Prof. Oliver Kühn

Most Recent

M. Schröter, O. Kühn
Interplay Between Non-adiabatic Dynamics and Frenkel Exciton Transfer in Molecular Aggregates: Formulation and Application to a Perylene Bismide Model
tocjpca2013a
The quantum dynamics of linear molecular aggregates in the presence of overlapping S0-S1 and S0-S2 transitions is investigated putting emphasis on the interplay between local non-adiabatic deactivation and Frenkel exciton transfer. The theoretical approach combines aspects of the linear vibronic coupling and Frenkel exciton models. Dynamics calculations are performed for the absorption spectrum and the electronic state populations of a perylene bisimde aggregate using the multiconfiguration time-dependent Hartree approach.
The Journal of Physical Chemistry A (2013); Joel Bowman Festschrift [LINK]
PDF: arXiv:1303.3464 [physics.chem-ph]

Sergey I. Bokarev, Marcus Dantz, Edlira Suljoti, Oliver Kühn, Emad F. Aziz
State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft X-ray Absorption Spectroscopy and Ab Initio Calculations
arXiv:1301.6858 [physics.chem-ph]

A. Ahmed, R. Hilal, O. Kühn, M. F. Shibl
Structure and Cooperativity of the Hydrogen Bonds in Sodium Dihydrogen Triacetate
International Journal of Quantum Chemistry (2013) [LINK]

S. Reimann, L. R. Knöpke, A. Spannenberg, A. Brückner, O. Kühn, P. Langer, U. Bentrup
Identification of Reaction Intermediates in AlCl3 Mediated Cyclocondensation Reactions by Simultaneous in situ ATR-FTIR and UV-vis Spectroscopy
Tetrahedron 69, 3338 (2013) [LINK]

Y. Yang, O. Kühn
Path Integral Approach to the Calculation of Reaction Rates for a  Reaction Coordinate Coupled to a Dual Harmonic Bath
International Journal of Quantum Chemistry 113, 306 (2013), ISTCP-VII Proceedings [LINK]
arXiv:1111.3007v1 [physics.chem-ph]