scholarly journals Exciton localization in excited-state dynamics of a tetracene trimer: a surface hopping LC-TDDFTB study

2018 ◽  
Vol 20 (40) ◽  
pp. 25995-26007 ◽  
Author(s):  
Evgenii Titov ◽  
Alexander Humeniuk ◽  
Roland Mitrić
Keyword(s):  
Excited State ◽  
Long Range ◽  
Surface Hopping ◽  
Excited State Dynamics ◽  
Exciton Localization

Ultrafast exciton localization in a tetracene trimer is revealed with long-range corrected DFTB surface hopping simulations.

scholarly journals Excited state dynamics of cis,cis-1,3-cyclooctadiene: Non-adiabatic trajectory surface hopping

2020 ◽  
Vol 152 (17) ◽  
pp. 174302 ◽  
Author(s):  
Pratip Chakraborty ◽  
Yusong Liu ◽  
Thomas Weinacht ◽  
Spiridoula Matsika
Keyword(s):  
Excited State ◽  
Surface Hopping ◽  
Excited State Dynamics

Excited state dynamics and time-resolved photoelectron spectroscopy of para-xylylene

2018 ◽  
Vol 212 ◽  
pp. 83-100 ◽  
Author(s):  
Kevin Issler ◽  
Anja Röder ◽  
Florian Hirsch ◽  
Lionel Poisson ◽  
Ingo Fischer ◽  
...  
Keyword(s):  
Excited State ◽  
Ground State ◽  
Photoelectron Spectroscopy ◽  
Time Scale ◽  
Time Resolved ◽  
Surface Hopping ◽  
Excited State Dynamics ◽  
Ultraviolet Excitation ◽  
Step Mechanism

We investigated the excited-state dynamics of para-xylylene using a combination of field-induced surface hopping simulations and time-resolved photoionisation experiments. Ultraviolet excitation is followed by nonadiabatic relaxation to the ground state in a two-step mechanism on the sub-ps time scale.

scholarly journals Excited state dynamics of some nonsteroidal anti-inflammatory drugs: A surface-hopping investigation

2019 ◽  
Vol 1152 ◽  
pp. 20-27
Author(s):  
Neus Aguilera-Porta ◽  
Inés Corral ◽  
Jordi Munoz-Muriedas ◽  
Giovanni Granucci
Keyword(s):  
Excited State ◽  
Surface Hopping ◽  
Excited State Dynamics ◽  
Inflammatory Drugs ◽  
Anti Inflammatory

Excited-State Dynamics in Rigid Media: Evidence for Long-Range Energy Transfer

2013 ◽  
Vol 117 (12) ◽  
pp. 3428-3438 ◽  
Author(s):  
Akitaka Ito ◽  
David J. Stewart ◽  
Troy E. Knight ◽  
Zhen Fang ◽  
M. Kyle Brennaman ◽  
...  
Keyword(s):  
Energy Transfer ◽  
Excited State ◽  
Long Range ◽  
Excited State Dynamics

Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics

2015 ◽  
Vol 17 (12) ◽  
pp. 7787-7799 ◽  
Author(s):  
Daniele Fazzi ◽  
Mario Barbatti ◽  
Walter Thiel
Keyword(s):  
Excited State ◽  
Relaxation Processes ◽  
Nonadiabatic Dynamics ◽  
Torsional Oscillations ◽  
Excited State Dynamics ◽  
Exciton Localization ◽  
Bond Stretching ◽  
Ring Puckering

Nonadiabatic excited-state dynamics reveal the exciton relaxation processes in oligothiophenes. Ultrafast deactivation and exciton localization are predicted to occur within 200 fs, involving bond stretching, ring puckering, and torsional oscillations.

Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

2012 ◽  
Vol 137 (22) ◽  
pp. 22A514 ◽  
Author(s):  
Felix Plasser ◽  
Giovanni Granucci ◽  
Jiri Pittner ◽  
Mario Barbatti ◽  
Maurizio Persico ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Surface Hopping ◽  
Excited State Dynamics ◽  
Ethylene Dimer

Surface hopping investigation of benzophenone excited state dynamics

2016 ◽  
Vol 18 (15) ◽  
pp. 10499-10506 ◽  
Author(s):  
Lucilla Favero ◽  
Giovanni Granucci ◽  
Maurizio Persico
Keyword(s):  
Excited State ◽  
Surface Hopping ◽  
Excited State Dynamics ◽  
Main Pathway ◽  
Relevant Role

A mechanism of S1 decay in benzophenone: S1 → T1 is the main pathway, although transitions to T2 and higher triplets play a relevant role.

scholarly journals Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor

2011 ◽  
Vol 7 (7) ◽  
pp. 2189-2199 ◽  
Author(s):  
Andranik Kazaryan ◽  
Zhenggang Lan ◽  
Lars V. Schäfer ◽  
Walter Thiel ◽  
Michael Filatov
Keyword(s):  
Excited State ◽  
Surface Hopping ◽  
Excited State Dynamics ◽  
Rotary Motor
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