Heteroatom-bridged heterofluorenes: a theoretical study on molecular structures and optoelectronic properties

2020 ◽  
Vol 22 (6) ◽  
pp. 3675-3682
Author(s):  
Yuanyuan Qi ◽  
Cailin Chen ◽  
Chao Zheng ◽  
Yuting Tang ◽  
Yifang Wan ◽  
...  
Keyword(s):  
Small Molecules ◽  
Theoretical Study ◽  
Optoelectronic Properties ◽  
Molecular Structures ◽  
Optoelectronic Applications

A double heteroatom introduction strategy was proposed and theoretically investigated to construct highly rigid π-conjugated small molecules and polymers for optoelectronic applications.

Structure–properties relationship in diketopyrrolopyrrole based small molecules using functional terminal side chains via direct arylation: a joint experimental and theoretical study

2016 ◽  
Vol 40 (4) ◽  
pp. 3803-3811 ◽  
Author(s):  
B. Sambathkumar ◽  
P. Shyam Vinod Kumar ◽  
K. Saurav ◽  
S. Sundar Kumar Iyer ◽  
V. Subramanian ◽  
...  
Keyword(s):  
Small Molecules ◽  
Theoretical Study ◽  
Optoelectronic Properties ◽  
Side Chains ◽  
Direct Arylation ◽  
Structure Properties

The role of terminal side chains in diketopyrrolopyrrole based small molecules has been analyzed, demonstrating how their optoelectronic properties vary.

Visualizing 3D Molecular Structures Using an Augmented Reality App

2019 ◽  
Author(s):  
Kristina Eriksen ◽  
Bjarne Nielsen ◽  
Michael Pittelkow
Keyword(s):  
Augmented Reality ◽  
Small Molecules ◽  
Computer Modelling ◽  
Simple Procedure ◽  
3D Structure ◽  
Molecular Structures ◽  
Free Software ◽  
Programming Skills ◽  
2D Space ◽  
Made In

<p>We present a simple procedure to make an augmented reality app to visualize any 3D chemical model. The molecular structure may be based on data from crystallographic data or from computer modelling. This guide is made in such a way, that no programming skills are needed and the procedure uses free software and is a way to visualize 3D structures that are normally difficult to comprehend in the 2D space of paper. The process can be applied to make 3D representation of any 2D object, and we envisage the app to be useful when visualizing simple stereochemical problems, when presenting a complex 3D structure on a poster presentation or even in audio-visual presentations. The method works for all molecules including small molecules, supramolecular structures, MOFs and biomacromolecules.</p>

Hierarchical computational screening of layered lead-free metal halide perovskites for optoelectronic applications

2021 ◽  
Author(s):  
Qiuqi Li ◽  
Dan Cao ◽  
Xueyin Liu ◽  
Xiangyu Zhou ◽  
Xiaoshuang Chen ◽  
...  
Keyword(s):  
High Stability ◽  
Screening Method ◽  
Optoelectronic Properties ◽  
Metal Halide ◽  
Lead Free ◽  
Computational Screening ◽  
Halide Perovskites ◽  
Optoelectronic Applications ◽  
Free Metal

A hierarchical computational screening method is used to find layered lead-free metal halide perovskites with high stability and outstanding optoelectronic properties.

Theoretical Study on the Optoelectronic Properties of Electron-Withdrawing Substituted Diethynylfluorenyl Gold(I) Complexes

2006 ◽  
Vol 110 (48) ◽  
pp. 13036-13044 ◽  
Author(s):  
Yi Liao ◽  
Guo-Chun Yang ◽  
Ji-Kang Feng ◽  
Li-Li Shi ◽  
Shuang-Yang Yang ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Optoelectronic Properties
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