 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: 2914103
Lenzen, Tim, and Manthe, Uwe. 2017. “Neural network based coupled diabatic potential energy surfaces for reactive scattering”. Journal of Chemical Physics 147 (8): 84105.
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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): 84103.
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