Rational design of carbazolyl and aryl phosphine oxide (APO) based ambipolar host materials for blue electrophosphorescence: a density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (42) ◽  
pp. 35416-35424 ◽  
Author(s):  
Dongmei Zhang ◽  
Wei Shen ◽  
Xiaguang Zhang ◽  
Huili Sun ◽  
Rongxing He ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Phosphine Oxide ◽  
Density Functional ◽  
Rational Design ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Host Materials ◽  
Aryl Phosphine Oxide

Carbazolyl and Aryl Phosphine Oxide (APO) based ambipolar host materials.

The synergetic effect of aqua ligand and metal site on performance of single-atom catalysts in H2O2 synthesis: a Density Functional Theory Study

2022 ◽  
Author(s):  
Xin-Chen Zhu ◽  
Wei Zhang ◽  
Qian Xia ◽  
Anfu Hu ◽  
Jian Jiang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Rational Design ◽  
Synergetic Effect ◽  
Density Functional Theory Calculations ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Site ◽  
Coordination Field

To study the effect of coordination field on catalytic property is critical for rational design of outstanding electrocatalyst for H2O2 synthesis. Herein, via density functional theory calculations, we built an...

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