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407 Publikationen

2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948944
Li, J., Zhao, B., Xie, D., & Guo, H. (2020). Advances and New Challenges to Bimolecular Reaction Dynamics Theory. Journal of Physical Chemistry Letters, 11(20), 8844-8860. doi:10.1021/acs.jpclett.0c02501
PUB | DOI | WoS | PubMed | Europe PMC
 
2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948747
Zhao, B., & Manthe, U. (2020). 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, 124(45), 9400–9412. doi:10.1021/acs.jpca.0c08461
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2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2946755
Williams, D., & Eisfeld, W. (2020). Complete Nuclear Permutation Inversion Invariant Artificial Neural Network (CNPI-ANN) Diabatization for the Accurate Treatment of Vibronic Coupling Problems. Journal of Physical Chemistry A, 124(37), 7608-7621. doi:10.1021/acs.jpca.0c05991
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2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2944315
Zhao, B., & Manthe, U. (2020). Non-adiabatic transitions in the reaction of fluorine with methane. The Journal of chemical physics, 152(23). doi:10.1063/5.0013852
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2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2940375
Weike, T., & Manthe, U. (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. doi:10.1063/1.5140984
PUB | DOI | WoS | PubMed | Europe PMC
 
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), 64102. doi:10.1063/1.5063907
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2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2939038
Williams, D., Viel, A., & Eisfeld, W. (2019). Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3. The Journal of chemical physics, 151(16), 164118. doi:10.1063/1.5125851
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2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580
Schäpers, D., & Manthe, U. (2019). Vibronic coupling in the F·CH4 prereactive complex. The Journal of chemical physics, 151(10), 104106. doi:10.1063/1.5110246
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491
Lenzen, T., Eisfeld, W., & Manthe, U. (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. doi:10.1063/1.5109877
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
Schlimm, A., Loew, R., Rusch, T., Roehricht, F., Strunskus, T., Tellkamp, T., Soennichsen, F., et al. (2019). Long-Distance Rate Acceleration by Bulk Gold. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 58(20), 6574-6578. doi:10.1002/anie.201814342
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