Towards the rational design of novel charge-transfer materials: biaryls with a dihedral angle-independent hole delocalization mechanism

2018 ◽  
Vol 54 (46) ◽  
pp. 5851-5854 ◽  
Author(s):  
Lena V. Ivanova ◽  
Tushar S. Navale ◽  
Denan Wang ◽  
Sergey Lindeman ◽  
Maxim V. Ivanov ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Dihedral Angle ◽  
Rational Design ◽  
Novel Materials ◽  
Independent Mechanism ◽  
Charge Transfer Materials

Herein, we demonstrate a rational design of novel materials using FMO analysis on the example of biaryls with dihedral angle independent mechanism of hole delocalization.

Rational Design of Novel Materials From Polymer Microrheology

2010 ◽  
Author(s):  
Rodrigo E. Teixeira ◽  
Richard S. Graham
Keyword(s):  
Rational Design ◽  
Molecular Level ◽  
Pressure Vessels ◽  
Novel Materials ◽  
Entangled Polymers ◽  
Stochastic Fluctuations ◽  
Safety Margins ◽  
Polymer Liquids ◽  
Entangled Polymer ◽  
High Degree

The visco-elastic properties of entangled polymer liquids arise from molecular-scale topological interactions and stochastic fluctuations under flow. Here, the evolutions of individual entangled polymers were observed in rheologically relevant shear flow histories. We uncover a high degree of molecular individualism and broad conformational distributions resulting from incessant stretch-collapse cycles. The data and insights of the present study may lead to improved molecular-level models and constitutive equations. These tools, in turn, may enable the rational design of novel materials with properties tailored to accomplish specific tasks such as high-pressure vessels and piping with greater safety margins and cost-effectiveness.

scholarly journals Rational Design of TADF Polymers Using a Donor-Acceptor Monomer with Enhanced TADF Efficiency Induced by the Energy Alignment of Charge Transfer and Local Triplet Excited States

2016 ◽  
Vol 4 (4) ◽  
pp. 597-607 ◽  
Author(s):  
Roberto S. Nobuyasu ◽  
Zhongjie Ren ◽  
Gareth C. Griffiths ◽  
Andrei S. Batsanov ◽  
Przemyslaw Data ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Rational Design ◽  
Donor Acceptor ◽  
Triplet Excited States

Charge-transfer materials for electrochemical water desalination, ion separation and the recovery of elements

2020 ◽  
Vol 5 (7) ◽  
pp. 517-538 ◽  
Author(s):  
Pattarachai Srimuk ◽  
Xiao Su ◽  
Jeyong Yoon ◽  
Doron Aurbach ◽  
Volker Presser
Keyword(s):  
Charge Transfer ◽  
Water Desalination ◽  
Ion Separation ◽  
Charge Transfer Materials

Rational design of thermally activated delayed fluorescence emitters with aggregation-induced emission employing combined charge transfer pathways for fabricating efficient non-doped OLEDs

2019 ◽  
Vol 7 (30) ◽  
pp. 9413-9422 ◽  
Author(s):  
Fulong Ma ◽  
Yu Cheng ◽  
Yu Zheng ◽  
Hefang Ji ◽  
Kamran Hasrat ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Rational Design ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Aggregation Induced Emission ◽  
Thermally Activated

Achieving combined charge transfer pathways in novel thermally activated delayed fluorescence emitters with aggregation-induced emission features.

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