Excited State ab Initio and Franck–Condon Simulation ofS1→S0Fluorescence Excitation Spectra ofp-,m-, ando-Difluorobenzenes

2011 ◽  
Vol 115 (48) ◽  
pp. 14022-14033 ◽  
Author(s):  
Qianliu Yang ◽  
Rongxing He ◽  
Wei Shen ◽  
Huabing Li ◽  
Ming Li ◽  
...  
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Excitation Spectra ◽  
Franck Condon

scholarly journals Excited-state non-radiative decay in stilbenoid compounds: an ab initio quantum-chemistry study on size and substituent effects

2019 ◽  
Vol 21 (40) ◽  
pp. 22429-22439 ◽  
Author(s):  
María A. Izquierdo ◽  
Junqing Shi ◽  
Sangyoon Oh ◽  
Soo Young Park ◽  
Begoña Milián-Medina ◽  
...  
Keyword(s):  
Excited State ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Radiative Decay ◽  
Energy Gap ◽  
Substituent Effects ◽  
Franck Condon

Franck–Condon energy and energy gap at pyramidalized vinyl bonds predict the luminescence of stilbenoid molecules.

Unveiling anharmonic coupling by means of excited state ab initio dynamics: application to diarylethene photoreactivity

2019 ◽  
Vol 21 (7) ◽  
pp. 3606-3614 ◽  
Author(s):  
Maria Gabriella Chiariello ◽  
Umberto Raucci ◽  
Federico Coppola ◽  
Nadia Rega
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Vibrational Analysis ◽  
Time Resolved ◽  
Anharmonic Coupling ◽  
New Time

We adopted excited state ab initio dynamics and a new time resolved vibrational analysis to unveil coupling between modes promoting photorelaxation.

Theoretical insights on the excited-state-deactivation mechanisms of protonated thymine and cytosine

2021 ◽  
Vol 23 (14) ◽  
pp. 8916-8925
Author(s):  
Leila Shahrokh ◽  
Reza Omidyan ◽  
Gholamhassan Azimi
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Simulation Methods ◽  
Protonated Cytosine ◽  
Protonated Thymine ◽  
Ring Deformation ◽  
Deactivation Mechanism

Excited-state deactivation mechanism of protonated cytosine and thymine is investigated based on ab initio and NAMD simulation methods. The ring deformation from C6 region is suggested to play the most prominent role in deactivation mechanism.

scholarly journals Exploring the Franck-Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways

2021 ◽  
Author(s):  
Federico Coppola ◽  
Paola Cimino ◽  
Umberto Raucci ◽  
Maria Gabriella Chiariello ◽  
Alessio Petrone ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Electronic Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Charge Transfer Complex ◽  
Main Role ◽  
Photoinduced Charge Transfer ◽  
Electronic Structure Methods ◽  
Franck Condon ◽  
Photoinduced Charge

We present electronic structure methods to unveil non-radiative pathways of photoinduced charge transfer (CT) reactions that play a main role in photophysics and light harvesting technologies. A prototypical π-stacked molecular...

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