Diadem is developing a platform for organic electronics providing a one-stop-shop solution from digital discovery to experimental verification by linking the virtual screening of small molecule candidates with the chemical supply chain. Much like novel lead compounds are explored in the drug discovery industry, the field of organic semiconductors, needs to extend the palette of suitable structures for light emitting diodes, photovoltaics, transistors, sensors etc.
We break the digital-physical divide and offer a one-stop solution for searching, refining and supplying chemicals. The power of cheminformatics and molecular modelling is at your service without worrying about physical computing infrastructure. Your ideas are ready to be explored in the lab in days.
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The Materials Innovation Factory, located at the University of Liverpool, aims to accelerate product development and gain competitive advantage through smarter, faster and more precise ways of working, using world class automated lab equipment. Alessandro Troisi has more than 20 years of experience in developing models for organic electronics materials using a combination of physical models, computational chemistry and data science approaches. His research group is currently working in the area of materials discovery with focus on molecular and polymeric materials for electronics, sensing and energy applications.
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Nanomatch is an SME based in Germany and develops predictive, adjustable virtual design tools for organic electronic applications. Using a multiscale simulation approach, we translate molecular properties to the device scale, and thereby bridge the gap between fundamental chemistry and device design. This approach can aid to develop a fundamental understanding of how molecular properties determine device performance by triggering and balancing microscopic processes. Our modeling toolkit can support you to efficiently screen materials and device setups, identify, understand and eliminate performance bottlenecks and streamline experimental R&D to reduce costs and short time to market. As experts for OLED fundamentals and modeling we further offer research and consultation services to our partners worldwide.
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Mcule is creating the best online drug discovery platform. It provides the highest quality database integrated with molecular modelling searching tools and cloud services to help biotech and pharma companies finding new drug candidates quickly and efficiently. Mcule’s services include (i) Compound sourcing, based on a high-quality compound database, advanced compound selection, automated price optimization and professional delivery service, (ii) hit identification tools, our Workflow Builder is a cost-effective, cloud-based solution for identifying new chemical starting points by structure- and ligand-based virtual screening and screening library design. (iii) lead optimisation tools, intuitive, easy-to-use modelling applications specifically designed for bench scientists to evaluate and generate ideas in the lead optimisation process.
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After a good number of case studies we are offering to any R&D lab access to our state-of-the-art virtual discovery tools in all areas of organic electronics. We address all optoelectronics properties (absorption and emission or radiation, non-linear optical properties, charge transport, redox properties, uncommon photophysical phenomena, etc.) and manufacturing characteristics (cost, solubility, toxicity, etc.). You can determine if certain specifications are likely to be met thanks to our database of properties currently including 50M+ compounds.
Researchers of Budapest University of Technology and Economics and Mcule have recently published an alternative approach for generating novel starting points for discovery projects. Based on the concept of Mcule’s ULTIMATE virtual chemical universe, practically every research group - regardless of the field of application - can generate a potent space with cheap building blocks and a limited number of robust reactions.
Shielding of emitters in guest host systems can prevent quenching events in EMLs of OLEDs. To assess shielding efficiency, you can compute Dexter transfer rates for various dressings of emitters and compare fastest dexter processes with fluorescent lifetime.
Virtual screening can reveal the feasibility of unexplored technologies. Here we show that molecular semiconductor exists which can be doped and are transparent. This paves the way for the development of transparent conductive inks based on organic materials.
The size of the commercially available chemical space leads researchers to evaluate accessibility based on their budget for compounds, making predicted prices during screenings. CoPriNet provides an alternative approach for the prioritization of molecules instead of the current retrosynthesis-based solutions and synthetic accessibility metrics.
The deposition of digital twins of amorphous thin films enables the efficient analysis of molecular orientation, e. g. to efficiently assess outcoupling efficiency in different host-emitter configurations.
An accurate understanding of polarization effects in amorphous materials is essential to tune material combinations for organic electronics. Using a quantum embedding approach polarization effects are considered on a full quantum chemical level, enabling the computation of IP, EA and dielectric permittivity of amorphous semiconductor materials.
With a multiscale approach you can compute charge carrier mobility of organic materials, both the field dependence as well as the zero-field mobility. This approach corresponds to TOF mobilities and was validated against a wide range of materials with mobilities over several orders of magnitude.
Molecular anisotropy during the deposition of polar molecules can induce a giant surface potential. Such a GSP e.g. in ETL or HTL layers has a strong impact on device performance and should be considered in device design. We provide a simple tool to compute GSP for any molecule from first principles.
From screening an unbiased sample of molecules we show that the prevalent design principle (donon-acceptor diad) is not essential to statisfy the condition for TADF. Completely new designs are proposed for emissive display technologies.
One can search for molecules with almost identical electronics and solubility properties of the best performer in a given field. The discovered molecules are not covered by patents related to photovoltaics and constitute novel lead compounds.
A new method, validated against experimental data, enabled the computation of the mobility for thousands of materials. Thanks to the breadth of the exploration the intrinsic limitation of the technology are revealed.
Screening a database of known compounds we identified ∼200 potential singlet fission molecules, with a desirable gap between singlet and triplet excitation energy. The vast majority of them were not known as singlet fission materials. The method is calibrated against a large set of experimental data.
The MADRAS project boosts the production of organic and large-area electronics (OLAE) by establishing a high-speed manufacturing methodology with new materials based on in-mould hybrid and printed electronics (IME). During the project, a set of new materials with improved electrical and optical properties have been used as for the development of flexible OLAE products.
If you need further information, please reach out to us at info@diademproject.com
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