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403 Publikationen

2020 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2940375
The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation.
Weike, Thomas, 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). , 2020
PUB | DOI | PubMed | Europe PMC
 
2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2939038
Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3.
Williams, David, Diabatic neural network potentials for accurate vibronic quantum dynamics-The test case of planar NO3.. The Journal of chemical physics 151 (16). , 2019
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2019 | Zeitschriftenaufsatz | E-Veröff. vor dem Druck | PUB-ID: 2937580
Vibronic coupling in the F·CH4 prereactive complex.
Schäpers, Daniela, Vibronic coupling in the F·CH4 prereactive complex.. The Journal of chemical physics 151 (10). , 2019
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
Vibronically and spin-orbit coupled diabatic potentials for X(P) + CH4 HX + CH3 reactions: General theory and application for X(P) = F(2P).
Lenzen, Tim, 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). , 2019
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936491
Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 HX + CH3 reactions: Neural network potentials for X = Cl.
Lenzen, Tim, 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). , 2019
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2936342
Long-Distance Rate Acceleration by Bulk Gold
Schlimm, Alexander, Long-Distance Rate Acceleration by Bulk Gold. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 58 (20). , 2019
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2935644
Counter-propagating wave packets in the quantum transition state approach to reactive scattering.
Zhao, Bin, Counter-propagating wave packets in the quantum transition state approach to reactive scattering.. The Journal of chemical physics 150 (18). , 2019
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934997
The Niecke Biradicals and Their Congeners - The Journey from Stable Biradicaloids to Their Utilization for the Design of Nonlinear Optical Properties
Schoeller, Wolfgang, 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). , 2019
PUB | DOI | WoS
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane
Schapers, Daniela, Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane. CHEMICAL PHYSICS 509 (). , 2018
PUB | DOI | WoS
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933530
Natural reaction channels in H+ CHD3 H-2 + CD3
Ellerbrock, Roman, Natural reaction channels in H+ CHD3 H-2 + CD3. FARADAY DISCUSSIONS 212 (). , 2018
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