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402 Publikationen

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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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)
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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):064102
PUB | DOI | WoS | PubMed | Europe PMC
 
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)
PUB | DOI | WoS | PubMed | Europe PMC
 
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
Schlimm, A.; Loew, R.; Rusch, T.; Roehricht, F.; Strunskus, T.; Tellkamp, T.; Soennichsen, F.; Manthe, U.; Magnussen, O.; Tuczek, F.; Herges, R. (2019): Long-Distance Rate Acceleration by Bulk Gold ANGEWANDTE CHEMIE-INTERNATIONAL EDITION,58:(20): 6574-6578.
PUB | DOI | WoS | PubMed | Europe PMC
 
2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
Zhao, B.; Manthe, U. (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, W. (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,(11-12): 1495-1506.
PUB | DOI | WoS
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
Schapers, D.; Zhao, B.; Manthe, U. (2018): Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane CHEMICAL PHYSICS,509: 37-44.
PUB | DOI | WoS
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933530
Ellerbrock, R.; Mantheuwe, U. (2018): Natural reaction channels in H+ CHD3 H-2 + CD3 FARADAY DISCUSSIONS,212: 217-235.
PUB | DOI | WoS | PubMed | Europe PMC
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318
Manthe, U. (2018): Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach CHEMICAL PHYSICS,515: 279-286.
PUB | DOI | WoS
 

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