scholarly journals Electronic Excitations in Copper Oxides: Time-Dependent Density Functional Theory Calculations with a Self-Consistent Hybrid Kernel

2020 ◽  
Vol 124 (45) ◽  
pp. 24995-25003
Author(s):  
Aleksandar Živković ◽  
Nora H. de Leeuw ◽  
Barry G. Searle ◽  
Leonardo Bernasconi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Copper Oxides ◽  
Time Dependent ◽  
Electronic Excitations ◽  
Functional Theory ◽  
Self Consistent ◽  
Dependent Density ◽  
Hybrid Kernel

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.

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