New data and software to assess and design semiconductors' optical and electronic properties are now available. This latest update is from work by the CCDC with the Universities of Strathclyde and Liverpool, to enhance the Cambridge Structural Database (CSD) for semiconductors research. They focus on crucial parameters like charge transfer integral and photoluminescence, linking them to chemical structures to design innovative semiconducting materials.
Tahereh Nematiaram, from the University of Strathclyde, will show a dataset comprising 48,182 organic semiconductors, sourced from the CSD. These semiconductors were selected through a computational funnel procedure and stability in a solid state. The dataset includes relevant electronic properties and wavefunctions for further analysis, offering a low-bias resource for exploring new applications of well-known materials. It serves as a benchmark for testing computational screenings and demonstrates the potential for repurposing established organic molecules across various research fields.
During this webinar, you'll learn:
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How to effectively use this new dataset of organic semiconductors, including electronic properties and wavefunctions, for innovative research applications.
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How to apply computational methods for screening and repurposing established organic molecules to facilitate advancements in various research fields.
Who should attend:
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Solid-state computational chemists
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Data scientists working with chemical data.
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Solid form scientists in academia or industry.
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Cheminformaticians.
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Scientists working on the design of semiconductors.
