Bay-Linked Perylenediimides are Two Molecules in One: Insights from Ultrafast Spectroscopy, Temperature Dependence, and Time-Dependent Density Functional Theory Calculations

2018 ◽  
Vol 123 (4) ◽  
pp. 2127-2138 ◽  
Author(s):  
Erik P. Farr ◽  
Matthew T. Fontana ◽  
Chen-Chen Zho ◽  
Peiqi Wu ◽  
Yolanda L. Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Temperature Dependence ◽  
Density Functional ◽  
Ultrafast Spectroscopy ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

The photochemistry of inverse dithienylethene switches understood

2014 ◽  
Vol 16 (48) ◽  
pp. 26762-26768 ◽  
Author(s):  
Stéphane Aloïse ◽  
Ruan Yibin ◽  
Ismail Hamdi ◽  
Guy Buntinx ◽  
Aurélie Perrier ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ultrafast Spectroscopy ◽  
State Of The Art ◽  
Photophysical Properties ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

The photophysical properties of a series of dithienylethenes, free or blocked in an ideal photoactive conformation by an alkyl bridge, are investigated by stationary, ultrafast spectroscopy and state-of-the-art time-dependent density functional theory calculations.

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.

D–A–D-type narrow-bandgap small-molecule photovoltaic donors: pre-synthesis virtual screening using density functional theory

2016 ◽  
Vol 18 (22) ◽  
pp. 15054-15059 ◽  
Author(s):  
Yeongrok Gim ◽  
Daekyeom Kim ◽  
Minkyu Kyeong ◽  
Seunghwan Byun ◽  
Yuri Park ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Virtual Screening ◽  
Small Molecule ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Narrow Bandgap ◽  
Dependent Density

A new series of D–A–D-type small-molecule photovoltaic donors are designed and screened before synthesis using time-dependent density functional theory calculations.

scholarly journals Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations

2020 ◽  
Vol 22 (46) ◽  
pp. 26852-26864 ◽  
Author(s):  
Zheng Pei ◽  
Junjie Yang ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Response Time ◽  
Linear Response ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Tddft Calculations ◽  
Density Analysis ◽  
Dependent Density

Inspired by the analysis of Kohn–Sham energy densities by Nakai and coworkers, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations.

Optical properties of magnesium nanorods using time dependent density functional theory calculations

2018 ◽  
Vol 20 (45) ◽  
pp. 28903-28909 ◽  
Author(s):  
Junais Habeeb Mokkath
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Low Cost ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Plasmonic Nanostructures ◽  
Functional Theory ◽  
Earth Abundant ◽  
Potential Alternative ◽  
Dependent Density

Plasmonic nanostructures made of Earth-abundant and low-cost metals such as aluminum and magnesium have recently emerged as a potential alternative candidate to conventional plasmonic metals such as gold and silver.

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