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384 Publications

2015 | Journal Article | PUB-ID: 2723790
Loss of Memory in H + CH4 -> H-2 + CH3 State-to-State Reactive Scattering
Welsch R, Manthe U (2015)
The Journal of Physical Chemistry Letters 6(3): 338-342.
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Journal Article | PUB-ID: 2710542 PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Journal Article | PUB-ID: 2699783
Solid-state and Calculated Electronic Structure of 4-Acetylpyrazole
Frey GD, Schoeller W, Herdtweck E (2014)
Zeitschrift für Naturforschung B 69(7): 839-843.
PUB | DOI | WoS
 
2014 | Journal Article | PUB-ID: 2697400 PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Journal Article | PUB-ID: 2690592
Full-dimensional diabatic potential energy surfaces including dissociation: The E-2 '' state of NO3
Eisfeld W, Vieuxmaire O, Viel A (2014)
The Journal of Chemical Physics 140(22).
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Journal Article | PUB-ID: 2690857
Correlation functions for fully or partially state-resolved reactive scattering calculations
Manthe U, Welsch R (2014)
The Journal of Chemical Physics 140(24).
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Journal Article | PUB-ID: 2681734
White Phosphorus Degradation with a NacNac Aluminum Carbene Analogue: The Biradical Reaction Mechanism
Schoeller W, Frey GD (2014)
Inorganic Chemistry 53(10): 4840-4846.
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Journal Article | PUB-ID: 2671330
On the Stability of Perfluoroalkyl-Substituted Singlet Carbenes: A Coupled-Cluster Quantum Chemical Study
Rozhenko AB, Schoeller W, Leszczynski J (2014)
The Journal of Physical Chemistry A 118(8): 1479-1488.
PUB | DOI | WoS | PubMed | Europe PMC
 
2014 | Journal Article | PUB-ID: 2656756
Resonances in the Entrance Channel of the Elementary Chemical Reaction of Fluorine and Methane
Westermann T, Kim JB, Weichman ML, Hock C, Yacovitch TI, Palma J, Neumark DM, Manthe U (2014)
Angewandte Chemie International Edition 53(4): 1122-1126.
PUB | DOI | WoS | PubMed | Europe PMC
 
2013 | Journal Article | PUB-ID: 2636062
Iterative Diagonalization in the Multiconfigurational Time-Dependent Hartree Approach: Ro-vibrational Eigenstates
Wodraszka R, Manthe U (2013)
The Journal Of Physical Chemistry A 117(32): 7246-7255.
PUB | DOI | WoS | PubMed | Europe PMC
 
2013 | Journal Article | PUB-ID: 2622286 PUB | DOI | WoS | PubMed | Europe PMC
 
2013 | Journal Article | PUB-ID: 2636066
Toward Spin-Orbit Coupled Diabatic Potential Energy Surfaces for Methyl Iodide Using Effective Relativistic Coupling by Asymptotic Representation
Wittenbrink N, Ndome H, Eisfeld W (2013)
The Journal Of Physical Chemistry A 117(32): 7408-7420.
PUB | DOI | WoS | PubMed | Europe PMC
 
2013 | Journal Article | PUB-ID: 2625570
On the acceptor properties of a Al-Nacnac carbene analogue, a density functional investigation
Schoeller W, Frey GD (2013)
Journal Of Organometallic Chemistry 744: 172-177.
PUB | DOI | WoS
 
2013 | Journal Article | PUB-ID: 2622296
Static electric dipole polarizabilities for isoelectronic sequences. II. Open-shell S states
Koch V, Andrae D (2013)
The European Physical Journal D 67(7).
PUB | DOI | WoS
 
2013 | Journal Article | PUB-ID: 2607293 PUB | DOI | WoS | PubMed | Europe PMC
 
2013 | Journal Article | PUB-ID: 2560202
Anion-pi interactions in adducts of anionic guests with octahydroxy-pyridine[4]arene: theoretical and experimental elucidation
Rozhenko AB, Schoeller W, Letzel MC, Decker B, Mattay J (2013)
New Journal Of Chemistry 37(2): 356-365.
PUB | DOI | WoS
 
2012 | Journal Article | PUB-ID: 2509952
First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy
Westermann T, Manthe U (2012)
The Journal of Chemical Physics 136(20): 204116.
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Journal Article | PUB-ID: 2536261 PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Journal Article | PUB-ID: 2553307
Decoherence induced by conical intersections: Complexity constrained quantum dynamics of photoexcited pyrazine
Westermann T, Manthe U (2012)
The Journal Of Chemical Physics 137(22): 22A509.
PUB | DOI | WoS | PubMed | Europe PMC
 
2012 | Journal Article | PUB-ID: 2553291 PUB | DOI | WoS | PubMed | Europe PMC
 

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