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399 Publikationen

2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006
N. Wittenbrink and W. Eisfeld, “An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method”, JOURNAL OF CHEMICAL PHYSICS, vol. 146, 2017, : 144110.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
W. Eisfeld and A. Viel, “Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3”, JOURNAL OF CHEMICAL PHYSICS, vol. 146, 2017, : 034303.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
B. Zhao and U. Manthe, “A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering”, JOURNAL OF CHEMICAL PHYSICS, vol. 147, 2017, : 144104.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730
N. Wittenbrink, et al., “A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz”, JOURNAL OF CHEMICAL PHYSICS, vol. 145, 2016, : 184108.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041
F. Venghaus and W. Eisfeld, “Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces”, JOURNAL OF CHEMICAL PHYSICS, vol. 144, 2016, : 114110.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134
D. Schaepers and U. Manthe, “Quasi -Bound States of the F center dot CH4 Complex”, JOURNAL OF PHYSICAL CHEMISTRY A, vol. 120, 2016, pp. 3186-3195.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
V. Betz, B.D. Goddard, and U. Manthe, “Wave packet dynamics in the optimal superadiabatic approximation”, JOURNAL OF CHEMICAL PHYSICS, vol. 144, 2016, : 224109.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
U. Manthe and R. Ellerbrock, “S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering”, JOURNAL OF CHEMICAL PHYSICS, vol. 144, 2016, : 204119.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904076
G.D. Frey, et al., “Catalyst deactivation through "Oxo-assembling"”, JOURNAL OF ORGANOMETALLIC CHEMISTRY, vol. 810, 2016, pp. 46-50.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043
T. Weike and W. Eisfeld, “Development of multi-mode diabatic spin-orbit models at arbitrary order”, JOURNAL OF CHEMICAL PHYSICS, vol. 144, 2016, : 104108.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
J. Qi, et al., “Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction”, JOURNAL OF CHEMICAL PHYSICS, vol. 144, 2016, : 171101.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359
R. Welsch and U. Manthe, “Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 -> H-2 + CH3 reaction on a neural network PES”, The Journal of Chemical Physics, vol. 142, 2015, : 064309.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249
J. Palma and U. Manthe, “A Quasiclassical Study of the F(P-2) + CHD3 (nu(1)=0,1) Reactive System on an Accurate Potential Energy Surface”, Journal of Physical Chemistry A, vol. 119, 2015, pp. 12209-12217.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028
R. Wodraszka and U. Manthe, “Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule”, Journal of Physical Chemistry Letters, vol. 6, 2015, pp. 4229-4232.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790
R. Welsch and U. Manthe, “Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering”, The Journal of Physical Chemistry Letters, vol. 6, 2015, pp. 338-342.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2766890
U. Manthe, “The multi-configurational time-dependent Hartree approach revisited”, The Journal of Chemical Physics, vol. 142, 2015, pp. 244109.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592
W. Eisfeld, O. Vieuxmaire, and A. Viel, “Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3”, The Journal of Chemical Physics, vol. 140, 2014.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857
U. Manthe and R. Welsch, “Correlation functions for fully or partially state-resolved reactive scattering calculations”, The Journal of Chemical Physics, vol. 140, 2014.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
R. Welsch and U. Manthe, “The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH4 -> H-2 + CH3 reaction”, The Journal of Chemical Physics, vol. 141, 2014.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2656756
T. Westermann, et al., “Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane”, Angewandte Chemie International Edition, vol. 53, 2014, pp. 1122-1126.
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