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398 Publikationen

2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
Eisfeld, W. & Viel, A. (2017). Vibronic eigenstates and the geometric phase effect in the E-2 '' state of NO3. JOURNAL OF CHEMICAL PHYSICS, 146(3): 034303. Amer Inst Physics. doi:10.1063/1.4973983.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2915003
Zhao, B. & Manthe, U. (2017). A transition-state based rotational sudden (TSRS) approximation for polyatomic reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 147(14): 144104. Amer Inst Physics. doi:10.1063/1.5003226.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2907730
Wittenbrink, N., Venghaus, F., Williams, D. & 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(18): 184108. Amer Inst Physics. doi:10.1063/1.4967258.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903041
Venghaus, F. & Eisfeld, W. (2016). Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS, 144(11): 114110. Amer Inst Physics. doi:10.1063/1.4943869.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2917134
Schaepers, D. & Manthe, U. (2016). Quasi -Bound States of the F center dot CH4 Complex. JOURNAL OF PHYSICAL CHEMISTRY A, 120(19), 3186-3195. Amer Chemical Soc. doi:10.1021/acs.jpca.5b11694.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2905130
Betz, V., Goddard, B.D. & Manthe, U. (2016). Wave packet dynamics in the optimal superadiabatic approximation. JOURNAL OF CHEMICAL PHYSICS, 144(22): 224109. Amer Inst Physics. doi:10.1063/1.4953577.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904699
Manthe, U. & Ellerbrock, R. (2016). S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering. JOURNAL OF CHEMICAL PHYSICS, 144(20): 204119. Amer Inst Physics. doi:10.1063/1.4952478.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904076
Frey, G.D., Schoeller, W., Herdtweck, E. & Herrmann, W.A. (2016). Catalyst deactivation through "Oxo-assembling". JOURNAL OF ORGANOMETALLIC CHEMISTRY, 810, 46-50. Elsevier Science SA. doi:10.1016/j.jorganchem.2016.03.011.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2903043
Weike, T. & Eisfeld, W. (2016). Development of multi-mode diabatic spin-orbit models at arbitrary order. JOURNAL OF CHEMICAL PHYSICS, 144(10): 104108. Amer Inst Physics. doi:10.1063/1.4943116.
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2016 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2904700
Qi, J., Song, H., Yang, M., Palma, J., Manthe, U. & Guo, H. (2016). Communication: Mode specific quantum dynamics of the F + CHD3 -> HF + CD3 reaction. JOURNAL OF CHEMICAL PHYSICS, 144(17): 171101. Amer Inst Physics. doi:10.1063/1.4948547.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2728359
Welsch, R. & 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(6): 064309. American Institute Of Physics. doi:10.1063/1.4906825.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901249
Palma, J. & 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(50), 12209-12217. Amer Chemical Soc. doi:10.1021/acs.jpca.5b06184.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2901028
Wodraszka, R. & Manthe, U. (2015). Ch5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule. Journal of Physical Chemistry Letters, 6(21), 4229-4232. Amer Chemical Soc. doi:10.1021/acs.jpclett.5b01869.
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2015 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2723790
Welsch, R. & Manthe, U. (2015). Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering. The Journal of Physical Chemistry Letters, 6(3), 338-342. American Chemical Society. doi:10.1021/jz502525p.
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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(24), 244109. American Institute Of Physics. doi:10.1063/1.4922889.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690592
Eisfeld, W., Vieuxmaire, O. & Viel, A. (2014). Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3. The Journal of Chemical Physics, 140(22). AIP Publishing. doi:10.1063/1.4879655.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2690857
Manthe, U. & Welsch, R. (2014). Correlation functions for fully or partially state-resolved reactive scattering calculations. The Journal of Chemical Physics, 140(24). AIP Publishing. doi:10.1063/1.4884716.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2710542
Welsch, R. & 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(17). AIP Publishing. doi:10.1063/1.4900735.
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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. & Manthe, U. (2014). Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane. Angewandte Chemie International Edition, 53(4), 1122-1126. Wiley-Blackwell. doi:10.1002/anie.201307822.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2681734
Schoeller, W. & Frey, G.D. (2014). White Phosphorus Degradation with a NacNac Aluminum Carbene Analogue: The Biradical Reaction Mechanism. Inorganic Chemistry, 53(10), 4840-4846. American Chemical Society (ACS). doi:10.1021/ic402649b.
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