Qualitative assessment of ultra-fast non-Grotthuss proton dynamics in S1 excited state of liquid H2O from ab initio time-dependent density functional theory

2017 ◽  
Vol 90 (11) ◽  
Author(s):  
Vafa Ziaei ◽  
Thomas Bredow
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Ab Initio ◽  
Density Functional ◽  
Time Dependent ◽  
Qualitative Assessment ◽  
Functional Theory ◽  
Proton Dynamics ◽  
Dependent Density

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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