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.

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.

Sign in / Sign up

Export Citation Format

Share Document