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407 Publikationen
2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948944
PUB | DOI | WoS | PubMed | Europe PMC
Li, Jun, Zhao, Bin, Xie, Daiqian, and Guo, Hua. 2020. “Advances and New Challenges to Bimolecular Reaction Dynamics Theory”. Journal of Physical Chemistry Letters 11 (20): 8844-8860.
2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2948747
PUB | DOI | WoS | PubMed | Europe PMC
Zhao, Bin, and Manthe, Uwe. 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.
2020 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2946755
PUB | DOI | WoS | PubMed | Europe PMC
Williams, David, and Eisfeld, Wolfgang. 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.
2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2944315
PUB | DOI | WoS | PubMed | Europe PMC
Zhao, Bin, and Manthe, Uwe. 2020. “Non-adiabatic transitions in the reaction of fluorine with methane.”. The Journal of chemical physics 152 (23).
2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2940375
PUB | DOI | WoS | PubMed | Europe PMC
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.
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
PUB | DOI | WoS | PubMed | Europe PMC
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.
2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2939038
PUB | DOI | WoS | PubMed | Europe PMC
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.
2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580
PUB | DOI | WoS | PubMed | Europe PMC
Schäpers, Daniela, and Manthe, Uwe. 2019. “Vibronic coupling in the F·CH4 prereactive complex.”. The Journal of chemical physics 151 (10): 104106.
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491
PUB | DOI | WoS | PubMed | Europe PMC
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.
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
PUB | DOI | WoS | PubMed | Europe PMC
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.
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
PUB | DOI | WoS | PubMed | Europe PMC
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.
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934997
PUB | DOI | WoS
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.
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
PUB | DOI | WoS | PubMed | Europe PMC
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.
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286
PUB | DOI | WoS
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.
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
PUB | DOI | WoS
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.
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933530
PUB | DOI | WoS | PubMed | Europe PMC
Ellerbrock, Roman, and Mantheuwe, Uwe. 2018. “Natural reaction channels in H+ CHD3 H-2 + CD3”. FARADAY DISCUSSIONS 212: 217-235.
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266
PUB | DOI | WoS | PubMed | Europe PMC
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.
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057
PUB | DOI | WoS
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.