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

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

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.

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 of the Femtosecond-Laser-Induced Ultrafast Desorption of H2and D2from Ru(0001)

ChemPhysChem ◽  
2013 ◽  
Vol 14 (7) ◽  
pp. 1471-1478 ◽  
Author(s):  
Gernot Füchsel ◽  
Jean Christophe Tremblay ◽  
Tillmann Klamroth ◽  
Peter Saalfrank
Keyword(s):  
Femtosecond Laser ◽  
Quantum Dynamical ◽  
Dynamical Simulations
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