25‐1: Invited Paper: Multiscale Charge Transport Simulation and in silico Material Design for Highly‐Efficient OLEDs

2021 ◽  
Vol 52 (1) ◽  
pp. 308-311
Author(s):  
Hironori Kaji
Keyword(s):  
Charge Transport ◽  
In Silico ◽  
Material Design ◽  
Transport Simulation ◽  
Highly Efficient

Enalos Suite of Tools: Enhancing Cheminformatics and Nanoinfor - matics through KNIME

2020 ◽  
Vol 27 (38) ◽  
pp. 6523-6535 ◽  
Author(s):  
Antreas Afantitis ◽  
Andreas Tsoumanis ◽  
Georgia Melagraki
Keyword(s):  
Data Analysis ◽  
Virtual Screening ◽  
In Silico ◽  
Model Development ◽  
In Silico Analysis ◽  
Material Design ◽  
Efficient Solutions ◽  
Biological Data ◽  
Cost Efficient ◽  
Silico Analysis

Drug discovery as well as (nano)material design projects demand the in silico analysis of large datasets of compounds with their corresponding properties/activities, as well as the retrieval and virtual screening of more structures in an effort to identify new potent hits. This is a demanding procedure for which various tools must be combined with different input and output formats. To automate the data analysis required we have developed the necessary tools to facilitate a variety of important tasks to construct workflows that will simplify the handling, processing and modeling of cheminformatics data and will provide time and cost efficient solutions, reproducible and easier to maintain. We therefore develop and present a toolbox of >25 processing modules, Enalos+ nodes, that provide very useful operations within KNIME platform for users interested in the nanoinformatics and cheminformatics analysis of chemical and biological data. With a user-friendly interface, Enalos+ Nodes provide a broad range of important functionalities including data mining and retrieval from large available databases and tools for robust and predictive model development and validation. Enalos+ Nodes are available through KNIME as add-ins and offer valuable tools for extracting useful information and analyzing experimental and virtual screening results in a chem- or nano- informatics framework. On top of that, in an effort to: (i) allow big data analysis through Enalos+ KNIME nodes, (ii) accelerate time demanding computations performed within Enalos+ KNIME nodes and (iii) propose new time and cost efficient nodes integrated within Enalos+ toolbox we have investigated and verified the advantage of GPU calculations within the Enalos+ nodes. Demonstration data sets, tutorial and educational videos allow the user to easily apprehend the functions of the nodes that can be applied for in silico analysis of data.

scholarly journals Diagnosing surface versus bulk reactivity for molecular catalysis within metal–organic frameworks using a quantitative kinetic model

2020 ◽  
Vol 11 (28) ◽  
pp. 7468-7478
Author(s):  
Ben A. Johnson ◽  
Sascha Ott
Keyword(s):  
Kinetic Model ◽  
Charge Transport ◽  
Reaction Rate ◽  
Metal Organic Frameworks ◽  
Material Design ◽  
Surface Versus ◽  
Catalytic Material ◽  
Metal Organic ◽  
Intrinsic Reaction Rate ◽  
Molecular Catalysis

This report presents diagnostic criteria for determining the limiting processes of MOF-based catalysis: either mass/charge transport or the intrinsic reaction rate. This will facilitate future catalytic material design.

Scattering rates due to lineal dislocations in heterostructures for the Monte Carlo charge transport simulation

1998 ◽  
Vol 73 (1) ◽  
pp. 70-72 ◽  
Author(s):  
Michel Abou-Khalil ◽  
Toshiaki Matsui ◽  
Zahia Bougrioua ◽  
Roman Maciejko ◽  
Ke Wu ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Charge Transport ◽  
Transport Simulation ◽  
Scattering Rates

Highly efficient halogen-free solvent processed small-molecule organic solar cells enabled by material design and device engineering

2017 ◽  
Vol 10 (8) ◽  
pp. 1739-1745 ◽  
Author(s):  
Jiahui Wan ◽  
Xiaopeng Xu ◽  
Guangjun Zhang ◽  
Ying Li ◽  
Kui Feng ◽  
...  
Keyword(s):  
Solar Cells ◽  
Energy Loss ◽  
Small Molecules ◽  
Small Molecule ◽  
Organic Solar Cells ◽  
Material Design ◽  
Small Energy ◽  
Highly Efficient ◽  
Device Engineering ◽  
Halogen Free

Naphtho[1,2-c:5,6-c']bis[1,2,5]thiadiazole-based small molecules have been synthesized for organic solar cells. The optimized devices processed by a halogen-free solvent of CS2 exhibited a PCE of 11.53% with a small energy loss of 0.57 eV.

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