Theoretical Study of Excess Electron Attachment Dynamics to the Guanine–Cytosine Base Pair: Electronic Structure Calculations and Ring–Polymer Molecular Dynamics Simulations

2013 ◽  
Vol 117 (45) ◽  
pp. 11403-11410 ◽  
Author(s):  
Yuji Sugioka ◽  
Takehiro Yoshikawa ◽  
Toshiyuki Takayanagi
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Molecular Dynamics Simulations ◽  
Base Pair ◽  
Theoretical Study ◽  
Electron Attachment ◽  
Electronic Structure Calculations ◽  
Ring Polymer ◽  
Dynamics Simulations ◽  
Structure Calculations

A theoretical study of the photodynamics of salicylidene-2-anthrylamine in acetonitrile solution

2018 ◽  
Vol 20 (46) ◽  
pp. 29399-29411 ◽  
Author(s):  
Wilver A. Muriel ◽  
Juan F. Botero-Cadavid ◽  
Carlos Cárdenas ◽  
William Rodríguez-Córdoba
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Excited State ◽  
Theoretical Study ◽  
Electronic Structure Calculations ◽  
Acetonitrile Solution ◽  
Td Dft ◽  
Dynamics Simulations ◽  
Structure Calculations ◽  
Photoinduced Processes

The ultrafast photoinduced processes of salicylidene-2-anthrylamine (2-AntSA) in acetonitrile solution have been investigated using DFT/TD-DFT static electronic structure calculations and excited state ab initio molecular dynamics simulations.

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