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403 Publikationen

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 JB, Weichman ML, Hock C, Yacovitch TI, Palma J, Neumark DM, 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 GD (2014)
White Phosphorus Degradation with a NacNac Aluminum Carbene Analogue: The Biradical Reaction Mechanism.
Inorganic Chemistry 53(10): 4840-4846.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2699783
Frey GD, Schoeller W, Herdtweck E (2014)
Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole.
Zeitschrift für Naturforschung B 69(7): 839-843.
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2697400
Welsch R, Manthe U (2014)
Communication: Ro-vibrational control of chemical reactivity in H+CH4 -> H-2+CH3 : Full-dimensional quantum dynamics calculations and a sudden model.
The Journal of Chemical Physics 141(5).
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2014 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2671330
Rozhenko AB, Schoeller W, Leszczynski J (2014)
On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study.
The Journal of Physical Chemistry A 118(8): 1479-1488.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2560202
Rozhenko AB, Schoeller W, Letzel MC, Decker B, Mattay J (2013)
Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation.
New Journal Of Chemistry 37(2): 356-365.
PUB | DOI | WoS
 
2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2625570
Schoeller W, Frey GD (2013)
On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation.
Journal Of Organometallic Chemistry 744: 172-177.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2607293
Welsch R, Manthe U (2013)
Fast Shepard interpolation on graphics processing units: Potential energy surfaces and dynamics for H+CH4 -> H-2+CH3.
The Journal of Chemical Physics 138(16): 164118.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622296
Koch V, Andrae D (2013)
Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states.
The European Physical Journal D 67(7).
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636062
Wodraszka R, Manthe U (2013)
Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates.
The Journal Of Physical Chemistry A 117(32): 7246-7255.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2622286
Westermann T, Eisfeld W, Manthe U (2013)
Coupled potential energy surface for the F(P-2) + CH4 -> HF + CH3 entrance channel and quantum dynamics of the CH4 center dot F- photodetachment.
The Journal of Chemical Physics 139(1): 014309.
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2013 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2636066
Wittenbrink N, Ndome H, Eisfeld W (2013)
Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation.
The Journal Of Physical Chemistry A 117(32): 7408-7420.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553307
Westermann T, Manthe U (2012)
Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine.
The Journal Of Chemical Physics 137(22): 22A509.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2548457
Wodraszka R, Palma J, Manthe U (2012)
Vibrational Dynamics of the CH4 center dot F(-)Complex.
The Journal Of Physical Chemistry A 116(46): 11249-11259.
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2553291
Welsch R, Manthe U (2012)
Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 -> H-2 + CH3 rate constants for different potentials.
The Journal Of Chemical Physics 137(24): 244106.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2530527
Palma J, Manthe U (2012)
A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH4-.
The Journal of Chemical Physics 137(4): 044306.
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2012 | Zeitschriftenaufsatz | Veröffentlicht | PUB-ID: 2509952
Westermann T, Manthe U (2012)
First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy.
The Journal of Chemical Physics 136(20): 204116.
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