TY  - INPR
A1  - Petersen, Jens
A1  - Lindner, Joachim O.
A1  - Mitric, Roland
T1  - Ultrafast Photodynamics of Glucose
T2  - Journal of Physical Chemistry B
N2  - We have investigated the photodynamics of \(\beta\)-D-glucose employing our field-induced surface hopping method (FISH), which allows us to simulate the coupled electron-nuclear dynamics, including explicitly nonadiabatic effects and light-induced excitation. Our results reveal that from the initially populated S\(_{1}\) and S\(_{2}\) states, glucose returns nonradiatively to the ground state within about 200 fs. This takes place mainly via conical intersections (CIs) whose geometries
in most cases involve the elongation of a single O-H bond, while in some instances ring-opening due to dissociation of a C-O bond is observed. Experimentally, excitation to a distinct excited electronic state is improbable due to the presence of a dense manifold of states bearing similar oscillator strengths. Our FISH simulations explicitly including a UV laser pulse of 6.43 eV photon energy reveals that after initial excitation the population is almost equally spread over several close-lying electronic states. This is followed by a fast nonradiative decay on the time scale of 100-200 fs, with the final return to the ground state proceeding via the S\(_{1}\) state through the same types of CIs as observed in the field-free simulations.
KW  - photodynamics
KW  - nonadiabatic dynamics
KW  - conical intersections
KW  - carbohydrates
Y1  - 2018
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-159155
N1  - This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in Journal of Physical Chemistry, copyright © American Chemical Society after peer review. To access the final edited and published work see doi:10.1021/acs.jpcb.7b08602
ER  - 
TY  - JOUR
A1  - Lisinetskaya, Polina
A1  - Braun, Christian
A1  - Proch, Sebastian
A1  - Kim, Young Dok
A1  - Ganteför, Gerd
A1  - Mitrić, Roland
T1  - Excited state nonadiabatic dynamics of bare and hydrated anionic gold clusters Au\(^−_3\)[H\(_2\)O]\(_n\) (n=0-2)
JF  - Physical Chemistry Chemical Physics
N2  - We present a joint theoretical and experimental study of excited state dynamics in pure and hydrated anionic gold clusters Au\(^-_3\)[H\(_2\)O]\(_n\) (n = 0-2). We employ mixed quantum-classical dynamics combined with femtosecond time-resolved photoelectron spectroscopy in order to investigate the influence of hydration on excited state lifetimes and photo-dissociation dynamics. A gradual decrease of the excited state lifetime with the number of adsorbed water molecules as well as gold cluster fragmentation quenching by two or more water molecules are observed both in experiment and in simulations. Non-radiative relaxation and dissociation in excited states are found to be responsible for the excited state population depletion. Time constants of these two processes strongly depend on the number of water molecules leading to the possibility to modulate excited state dynamics and fragmentation of the anionic cluster by adsorption of water molecules.
KW  - nonadiabatic dynamics
KW  - metal cluster
KW  - time-resolved photoelectron spectroscopy
Y1  - 2016
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:bvb:20-opus-159176
UR  - https://doi.org/10.1039/C5CP04297F
SN  - 1463-9076
N1  - Accepted version
VL  - 18
IS  - 9
ER  -