Quantum dynamical simulations of intra-chain exciton diffusion in an oligo (para-phenylene vinylene) chain at finite temperature

2020 ◽  
Vol 153 (18) ◽  
pp. 184107
Author(s):  
Francesco Di Maiolo ◽  
Dominik Brey ◽  
Robert Binder ◽  
Irene Burghardt
Keyword(s):  
Finite Temperature ◽  
Phenylene Vinylene ◽  
Exciton Diffusion ◽  
Quantum Dynamical ◽  
Dynamical Simulations

First-principles quantum simulations of exciton diffusion on a minimal oligothiophene chain at finite temperature

2020 ◽  
Vol 221 ◽  
pp. 406-427 ◽  
Author(s):  
Robert Binder ◽  
Irene Burghardt
Keyword(s):  
First Principles ◽  
Finite Temperature ◽  
Quantum Simulations ◽  
Exciton Diffusion ◽  
Quantum Dynamical ◽  
Dynamical Simulations

Quantum dynamical simulations for a 20-site oligothiophene chain at finite temperature highlight the stochastic driving of exciton–polarons by torsional fluctuations.

Quantum Dynamical Simulations as a Tool for Predicting Photoinjection Mechanisms in Dye-Sensitized TiO2 Solar Cells

2012 ◽  
Vol 3 (18) ◽  
pp. 2548-2555 ◽  
Author(s):  
M. Belén Oviedo ◽  
Ximena Zarate ◽  
Christian F. A. Negre ◽  
Eduardo Schott ◽  
Ramiro Arratia-Pérez ◽  
...  
Keyword(s):  
Solar Cells ◽  
Dye Sensitized ◽  
Quantum Dynamical ◽  
Dynamical Simulations

scholarly journals Intramolecular Singlet Fission: Insights from Quantum Dynamical Simulations

2018 ◽  
Vol 9 (20) ◽  
pp. 5979-5986 ◽  
Author(s):  
S. Rajagopala Reddy ◽  
Pedro B. Coto ◽  
Michael Thoss
Keyword(s):  
Singlet Fission ◽  
Quantum Dynamical ◽  
Dynamical Simulations

Fast exciton diffusion in chiral stacks of conjugatedp-phenylene vinylene oligomers

2003 ◽  
Vol 68 (4) ◽  
Author(s):  
L. M. Herz ◽  
C. Daniel ◽  
C. Silva ◽  
F. J. M. Hoeben ◽  
A. P. H. J. Schenning ◽  
...  
Keyword(s):  
Phenylene Vinylene ◽  
Exciton Diffusion

scholarly journals Ultrafast Photorelaxation of Uracil Embedded in an RNA Strand

2019 ◽  
Vol 205 ◽  
pp. 10002
Author(s):  
D. Keefer ◽  
S. Reiter ◽  
R. de Vivie-Riedle
Keyword(s):  
Wave Packet ◽  
Electronic State ◽  
Quantum Dynamical ◽  
Dynamical Simulations

Ultrafast photorelaxation of uracil can be hindered by its natural RNA environment. Multiscale quantum dynamical simulations show that the wave packet can be trapped in the photoexcited electronic state, which could potentially lead to photodamage.

Protonizable Water Model for Quantum Dynamical Simulations

1998 ◽  
Vol 102 (24) ◽  
pp. 4669-4678 ◽  
Author(s):  
S. R. Billeter ◽  
W. F. van Gunsteren
Keyword(s):  
Water Model ◽  
Quantum Dynamical ◽  
Dynamical Simulations
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