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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
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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
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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
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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
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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.
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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
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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
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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.
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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
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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
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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
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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.
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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.
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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.
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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.
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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)
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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)
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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)
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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.
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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.
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