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397 Publikationen

2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934997
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): 1495-1506.
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2019 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2934058
Lenzen, Tim, and Manthe, Uwe. “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): 064102.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933530
Ellerbrock, Roman, and Mantheuwe, Uwe. “Natural reaction channels in H+ CHD3 H-2 + CD3”. FARADAY DISCUSSIONS 212 (2018): 217-235.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933318
Manthe, Uwe. “Optimized unoccupied single-particle functions in the (multi-layer) multi-configurational time-dependent Hartree approach”. CHEMICAL PHYSICS 515 (2018): 279-286.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2930266
Zhao, Bin, Manthe, Uwe, and Guo, Hua. “Fermi resonance controlled product branching in the H plus HOD reaction”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.25 (2018): 17029-17037.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921232
Schapers, Daniela, Zhao, Bin, and Manthe, Uwe. “Coordinate systems and kinetic energy operators for multi-configurational time-dependent Hartree calculations studying reactions of methane”. CHEMICAL PHYSICS 509 (2018): 37-44.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921234
Ellerbrock, Roman, and Manthe, Uwe. “Full-dimensional quantum dynamics calculations for H+CHD3 -> H-2 + CD3: The effect of multiple vibrational excitations”. JOURNAL OF CHEMICAL PHYSICS 148.22 (2018): 7.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286
Pieper, Julia, Schmitt, Steffen, Hemken, Christian, Davies, Emma, Wullenkord, Julia, Brockhinke, Andreas, Krüger, Julia, Garcia, Gustavo A., Nahon, Laurent, Lucassen, Arnas, Eisfeld, Wolfgang, and Kohse-Höinghaus, Katharina. “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 (2018): 153–187.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2919057
Wittenbrink, Nils, and Eisfeld, Wolfgang. “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 (2018): 12.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2921233
Viel, Alexandra, and Eisfeld, Wolfgang. “NO3 full-dimensional potential energy surfaces and ground state vibrational levels revisited”. CHEMICAL PHYSICS 509 (2018): 81-90.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
Ellerbrock, Roman, and Manthe, Uwe. “Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3”. JOURNAL OF CHEMICAL PHYSICS 147.24 (2017): 4.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2916140
Schoeller, Wolfgang. “On the structure of the P-iodo-, bromo- and chloro-bis(imino)phosphoranes: A DFT study”. ZEITSCHRIFT FUER NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES 72.11 (2017): 895-901.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
Manthe, Uwe, and Weike, Thomas. “On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions”. JOURNAL OF CHEMICAL PHYSICS 146.6 (2017): 064117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914104
Mondelo-Martell, Manel, Huarte-Larranaga, Fermin, and Manthe, Uwe. “Quantum dynamics of H-2 in a carbon nanotube: Separation of time scales and resonance enhanced tunneling”. JOURNAL OF CHEMICAL PHYSICS 147.8 (2017): 084103.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912335
Manthe, Uwe. “Wavepacket dynamics and the multi-configurational time-dependent Hartree approach”. JOURNAL OF PHYSICS-CONDENSED MATTER 29.25 (2017): 253001.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910377
Ellerbrock, Roman, and Manthe, Uwe. “H+CH4 -> H-2 + CH3 initial state-selected reaction probabilities on different potential energy surfaces”. CHEMICAL PHYSICS 482 (2017): 106-112.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2914103
Lenzen, Tim, and Manthe, Uwe. “Neural network based coupled diabatic potential energy surfaces for reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 147.8 (2017): 084105.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
Palma, Juliana, and Manthe, Uwe. “Non-adiabatic effects in F + CHD3 reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 146.21 (2017): 214117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006
Wittenbrink, Nils, and Eisfeld, Wolfgang. “An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method”. JOURNAL OF CHEMICAL PHYSICS 146.14 (2017): 144110.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
Eisfeld, Wolfgang, and Viel, Alexandra. “Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3”. JOURNAL OF CHEMICAL PHYSICS 146.3 (2017): 034303.
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