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404 Publikationen

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).
PUB | DOI | WoS | PubMed | Europe PMC
 
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.
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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): 104106.
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): 244115.
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.
PUB | DOI | WoS | PubMed | Europe PMC
 
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 2019(11-12): 1495-1506.
PUB | DOI | WoS
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
Ellerbrock R, Manthe U (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.
PUB | DOI | WoS | PubMed | Europe PMC
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286
Pieper J, Schmitt S, Hemken C, Davies E, Wullenkord J, Brockhinke A, Krüger J, Garcia GA, Nahon L, Lucassen A, Eisfeld W, Kohse-Höinghaus K (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.
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
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266
Zhao B, Manthe U, Guo H (2018)
Fermi resonance controlled product branching in the H plus HOD reaction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20(25): 17029-17037.
PUB | DOI | WoS | PubMed | Europe PMC
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057
Wittenbrink N, Eisfeld W (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.
PUB | DOI | WoS
 
2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921233
Viel A, Eisfeld W (2018)
NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited.
CHEMICAL PHYSICS 509: 81-90.
PUB | DOI | WoS
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
Manthe U (2017)
Wavepacket dynamics and the multi-configurational time-dependent Hartree approach.
JOURNAL OF PHYSICS-CONDENSED MATTER 29(25): 253001.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
Lenzen T, Manthe U (2017)
Neural network based coupled diabatic potential energy surfaces for reactive scattering.
Journal of Chemical Physics 147(8): 84105.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
Mondelo-Martell M, Huarte-Larranaga F, Manthe U (2017)
Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling.
JOURNAL OF CHEMICAL PHYSICS 147(8): 84103.
PUB | DOI | WoS | PubMed | Europe PMC
 

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