scholarly journals Excited-state absorption for zinc phthalocyanine from linear-response time-dependent density functional theory

RSC Advances ◽  
2020 ◽  
Vol 10 (47) ◽  
pp. 28066-28074
Author(s):  
Chunrui Wang ◽  
Junfeng Shao ◽  
Fei Chen ◽  
Xiaowei Sheng
Keyword(s):  
Excited State ◽  
Linear Response ◽  
Density Functional ◽  
Excited State Absorption ◽  
Time Dependent ◽  
Zinc Phthalocyanine ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Singlet Excited State ◽  
Functional Theory

We perform accurate quantum mechanical calculations and analysis for the absorption of ZnPc in the first singlet excited state.

Excited-State Absorption by Linear Response Time-Dependent Density Functional Theory

2020 ◽  
Vol 124 (8) ◽  
pp. 4693-4700 ◽  
Author(s):  
Xiaowei Sheng ◽  
Hongjuan Zhu ◽  
Kai Yin ◽  
Jichao Chen ◽  
Jian Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Response Time ◽  
Linear Response ◽  
Density Functional ◽  
Excited State Absorption ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

scholarly journals Self-trapping and excited state absorption in fluorene homo-polymer and copolymers with benzothiadiazole and tri-phenylamine

2016 ◽  
Vol 18 (31) ◽  
pp. 21937-21948 ◽  
Author(s):  
Jean-Christophe Denis ◽  
Arvydas Ruseckas ◽  
Gordon J. Hedley ◽  
Andrew B. Matheson ◽  
Martin J. Paterson ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Excited State Absorption ◽  
Time Dependent ◽  
Dilute Solutions ◽  
Functional Theory ◽  
Self Trapping ◽  
Dependent Density

Excited state absorption (ESA) is studied using time-dependent density functional theory and compared with experiments performed in dilute solutions.

Excited-state absorption in tetrapyridyl porphyrins: comparing real-time and quadratic-response time-dependent density functional theory

2017 ◽  
Vol 19 (40) ◽  
pp. 27452-27462 ◽  
Author(s):  
David N. Bowman ◽  
Jason C. Asher ◽  
Sean A. Fischer ◽  
Christopher J. Cramer ◽  
Niranjan Govind
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Linear Response ◽  
Density Functional ◽  
Excited State Absorption ◽  
Time Dependent ◽  
Free Base ◽  
Functional Theory ◽  
Quadratic Response ◽  
Dependent Density

Three meso-substituted tetrapyridyl porphyrins (free base, Ni(ii), and Cu(ii)) were investigated for their optical limiting (OL) capabilities using real-time (RT-), linear-response (LR-), and quadratic-response (QR-) time-dependent density functional theory (TDDFT) methods.

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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