scholarly journals Excited state proton-coupled electron transfer in 8-oxoG–C and 8-oxoG–A base pairs: a time dependent density functional theory (TD-DFT) study

2013 ◽  
Vol 12 (8) ◽  
pp. 1328 ◽  
Author(s):  
Anil Kumar ◽  
Michael D. Sevilla
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Excited State ◽  
Density Functional ◽  
Time Dependent ◽  
Base Pairs ◽  
Functional Theory ◽  
Proton Coupled Electron Transfer ◽  
Td Dft ◽  
Dependent Density

Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory

2019 ◽  
Vol 21 (18) ◽  
pp. 9052-9060 ◽  
Author(s):  
Miłosz Martynow ◽  
Stephan Kupfer ◽  
Sven Rau ◽  
Julien Guthmuller
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Excited State ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Excited state characters and energies of molecular photocatalysts are calculated by TDDFT to deduce trends for the electron transfer efficiencies.

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

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