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  6. Presentation of Japanese Materials: Organic Electronics

Presentation of Japanese Materials: Organic Electronics

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last updated:Oct 01, 2025

シュレーディンガー
シュレーディンガー
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Identifying promising candidate substances! Useful for selecting compounds that meet the conditions for device optimization.

This document introduces the applications of Schrodinger's 'Materials Science Suite' in organic electronics and organic EL. Through insights gained from computational results and theoretical interpretations, it is possible to identify promising candidate materials, enabling efficient development of organic light-emitting diodes (OLEDs) and organic semiconductors. Additionally, it is useful for selecting compounds that meet the conditions for device optimization. Specifically, using density functional theory (DFT), it is possible to calculate molecular properties related to organic EL material development, such as: - Oxidation potential - Reduction potential - Hole reorganization (rearrangement, reconfiguration) energy - Electron reorganization energy - Triplet energy - Triplet reorganization energy - Absorption spectrum - TADF S1-Tx gap - Fluorescence The structure of thin films can be predicted by simulating the actual deposition onto a substrate using molecular dynamics (MD). Basic information continues below.

    Other electronic partsOrganic ELsimulator
2020-12-22_11h44_21.png

Presentation of Japanese Materials: Organic Electronics

2020-12-22_11h44_21.png
2020-12-22_11h44_21.png
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Regarding the hole mobility and charge mobility in amorphous and crystalline structures, calculations can be performed using two different methods based on Marcus theory: kinetic Monte Carlo method and a method based on electronic coupling. Additionally, TDDFT calculations that take spin-orbit coupling into account can be used to predict the light absorption and emission of molecules. *For more details, please refer to the PDF materials or feel free to contact us. [Contents of the materials] Calculations of properties related to organic electronics (HOMO, LUMO energy levels, electron and hole reorganization energy, triplet excited state energy) for NPB, mCP, Ir(ppy)3, and AlQ3 using the Jaguar program. Glass transition temperature (Tg) and coefficient of thermal expansion (CTE) of the organic hole transport material TPD through NPT molecular dynamics calculations using the Desmond program. Predictions of charge mobility for hole transport materials NPB, CzC, 2TnATA, TCTA, TPD, spiro-TPD, o-BPD, m-BPD, and p-BPD.

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[Information] Organic Electronics

[Information] Organic Electronics

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This is a Japanese brochure that clearly introduces Schrödinger's materials development support products.

This is a Japanese brochure that clearly introduces Schrödinger's materials development support products.

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[Case Studies] Machine Learning for Materials Research

[Case Studies] Machine Learning for Materials Research

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[Case Study] Panasonic and Schrödinger Design Over 50 New Molecules to Improve Hall Mobility

[Case Study] Panasonic and Schrödinger Design Over 50 New Molecules to Improve Hall Mobility

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[Case Study] Accelerating the Design of Organic EL Materials through Active Learning

[Case Study] Accelerating the Design of Organic EL Materials through Active Learning

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[Data - Simplified Version] AI Platform for Materials Informatics: LiveDesign Presentation Materials

[Data - Simplified Version] AI Platform for Materials Informatics: LiveDesign Presentation Materials

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Promotion of Organic Electronics Materials Development

Promotion of Organic Electronics Materials Development

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Schrödinger's platform for materials science

Schrödinger's platform for materials science

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November 24 (Thursday) to 25 (Friday) Organic EL Discussion Meeting 35th Regular Session Oral Presentations and Exhibits

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Schrödinger, Inc. will be presenting oral presentations and exhibiting at the 35th Organic EL Discussion Meeting from November 24 (Thursday) to 25 (Friday). 【Company Exhibition Advertisement】 Date and Time: November 25, 17:15-17:40 Title: "A Platform for Molecular Simulation and Machine Learning Supporting the Development of New Organic EL Materials: Materials Science Suite" 【Simulation Short Oral Presentation】 Date and Time: November 26, 13:10 Title: "Molecular Structure Search of Hole Transport Materials Using Genetic Algorithms with Machine Learning Models for Evaluation Functions" We look forward to your visit.

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We will be exhibiting at the "Spring Academic Conference of the Applied Physics Society" from March 22 (Tuesday) to March 26 (Saturday).

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Schrödinger, Inc. will be exhibiting at the "Spring Academic Conference of the Japan Society of Applied Physics" held at Aoyama Gakuin University, Sagamihara Campus (Sagamihara City, Kanagawa Prefecture) from March 22 (Tuesday) to March 26 (Saturday), 2022. At our exhibition booth, we will provide explanations of our products and services, as well as consultations regarding any challenges you may have. We look forward to welcoming researchers interested in atomic-level simulations related to semiconductor manufacturing and resin encapsulation using molecular simulation software. Please feel free to stop by!

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We will be exhibiting at "Kansai Plastic Japan" from May 11 (Wednesday) to May 13 (Friday).

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Schrödinger, Inc. will be exhibiting at the 10th [Kansai] Plastic Japan (May 11-13, at Intex Osaka). At our booth, you can experience our unique materials development support software based on LiveDesign. Additionally, in a specialized technical seminar, Takashi Ishizaki, Strategic Deployment Manager, will give a lecture titled "Data Accumulation Platform for Utilizing Open Source in Materials Informatics" on May 11 (Wednesday) at 10:00 AM.

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Schrödinger Co., Ltd. is the Japanese subsidiary of Schrödinger Inc., headquartered in New York, USA. Schrödinger has a history of about 30 years in developing software that integrates advanced technologies in chemistry and computer science, primarily in the fields of materials science and life sciences, providing advanced solutions for drug discovery, biologics, and materials research and development.

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