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400 Publikationen

2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2912681
Palma, Juliana, and Manthe, Uwe. 2017. “Non-adiabatic effects in F + CHD3 reactive scattering”. JOURNAL OF CHEMICAL PHYSICS 146 (21): 214117.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2911006
Wittenbrink, Nils, and Eisfeld, Wolfgang. 2017. “An improved spin-orbit coupling model for use within the effective relativistic coupling by asymptotic representation (ERCAR) method”. JOURNAL OF CHEMICAL PHYSICS 146 (14): 144110.
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2017 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2910375
Eisfeld, Wolfgang, and Viel, Alexandra. 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, Bin, and Manthe, Uwe. 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, Nils, Venghaus, Florian, Williams, David, and Eisfeld, Wolfgang. 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, Florian, and Eisfeld, Wolfgang. 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, Daniela, and Manthe, Uwe. 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., and Manthe, Uwe. 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, Uwe, and Ellerbrock, Roman. 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, Guido D., Schoeller, Wolfgang, Herdtweck, Eberhardt, and Herrmann, Wolfgang 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, Thomas, and Eisfeld, Wolfgang. 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, Ji, Song, Hongwei, Yang, Minghui, Palma, Juliana, Manthe, Uwe, and Guo, Hua. 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, Ralph, and Manthe, Uwe. 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, Juliana, and Manthe, Uwe. 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, Robert, and Manthe, Uwe. 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, Ralph, and Manthe, Uwe. 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, Uwe. 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, Wolfgang, Vieuxmaire, Olivier, and Viel, Alexandra. 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, Uwe, and Welsch, Ralph. 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, Ralph, and Manthe, Uwe. 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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