Multistate vibronic interactions in the benzene radical cation. II. Quantum dynamical simulations

2002 ◽  
Vol 117 (6) ◽  
pp. 2657-2671 ◽  
Author(s):  
H. Köppel ◽  
M. Döscher ◽  
I. Bâldea ◽  
H.-D. Meyer ◽  
P. G. Szalay
Keyword(s):  
Radical Cation ◽  
Quantum Dynamical ◽  
Vibronic Interactions ◽  
Dynamical Simulations

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

Multi-state vibronic interactions in the fluorobenzene radical cation: The importance of quadratic coupling terms

2007 ◽  
Vol 338 (2-3) ◽  
pp. 207-219 ◽  
Author(s):  
Etienne Gindensperger ◽  
Ioan Bâldea ◽  
Jan Franz ◽  
Horst Köppel
Keyword(s):  
Radical Cation ◽  
Vibronic Interactions ◽  
Coupling Terms ◽  
Quadratic Coupling

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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