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407 Publikationen

2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948944
Li J, Zhao B, Xie D, Guo H. Advances and New Challenges to Bimolecular Reaction Dynamics Theory. Journal of Physical Chemistry Letters. 2020;11(20):8844-8860.
PUB | DOI | WoS | PubMed | Europe PMC
 
2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948747
Zhao B, Manthe U. Eight-Dimensional Wave Packet Dynamics Within the Quantum Transition-State Framework: State-to-State Reactive Scattering for H2 + CH3 ⇆ H + CH4. The journal of physical chemistry A. 2020;124(45):9400–9412.
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2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2946755
Williams D, Eisfeld W. Complete Nuclear Permutation Inversion Invariant Artificial Neural Network (CNPI-ANN) Diabatization for the Accurate Treatment of Vibronic Coupling Problems. Journal of Physical Chemistry A. 2020;124(37):7608-7621.
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2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2944315
Zhao B, Manthe U. Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of chemical physics. 2020;152(23).
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2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2940375
Weike T, Manthe U. The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation. The Journal of chemical physics. 2020;152(3): 34101.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
Lenzen T, Manthe U. 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(6): 64102.
PUB | DOI | WoS | PubMed | Europe PMC
 
2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2939038
Williams D, Viel A, Eisfeld W. Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3. The Journal of chemical physics. 2019;151(16): 164118.
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2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580
Schäpers D, Manthe U. Vibronic coupling in the F·CH4 prereactive complex. The Journal of chemical physics. 2019;151(10): 104106.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491
Lenzen T, Eisfeld W, Manthe U. 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(24): 244115.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
Schlimm A, Loew R, Rusch T, et al. Long-Distance Rate Acceleration by Bulk Gold. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 2019;58(20):6574-6578.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
Zhao B, Manthe U. Counter-propagating wave packets in the quantum transition state approach to reactive scattering. The Journal of chemical physics. 2019;150(18): 184103.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934997
Schoeller W. 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;2019(11-12):1495-1506.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
Ellerbrock R, Manthe U. Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations. JOURNAL OF CHEMICAL PHYSICS. 2018;148(22): 224303.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286
Pieper J, Schmitt S, Hemken C, 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(2):153–187.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
Schapers D, Zhao B, Manthe U. 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
Ellerbrock R, Mantheuwe U. Natural reaction channels in H+ CHD3 H-2 + CD3. FARADAY DISCUSSIONS. 2018;212:217-235.
PUB | DOI | WoS | PubMed | Europe PMC
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318
Manthe U. 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
Zhao B, Manthe U, Guo H. Fermi resonance controlled product branching in the H plus HOD reaction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2018;20(25):17029-17037.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057
Wittenbrink N, Eisfeld W. 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(9): 12.
PUB | DOI | WoS
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921233
Viel A, Eisfeld W. NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited. CHEMICAL PHYSICS. 2018;509:81-90.
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