Excited State Deactivation Mechanism in Protonated Uracil: New Insights from Theoretical Studies

2020 ◽  
Vol 124 (25) ◽  
pp. 5089-5097
Author(s):  
Reza Omidyan ◽  
Fatemeh Abedini ◽  
Leila Shahrokh ◽  
Gholamhassan Azimi
Keyword(s):  
Excited State ◽  
Theoretical Studies ◽  
Deactivation Mechanism

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 Absorption, fluorescence, Raman spectroscopic and density functional theoretical studies on the singlet and triplet excited state decay of 3-amino-5-mercapto-1,2,4-triazole

RSC Advances ◽  
2020 ◽  
Vol 10 (23) ◽  
pp. 13442-13450
Author(s):  
Aimin Duan ◽  
Suosuo An ◽  
Jiadan Xue ◽  
Xuming Zheng ◽  
Yanying Zhao
Keyword(s):  
Biological Sciences ◽  
Excited State ◽  
Heterocyclic Compounds ◽  
Density Functional ◽  
Decay Process ◽  
Theoretical Studies ◽  
Triplet Excited State ◽  
Raman Spectroscopic ◽  
State Decay

The excited state decay process of N-heterocyclic compounds is attracting increasing attention due to their fundamental applications in pharmaceutical and biological sciences.

Theoretical Studies of the Ground and Excited State Structures of Stilbene

2013 ◽  
Vol 117 (39) ◽  
pp. 9424-9434 ◽  
Author(s):  
Rajat K. Chaudhuri ◽  
Karl F. Freed ◽  
Sudip Chattopadhyay ◽  
Uttam Sinha Mahapatra
Keyword(s):  
Excited State ◽  
Theoretical Studies
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