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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), p 164118.
PUB | DOI | 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.
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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., et al., 2019. Long-Distance Rate Acceleration by Bulk Gold. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 58(20), p 6574-6578.
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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), p 1495-1506.
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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, p 37-44.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2933530
Ellerbrock, R., & Mantheuwe, U., 2018. Natural reaction channels in H+ CHD3 H-2 + CD3. FARADAY DISCUSSIONS, 212, p 217-235.
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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, p 279-286.
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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), p 17029-17037.
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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): 7.
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2018 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917286
Pieper, J., 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), p 153–187.
PUB | DOI | WoS
 
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.
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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, p 81-90.
PUB | DOI | WoS
 
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): 084105.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917175
Ellerbrock, R., & Manthe, U., 2017. Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 -> H-2 + CD3. JOURNAL OF CHEMICAL PHYSICS, 147(24): 4.
PUB | DOI | WoS | PubMed | Europe PMC
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2916140
Schoeller, W., 2017. 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), p 895-901.
PUB | DOI | WoS
 
2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910348
Manthe, U., & Weike, T., 2017. On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions. JOURNAL OF CHEMICAL PHYSICS, 146(6): 064117.
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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): 084103.
PUB | DOI | WoS | PubMed | Europe PMC
 

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