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399 Publikationen

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