TY  - JOUR
A1  - Megow, Jörg
A1  - Röhr, Merle I. S.
A1  - Busch, Marcel
A1  - Renger, Thomas
A1  - Mitric, Roland
A1  - Kirstein, Stefan
A1  - Rabe, Jürgen P.
A1  - May, Volkhard
T1  - Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates
JF  - Physical chemistry, chemical physics : a journal of European Chemical Societies
N2  - The simulation of the optical properties of supramolecular aggregates requires the development of methods, which are able to treat a large number of coupled chromophores interacting with the environment. Since it is currently not possible to treat large systems by quantum chemistry, the Frenkel exciton model is a valuable alternative. In this work we show how the Frenkel exciton model can be extended in order to explain the excitonic spectra of a specific double-walled tubular dye aggregate explicitly taking into account dispersive energy shifts of ground and excited states due to van der Waals interaction with all surrounding molecules. The experimentally observed splitting is well explained by the site-dependent energy shift of molecules placed at the inner or outer side of the double-walled tube, respectively. Therefore we can conclude that inclusion of the site-dependent dispersive effect in the theoretical description of optical properties of nanoscaled dye aggregates is mandatory.
Y1  - 2015
U6  - https://doi.org/10.1039/c4cp05945j
SN  - 1463-9076
SN  - 1463-9084
VL  - 17
IS  - 10
SP  - 6741
EP  - 6747
PB  - Royal Society of Chemistry
CY  - Cambridge
ER  - 
TY  - GEN
A1  - Megow, Jörg
A1  - Röhr, Merle I. S.
A1  - Schmidt am Busch, Marcel
A1  - Renger, Thomas
A1  - Mitrić, Roland
A1  - Kirstein, Stefan
A1  - Rabe, Jürgen P.
A1  - May, Volkhard
T1  - Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates
N2  - The simulation of the optical properties of supramolecular aggregates requires the development of methods, which are able to treat a large number of coupled chromophores interacting with the environment. Since it is currently not possible to treat large systems by quantum chemistry, the Frenkel exciton model is a valuable alternative. In this work we show how the Frenkel exciton model can be extended in order to explain the excitonic spectra of a specific double-walled tubular dye aggregate explicitly taking into account dispersive energy shifts of ground and excited states due to van der Waals interaction with all surrounding molecules. The experimentally observed splitting is well explained by the site-dependent energy shift of molecules placed at the inner or outer side of the double-walled tube, respectively. Therefore we can conclude that inclusion of the site-dependent dispersive effect in the theoretical description of optical properties of nanoscaled dye aggregates is mandatory.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 191 
Y1  - 2015
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-79978
SP  - 6741
EP  - 6747
ER  - 
TY  - JOUR
A1  - Megow, Jörg
A1  - Röhr, Merle I. S.
A1  - Schmidt am Busch, Marcel
A1  - Renger, Thomas
A1  - Mitrić, Roland
A1  - Kirstein, Stefan
A1  - Rabe, Jürgen P.
A1  - May, Volkhard
T1  - Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates
JF  - Physical chemistry, chemical physics : PCCP ; a journal of European chemical societies
N2  - The simulation of the optical properties of supramolecular aggregates requires the development of methods, which are able to treat a large number of coupled chromophores interacting with the environment. Since it is currently not possible to treat large systems by quantum chemistry, the Frenkel exciton model is a valuable alternative. In this work we show how the Frenkel exciton model can be extended in order to explain the excitonic spectra of a specific double-walled tubular dye aggregate explicitly taking into account dispersive energy shifts of ground and excited states due to van der Waals interaction with all surrounding molecules. The experimentally observed splitting is well explained by the site-dependent energy shift of molecules placed at the inner or outer side of the double-walled tube, respectively. Therefore we can conclude that inclusion of the site-dependent dispersive effect in the theoretical description of optical properties of nanoscaled dye aggregates is mandatory.
Y1  - 2015
U6  - https://doi.org/10.1039/c4cp05945j
SN  - 1463-9084
SN  - 1463-9076
VL  - 17
IS  - 10
SP  - 6741
EP  - 6747
PB  - Royal Society of Chemistry
CY  - Cambridge
ER  - 
TY  - JOUR
A1  - Tedeschi, Concetta
A1  - Li, L.
A1  - Möhwald, Helmuth
A1  - Spitz, Christian
A1  - von Seggern, David
A1  - Menzel, Ralf
A1  - Kirstein, Stefan
T1  - Engineering of layer-by-layer coated capsules with the prospect of materials for efficient and directed electron transfer
N2  - We show a Lefschetz fixed point formula for holomorphic functions in a bounded domain D with smooth boundary in the complex plane. To introduce the Lefschetz number for a holomorphic map of D, we make use of the Bergman kernel of this domain. The Lefschetz number is proved to be the sum of the usual contributions of fixed points of the map in D and contributions of boundary fixed points, these latter being different for attracting and repulsing fixed points
Y1  - 2004
ER  -