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Material Design based on Dynamic Excition and their Applications

Planned Research

Project AreaDynamic Exciton: Emerging Science and Innovation
Project/Area Number 20H05840
Research Category

Grant-in-Aid for Transformative Research Areas (A)

Allocation TypeSingle-year Grants
Review Section Transformative Research Areas, Section (II)
Research InstitutionKyoto University

Principal Investigator

梶 弘典  京都大学, 化学研究所, 教授 (30263148)

Project Period (FY) 2020-11-19 – 2025-03-31
Project Status Granted (Fiscal Year 2022)
Budget Amount *help
¥134,550,000 (Direct Cost: ¥103,500,000、Indirect Cost: ¥31,050,000)
Fiscal Year 2022: ¥19,370,000 (Direct Cost: ¥14,900,000、Indirect Cost: ¥4,470,000)
Fiscal Year 2021: ¥52,780,000 (Direct Cost: ¥40,600,000、Indirect Cost: ¥12,180,000)
Fiscal Year 2020: ¥23,400,000 (Direct Cost: ¥18,000,000、Indirect Cost: ¥5,400,000)
Keywords動的エキシトン / 分子設計 / 逆項間交差 / スピン軌道相互作用 / フェルミの黄金律 / 一重項分裂
Outline of Research at the Start

有機分子の励起子に対する基礎科学の確立は、広く自然界の現象を理解するために重要である。我々は、従来の常識では起こりえないと考えられていた電荷移動(CT)性三重項からCT性一重項への逆項間交差(RISC)が極めて効率よく起こりえることを実験的に示し、ごく最近、この原因が励起子の「動的」効果によるものであることを解明しつつある。本研究では、このRISCに関する基礎的理解を目指すとともに、一部、展開し始めている一重項分裂(SF)等を含めた諸現象にも拡張し、「動的」エキシトンの学理構築に挑戦する。また、領域内の密な融合により、この学理を深化させるとともに、高特性新規材料、新概念・原理の開拓に繋げる。

Outline of Annual Research Achievements

1) 従来起こりえないと考えられていた電荷移動(CT)性三重項からCT性一重項への逆項間交差(RISC)が、ゆらぎ効果により高効率化することを論文化した(ChemPhysChem, 22, 625 (2021))。2) 1)の分子は、HOMOとLUMOの分離から振動子強度fが小さいと予想され計算でもゼロであったが、実測のPLQYは100%であった。この点、効率的な発光が分子振動によることを理論計算により解明した(J. Phys. Chem. A, 125, 4534 (2021))。3) 昨年度とは異なる設計指針により、10^8 s^-1を超える世界最速レベルのRISCを実現した(Appl. Phys. Express, 14, 071003 (2021))。4) TADF材料の設計を、これまでΔEstとf値の観点からスクリーニング手法を構築してきたが失敗に終わる場合も多かった。今回、その原因となる、スピン軌道相互作用、分子振動の影響、無輻射失活、複数準位の考慮、を含めた包括的な計算手法の開発に成功した(J. Phys. Chem. A, 125 9000 (2021))。5) 英国、ドイツ、中国、韓国との共同研究を進めた(J. Org. Chem., 86, 11531 (2021); Beilstein J. Org. Chem., 17, 2894 (2021); Adv. Sci., 2106018 (2022))。また、学内共同研究も進めた(J. Am. Chem. Soc., 143, 17388 (2021))。6) これまでの共同研究に加え、今回、上記4)の手法を三ツ沼グループとの共同研究に展開した。また、領域代表の今堀を中心に、班長の小堀と梶とで、領域のコンセプトを総説としてまとめた(Acc. Mater. Res., 2, 501 (2021))。

Current Status of Research Progress
Current Status of Research Progress

1: Research has progressed more than it was originally planned.

Reason

1) El-sayed則に反するため、従来の常識では起こりえないと考えられていたCT性三重項からCT性一重項へのRISCが極めて効率よくRISCが起こることを実験的に示し、その原因が、動的・静的ゆらぎ効果にあることを解明したこと
2) 振動子強度がゼロで光らないと考えられる分子に対し、実験的に発光量子収率100%を得るとともに、その発光が分子振動に起因していることを明らかにしたこと
3) 昨年度のtFFO設計で得られた10^7 s^-1のRISC速度定数を、全く異なる分子設計指針により一桁速い10^8 s^-1という極めて速い逆項間交差速度を得たこと
4)さらに、これまでのΔEstとf値ではなく、さらに精密な分子設計を可能にする高速計算手法の開発に成功したこと
以上から当初の計画以上の進展と言える。

Strategy for Future Research Activity

現在のところ問題点等は生じておらず、その意味では計画変更はない。一方、当初の研究内容としては、RISC速度定数の定量的予測のみであったが、これをさらに高度化できたのみならず、RISC、ISC、輻射緩和、無輻射緩和、内部転換といった高次エネルギー準位も含めた発光に関与するすべての準位間の速度定数計算を可能にした。この点を、当初の研究計画に加え、さらに発展させる。また、この研究が、本学術変革領域、三ツ沼グループとの共同研究に有効であることが示されつつあり、その展開も研究計画に加えることとした。

Report

(2 results)
  • 2021 Annual Research Report
  • 2020 Annual Research Report

Research Products

(82 results)

All 2022 2021 2020 Other

All Int'l Joint Research (6 results) Journal Article (28 results) (of which Int'l Joint Research: 10 results,  Peer Reviewed: 28 results,  Open Access: 7 results) Presentation (48 results) (of which Int'l Joint Research: 21 results,  Invited: 25 results)

  • [Int'l Joint Research] University of St Andrews(英国)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] Karlsruher Institut fur Technologie/Julius-Maximilians-Universitat Wurzburg(ドイツ)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] Tsinghua University(中国)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] Kyung Hee University(韓国)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] University of St Andrews(英国)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] Karlsruher Institut fur Technologie(ドイツ)

    • Related Report
      2020 Annual Research Report
  • [Journal Article] Band-like Transport of Charge Carriers in Oriented Two-Dimensional Conjugated Covalent Organic Frameworks2022

    • Author(s)
      Ghosh Samrat、Tsutsui Yusuke、Kawaguchi Takahiro、Matsuda Wakana、Nagano Shusaku、Suzuki Katsuaki、Kaji Hironori、Seki Shu
    • Journal Title

      Chem. Mater.

      Volume: 34 Pages: 736-745

    • DOI

      10.1021/acs.chemmater.1c03533

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Microstructure and Faraday effect of Tb2O3-Al2O3-SiO2-B2O3 Glasses for Fiber Based Magneto-optical Applications2022

    • Author(s)
      Yeming Zhang, Shunsuke Murai, Ayaka Maeno, Hironori Kaji, Masahiro Shimizu, Yasuhiko Shimotsuma, Zhijun Ma, Jianrong Qiu and Katsuhisa Tanaka
    • Journal Title

      Journal of the American Ceramic Society

      Volume: 105 Pages: 1198-1209

    • DOI

      10.1111/jace.18163

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Highly Efficient and Stable Blue Organic Light‐Emitting Diodes based on Thermally Activated Delayed Fluorophor with Donor‐Void‐Acceptor Motif2022

    • Author(s)
      Zhang Dongdong、Wada Yoshimasa、Wang Qi、Dai Hengyi、Fan Tianjiao、Meng Guoyun、Wei Jinbei、Zhang Yuewei、Suzuki Katsuaki、Li Guomeng、Duan Lian、Kaji Hironori
    • Journal Title

      Advanced Science

      Volume: 9 Pages: 2106018-2106018

    • DOI

      10.1002/advs.202106018

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Truxenone Triimide: Two‐Dimensional Molecular Arrangements of Triangular Molecules for Air Stable n‐Type Semiconductors2022

    • Author(s)
      Kumar Sharvan、Koo Yun Hee、Higashino Tomohiro、Matsuda Wakana、Ghosh Samrat、Tsutsui Yusuke、Suda Masayuki、Imahori Hiroshi、Suzuki Katsuaki、Kaji Hironori、Seki Shu
    • Journal Title

      Adv. Electron. Mater.

      Volume: - Pages: 2101390-2101390

    • DOI

      10.1002/aelm.202101390

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Effect of a twin-emitter design strategy on a previously reported thermally activated delayed fluorescence organic light-emitting diode2021

    • Author(s)
      Crovini Ettore、Zhang Zhen、Kusakabe Yu、Ren Yongxia、Wada Yoshimasa、Naqvi Bilal A、Sahay Prakhar、Matulaitis Tomas、Diesing Stefan、Samuel Ifor D W、Br?tting Wolfgang、Suzuki Katsuaki、Kaji Hironori、Br?se Stefan、Zysman-Colman Eli
    • Journal Title

      Beilstein J. Org. Chem.

      Volume: 17 Pages: 2894-2905

    • DOI

      10.3762/bjoc.17.197

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] <i>N</i>-Adamantylphthalimide-based Thermally Activated Delayed Fluorescence Emitter for Solution-processed Organic Light-emitting Diodes2021

    • Author(s)
      Shibano Masaya、Suzuki Katsuaki、Kaji Hironori、Takano Toshiyuki
    • Journal Title

      Chem. Lett.

      Volume: 50 Issue: 12 Pages: 1953-1955

    • DOI

      10.1246/cl.210446

    • NAID

      130008131975

    • ISSN
      0366-7022, 1348-0715
    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Near-Unity Singlet Fission on a Quantum Dot Initiated by Resonant Energy Transfer2021

    • Author(s)
      J. Zhang, H. Sakai, K. Suzuki, T. Hasobe, N. V. Tkachenko, I. Chang, K. Hyeon-Deuk, H. Kaji, T. Teranishi, and M. Sakamoto
    • Journal Title

      Journal of the American Chemical Society

      Volume: 143 Pages: 17388-17394

    • DOI

      10.1021/jacs.1c04731

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Theoretical Determination of Rate Constants from Excited States: Application to Benzophenone2021

    • Author(s)
      Katsuyuki Shizu、Hironori Kaji
    • Journal Title

      J. Phys. Chem. A

      Volume: 125 Pages: 9000-9010

    • DOI

      10.1021/acs.jpca.1c06165

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Multichromophore Molecular Design for Efficient Thermally Activated Delayed Fluorescence Emitters with Near-Unity Photoluminescence Quantum Yields2021

    • Author(s)
      Chen, D., Kusakabe, Y., Ren, Y., Sun, D., Rajamalli, P., Wada, Y., Suzuki, K., Kaji, H. and Zysman-Colman, E.
    • Journal Title

      J. Org. Chem.

      Volume: 86 Pages: 11531-11544

    • DOI

      10.1021/acs.joc.1c01101

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Exact Solution of Kinetic Analysis for Thermally Activated Delayed Fluorescence Materials2021

    • Author(s)
      Tsuchiya, Y., Diesing, S., Bencheikh, F., Wada, Y., dos Santos, PL., Kaji, H., Zysman-Colman, E., Samuel, IDW. and Adachi, C.
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 125 Pages: 8074-8089

    • DOI

      10.1021/acs.jpca.1c04056

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Manipulation of Charge-Transfer States by Molecular Design: Perspective from “Dynamic Exciton”2021

    • Author(s)
      Imahori Hiroshi、Kobori Yasuhiro、Kaji Hironori
    • Journal Title

      Acc. Mater. Res.

      Volume: 2 Pages: 501-514

    • DOI

      10.1021/accountsmr.1c00045

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Efficient blue thermally activated delayed fluorescence emitters showing very fast reverse intersystem crossing2021

    • Author(s)
      Ren, Y., Wada, Y., Suzuki, K., Kusakabe, Y., Geldsetzer, J. and Kaji, H.
    • Journal Title

      Appl. Phys. Express

      Volume: 14 Pages: 0710031-5

    • DOI

      10.35848/1882-0786/ac06df

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Vibration Accelerates Charge Transfer Emission in a Highly Twisted Blue Thermally Activated Delayed Fluorescence Material2021

    • Author(s)
      Wada, Y., Shizu, K. and Kaji, H.
    • Journal Title

      J. Phys. Chem. A

      Volume: 125 Pages: 4534-4539

    • DOI

      10.1021/acs.jpca.0c11478

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Acceleration of Reverse Intersystem Crossing using Different Types of Charge Transfer States2021

    • Author(s)
      Wada, Y., Nakagawa, H. and Kaji, H.
    • Journal Title

      Chem. Asian J.

      Volume: 16 Pages: 1073-1076

    • DOI

      10.1002/asia.202100091

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Efficient Direct Reverse Intersystem Crossing between Charge Transfer-Type Singlet and Triplet States in a Purely Organic Molecule2021

    • Author(s)
      Wada, Y., Wakisaka, Y. and Kaji, H.
    • Journal Title

      ChemPhysChem

      Volume: 22 Pages: 625-632

    • DOI

      10.1002/cphc.202001013

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Comprehensive study on operational lifetime of organic light-emitting diodes: effects of molecular structure and energy transfer2021

    • Author(s)
      Ito, H., Shimizu, T., Wada, Y., Kaji, H. and Fukagawa, H.
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 60

    • DOI

      10.35848/1347-4065/abec51

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Exploring the capability of mayenite (12CaO・7Al2O3) as hydrogen storage material2021

    • Author(s)
      Visbal Heidy、Omura Takuya、Nagashima Kohji、Itoh Takanori、Ohwaki Tsukuru、Imai Hideto、Ishigaki Toru、Maeno Ayaka、Suzuki Katsuaki、Kaji Hironori、Hirao Kazuyuki
    • Journal Title

      Sci. Rep.

      Volume: 11 Pages: 6278-6278

    • DOI

      10.1038/s41598-021-85540-8

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Correlated Triplet Pair Formation Activated by Geometry Relaxation in Directly Linked Tetracene Dimer (5,5′-Bitetracene)2021

    • Author(s)
      Katsuyuki Shizu, Chihaya Adachi, Hironori Kaji
    • Journal Title

      ACS Omega

      Volume: 6 Pages: 2638-2643

    • DOI

      10.1021/acsomega.0c04809

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Synthesis and Characterization of 5,5′-Bitetracene2021

    • Author(s)
      Mamada Masashi、Goushi Kenichi、Nakamura Ryota、Kaji Hironori、Adachi Chihaya
    • Journal Title

      Chem. Lett.

      Volume: 50 Issue: 4 Pages: 800-803

    • DOI

      10.1246/cl.200909

    • NAID

      130008025831

    • ISSN
      0366-7022, 1348-0715
    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Thiophene‐Fused Naphthodiphospholes: Modulation of the Structural and Electronic Properties of Polycyclic Aromatics by Precise Fusion of Heteroles2021

    • Author(s)
      Ishida Keiichi、Higashino Tomohiro、Wada Yoshimasa、Kaji Hironori、Saeki Akinori、Imahori Hiroshi
    • Journal Title

      Chempluschem

      Volume: 86 Pages: 130-136

    • DOI

      10.1002/cplu.202000800

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Tris(triazolo)triazine-based emitters for solution-processed blue thermally activated delayed fluorescence organic light-emitting diodes2020

    • Author(s)
      Fabian, H., Crovini, E., Wada, Y., Kaji, H., Brase S. and Zysman-Colman, E.
    • Journal Title

      Mater. Adv.

      Volume: 1

    • DOI

      10.1039/d0ma00659a

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Conformation Control of Iminodibenzyl-Based Thermally Activated Delayed Fluorescence Material by Tilted Face-to-Face Alignment With Optimal Distance (tFFO) Design2020

    • Author(s)
      Kusakabe, Y., Wada, Y., Nakagawa, H., Shizu, K. and Kaji, H.
    • Journal Title

      Front. Chem.

      Volume: 8

    • DOI

      10.3389/fchem.2020.00530

    • NAID

      120006878512

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Organic light emitters exhibiting very fast reverse intersystem crossing2020

    • Author(s)
      Wada, Y., Nakagawa, H., Matsumoto, S., Wakisaka, Y. and Kaji, H.
    • Journal Title

      Nat. Photon.

      Volume: 14 Pages: 643-649

    • DOI

      10.1038/s41566-020-0667-0

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Lamellar Structure in Alanine-Glycine Copolypeptides Studied by Solid-State NMR Spectroscopy: A Model for the Crystalline Domain of Bombyx mori Silk Fibroin in Silk II Form2020

    • Author(s)
      T. Asakura, A. Aoki, K. Komatsu, C. Ito, I. Suzuki, A. Naito, H. Kaji
    • Journal Title

      Biomacromolecules

      Volume: 21 Pages: 3102-3111

    • DOI

      10.1021/acs.biomac.0c00486

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Visual Understanding of Vibronic Coupling and Quantitative Rate Expression for Singlet Fission in Molecular Aggregates2020

    • Author(s)
      Katsuyuki Shizu, Chihaya Adachi, Hironori Kaji
    • Journal Title

      Bull. Chem. Soc. Jpn.

      Volume: 93 Issue: 11 Pages: 1305-1313

    • DOI

      10.1246/bcsj.20200159

    • NAID

      130007939769

    • ISSN
      0009-2673, 1348-0634
    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Identification of Prime Factors to Maximize the Photocatalytic Hydrogen Evolution of Covalent Organic Frameworks2020

    • Author(s)
      Ghosh, S., Nakada, A., Springer, M.A., Kawaguchi, T., Suzuki, K., Kaji, H., Baburin, I., Kuc, A., Heine, T., Suzuki, H., Abe, R. and Seki, S.
    • Journal Title

      Journal of the American Chemical Society

      Volume: - Pages: 9752-9762

    • DOI

      10.1021/jacs.0c02633

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Thermally Activated Delayed Fluorescence Benzyl Cellulose Derivatives for Nondoped Organic Light-Emitting Diodes2020

    • Author(s)
      Shibano, M., Ochiai, H., Suzuki, K., Kamitakahara, H., Kaji, H. and Takano, T
    • Journal Title

      Macromolecules

      Volume: - Pages: 2864-2873

    • DOI

      10.1021/acs.macromol.9b02644

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effect of Vibronic Coupling on Correlated Triplet Pair Formation in the Singlet Fission Process of Linked Tetracene Dimers2020

    • Author(s)
      Katsuyuki Shizu, Chihaya Adachi, Hironori Kaji
    • Journal Title

      J. Phys. Chem. A

      Volume: 124 Pages: 3641-3651

    • DOI

      10.1021/acs.jpca.0c03041

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Presentation] 材料スクリーニングのための高速かつ定量的な電子遷移速度定数計算手法の開発とベンゾフェノンの光励起状態への応用2022

    • Author(s)
      志津 功将, 梶 弘典
    • Organizer
      2022年応用物理学会春季講演会
    • Related Report
      2021 Annual Research Report
  • [Presentation] マルチスケールシミュレーションによるドープ系有機EL発光層の電荷輸送解析2022

    • Author(s)
      佐藤 弘毅, 森脇 千騎, 上田 駿, 久保 勝誠, 梶 弘典
    • Organizer
      2022年応用物理学会春季講演会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 時間分解EPR法による熱活性化遅延蛍光分子の励起状態の解析2022

    • Author(s)
      勝平 譲治,日下部 悠,和田 啓幹,菅野 奈都子,Yongxia Ren,梶 弘典,小堀 康博
    • Organizer
      日本化学会第102春季年会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 効率的な材料スクリーニングのための電子遷移速度定数計算手法の開発とベンゾフェノンの光励起状態への応用2022

    • Author(s)
      志津 功將,梶 弘典
    • Organizer
      日本化学会第102春季年会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 高性能有機EL実現のための分子デザインと精密解析2022

    • Author(s)
      梶 弘典
    • Organizer
      日本化学会第102春季年会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] Multiscale Charge Transport Simulation and in Silico Material Design for Highly-Efficient OLEDs2021

    • Author(s)
      Hironori Kaji
    • Organizer
      Society for Information Display (SID) Virtual Display Week International Symposium 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] In silico Material Design and Realization of Highly-Efficient Organic Light-Emitting Diodes2021

    • Author(s)
      Hironori Kaji
    • Organizer
      239th ECS Meeting
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Structural Analysis of Organic Semiconducting Materials Using Solid-State NMR2021

    • Author(s)
      katsuaki Suzuki, Hironori kaji
    • Organizer
      239th ECS Meeting
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 一重項励起子分裂速度の定量的予測2021

    • Author(s)
      志津功將,安達千波矢,梶弘典
    • Organizer
      日本コンピュータ化学会 2021春季年会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 有機EL素子の高効率化に資するマルチスケール電荷輸送シミュレーションとin silico材料設計2021

    • Author(s)
      梶 弘典
    • Organizer
      映像情報メディア学会 研究会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] In Silico Material Design and Multiscale Charge Transport Simulation for OLEDs2021

    • Author(s)
      Hironori Kaji
    • Organizer
      SPIE Optics+Photonics Conference2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 計算科学に基づく分子・デバイスデザイン:高特性有機EL材料・デバイスの探索と実現2021

    • Author(s)
      梶 弘典
    • Organizer
      第52回構造有機化学若手の会夏の学校
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] Material Design Realizing Ultrafast Reverse Intersystem Crossing in Purely Organic Emitter and Quantitative Prediction of Rate Constants for All Types of Electronic Transitions2021

    • Author(s)
      Hironori Kaji
    • Organizer
      The 13th Asian Conference on Organic Electronics (A-COE2021)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] A Molecular Design Achieving Very Fast Reverse Intersystem Crossing2021

    • Author(s)
      Yongxia Ren, Yoshimasa Wada, Katsuaki Suzuki, Yu Kusakabe, Jan Geldsetzer, Hironori Kaji
    • Organizer
      The 13th Asian Conference on Organic Electronics (A-COE2021)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] A New Molecular Design Realizing Very Fast Reverse Intersystem Crossing2021

    • Author(s)
      Yu Kusakabe, Yoshimasa Wada, Hiromichi Nakagawa, Katsuyuki Shizu, Hironori Kaji
    • Organizer
      The 13th Asian Conference on Organic Electronics (A-COE2021)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Low-Cost and Quantitative Prediction of Rate Constants: Application to Decay Mechanism of Benzophenone2021

    • Author(s)
      Katsuyuki Shizu, Hironori Kaji
    • Organizer
      The 13th Asian Conference on Organic Electronics (A-COE2021)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Quantitative Prediction of Internal Conversion Rate Constant for the Screening of Singlet Fission Materials2021

    • Author(s)
      Katsuyuki Shizu, Chihaya Adachi, Hironori Kaji
    • Organizer
      The 13th Asian Conference on Organic Electronics (A-COE2021)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 主成分分析を用いた固体NMRアレイスペクトルのノイズ低減による構造解析2021

    • Author(s)
      日下 康成,長谷川 健,梶 弘典
    • Organizer
      第70回高分子討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 高性能TADF 型有機 EL を実現する多機能性ホール輸送材料とマルチスケールシミュレーションによる定量的解析2021

    • Author(s)
      長村 夏生, 笹部 久宏, 佐藤 弘毅, 伊藤 望, 鎌田 嵩弘, 荒木 卓, 阿部 翔希, 鮏川 慶仁, 横山 大輔, 梶 弘典, 城戸 淳二
    • Organizer
      2021年応用物理学会秋季講演会
    • Related Report
      2021 Annual Research Report
  • [Presentation] 固体 NMR を用いた有機半導体材料の分子配向解析2021

    • Author(s)
      鈴木 克明, 梶 弘典
    • Organizer
      2021年光化学討論会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 高性能 TADF 材料の開発と有機 EL デバイス創製2021

    • Author(s)
      梶 弘典
    • Organizer
      2021年光化学討論会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 時間分解 EPR 法による熱活性化遅延蛍光分子の励起状態の解析2021

    • Author(s)
      勝平 譲治,日下部 悠,和田 啓幹,菅野 奈都子,Ren YONGXIA,梶 弘典,小堀 康博
    • Organizer
      2021年光化学討論会
    • Related Report
      2021 Annual Research Report
  • [Presentation] Solid-state NMR analysis of materials in organic semiconductors2021

    • Author(s)
      katsuaki Suzuki, Hironori kaji
    • Organizer
      The 11th International Conference on Flexible and Printed Electronics (ICFPE 2021)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Design and realization of excellent emitters in OLEDs: the dynamic effects2021

    • Author(s)
      Hironori Kaji
    • Organizer
      The 11th International Conference on Flexible and Printed Electronics (ICFPE 2021)
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 有機発光材料の分子設計と有機ELデバイスの精密解析2021

    • Author(s)
      梶 弘典
    • Organizer
      有機エレクトロニクス材料研究会 JOEMアカデミー 2021
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] エキシトンの動的効果による有機EL特性の向上2021

    • Author(s)
      梶 弘典
    • Organizer
      近畿化学協会 専門部会講演会 機能性色素部会第104回例会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] 計算科学に基づく分子・デバイスデザイン:高性能有機 EL の探索と実現2021

    • Author(s)
      梶 弘典
    • Organizer
      Frontier Chemistry Center講演会
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] ドナー・アクセプター直交型TADF分子における高効率発光メカニズム解析2021

    • Author(s)
      和田 啓幹, 脇坂 安晃, 志津 功將, 梶 弘典
    • Organizer
      「有機EL討論会」第33回例会・15周年記念公開シンポジウム
    • Related Report
      2021 Annual Research Report
  • [Presentation] Thioxanthone-based efficient blue thermally activated delayed fluorescence emitter showing very fast reverse intersystem crossing2021

    • Author(s)
      Yongxia Ren, Yoshimasa Wada, Katsuaki Suzuki, Yu Kusakabe, Jan Geldsetzer, Hironori Kaji
    • Organizer
      「有機EL討論会」第33回例会・15周年記念公開シンポジウム
    • Related Report
      2021 Annual Research Report
  • [Presentation] 高速かつ定量的な電子遷移速度定数計算手法の開発とベンゾフェノンの光励起状態への応用2021

    • Author(s)
      志津 功將, 梶 弘典
    • Organizer
      「有機EL討論会」第33回例会・15周年記念公開シンポジウム
    • Related Report
      2021 Annual Research Report
  • [Presentation] 高性能有機EL材料・デバイスの探索と実現2021

    • Author(s)
      梶 弘典
    • Organizer
      第15回 物性科学領域横断研究会 (領域合同研究会)
    • Related Report
      2021 Annual Research Report
    • Invited
  • [Presentation] Achieving very fast reverse intersystem crossing by heavy atom effect2021

    • Author(s)
      Yongxia Ren, Yoshimasa Wada, Katsuaki Suzuki, Yu Kusakabe, Jan Geldsetzer,Hironori Kaji
    • Organizer
      The 6th International TADF Workshop
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 高性能有機EL材料・デバイスの探索と実現2021

    • Author(s)
      Katsuyuki Shizu, Chihaya Adachi, Hironori Kaji
    • Organizer
      Pacifichem 2021
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 一重項励起子分裂速度の定量的予測と分子設計2021

    • Author(s)
      志津 功將,安達 千波矢,梶 弘典
    • Organizer
      日本化学会第101春季年会
    • Related Report
      2020 Annual Research Report
  • [Presentation] In silico material design for OLEDs realizing very fast reverse intersystem crossing2020

    • Author(s)
      Hironori Kaji
    • Organizer
      SPIE Optics+Photonics Conference2020
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 有機発光材料の分子設計と有機ELデバイスの精密解析2020

    • Author(s)
      梶 弘典
    • Organizer
      有機エレクトロニクス材料研究会 JOEMアカデミー 2020第1回
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 有機EL発光材料における逆項間交差の高速化に向けて2020

    • Author(s)
      梶 弘典
    • Organizer
      第69回高分子討論会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] TADF: High-throughput computational screening of highly efficient emitters for OLEDs2020

    • Author(s)
      Hironori Kaji
    • Organizer
      Indian Institute of Science (IISc) OLED Webinar
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Material design realizing very fast reverse intersystem crossing in purely organic emitter2020

    • Author(s)
      Hironori Kaji
    • Organizer
      The 12th Asian Conference on Organic Electronics (A-COE2020)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] In silico material design and DNP-NMR analysis of highly-efficient organic light-emitting diodes2020

    • Author(s)
      Hironori Kaji
    • Organizer
      4th International Caparica Conference on Chromogenic and Emissive Materials (IC3EM2020)
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 電荷輸送マルチスケールシュミレーション・量子化学を用いた有機EL発光材料のハイスループット検索2020

    • Author(s)
      梶 弘典
    • Organizer
      近畿化学協会 コンピュータ化学部会第108回例会 テーマ:有機電子材料の開発と計算化学
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Multiscale simulation of charge transport in host-guest-based emission layer of OLEDs2020

    • Author(s)
      Kazuki Moriwaki,Shosei Kubo ,Hironori Kaji
    • Organizer
      The 5th International TADF Workshop
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Enhanced TADF characteristics by conformation control based on tilted face-to-face alignment with optimal distance (tFFO) design2020

    • Author(s)
      Yu Kusakabe,Yoshimasa Wada,Hiromichi Nakagawa,Katsuyuki Shizu,Hironori Kaji
    • Organizer
      The 5th International TADF Workshop
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical Investigation of Singlet Fission Process of Tetracene-Based Molecules2020

    • Author(s)
      Katsuyuki Shizu,Chihaya Adachi,Hironori Kaji
    • Organizer
      The 5th International TADF Workshop
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Robust molecular design for ultrafast reverse intersystem crossing2020

    • Author(s)
      Yoshimasa Wada, Hiromichi Nakagawa, Soma Matsumoto, Yasuaki Wakisaka, Hironori Kaji
    • Organizer
      The 5th International TADF Workshop
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Tilted face-to-face alignment with optimal distance (tFFO)設計指針に基づいたイミノジベンジル骨格含有熱活性化遅延蛍光材料の立体配座制御2020

    • Author(s)
      日下部 悠 , 和田 啓幹 , 中川 博道 , 志津 功將 , 梶 弘典
    • Organizer
      「有機EL討論会」第31回例会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 物理シミュレーションと機械学習を用いた有機EL材料の探索とデバイス化2020

    • Author(s)
      梶 弘典
    • Organizer
      高分子学会20-1有機エレクトロニクス研究会 テーマ:AI LOVE Yield Outstanding-有機エレクトロニクス分野でAIを活用する!
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 有機ELのイノベーション:材料開発・デバイス基礎科学とDNPをはじめとするNMRのこれからの貢献2020

    • Author(s)
      梶 弘典
    • Organizer
      高分子学会20-1NMR研究会
    • Related Report
      2020 Annual Research Report
    • Invited

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Published: 2020-11-24   Modified: 2022-12-28  

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