FUJII Mikiya 藤井幹也

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Fujii Mikiya 藤井幹也

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Researcher Number	20582688
Other IDs
Affiliation (Current)	2025: 奈良先端科学技術大学院大学, データ駆動型サイエンス創造センター, 教授
Affiliation (based on the past Project Information) *help	2021 – 2022: 奈良先端科学技術大学院大学, 先端科学技術研究科, 教授 2012 – 2015: 東京大学, 工学(系)研究科(研究院), 助教
Review Section/Research Field	Principal Investigator 0501:Physical chemistry, functional solid state chemistry, organic chemistry, polymers, organic materials, biomolecular chemistry, and related fields / Physical chemistry
Keywords	Principal Investigator データ駆動型科学 / 第一原理計算 / 光触媒 / プロセス・インフォマティクス / マテリアルズ・インフォマティクス / 合成プロセス / 高分子 / 機械学習 / 結晶構造予測 / コポリマー合成 … More / 無機結晶材料 / 生成モデル / 電荷分離 / 電荷移動 / エキシトン / 反応動力学計算 / 電荷再結合 / 非断熱ダイナミクス / 電子移動反応 / 非断熱化学反応 / 電荷移動反応 / 電子状態計算 / 有機薄膜太陽電池 Less

Research Projects
(2 results)
Research Products
(51 results)

Materials discovery through integration of heterogeneous material dataPrincipal Investigator
- Principal Investigator
  
  Fujii Mikiya
- Project Period (FY)
  2021 – 2022
- Research Category
  
  Grant-in-Aid for Research Activity Start-up
- Review Section
  
  0501:Physical chemistry, functional solid state chemistry, organic chemistry, polymers, organic materials, biomolecular chemistry, and related fields
- Research Institution
  Nara Institute of Science and Technology
Optimization of power conversion efficiencies of organic photovoltaics by tuning of nanoscale morphologyPrincipal Investigator
- Principal Investigator
  
  Fujii Mikiya
- Project Period (FY)
  2012 – 2015
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  The University of Tokyo

All 2023 2022 2021 2016 2015 2014 2013 2012 Other

All Journal Article Presentation Book

[Book] Physical Model for Interfacial Carrier Dynamics" in Solar to Chemical Energy Conversion; Theory and Application (Eds. Masakazu Sugiyama, Katsushi Fujii and Shinichiro Nakamura)2016
- Author(s)
  Mikiya Fujii, Ryota Jono, and Koichi Yamashita
- Publisher
  Springer International Publishing
- Data Source
  KAKENHI-PROJECT-24750012
[Journal Article] Extrapolation performance improvement by quantum chemical calculations for machine-learning-based predictions of flow-synthesized binary copolymers2023
- Author(s)
  Shogo Takasuka, Shunto Oikawa, Takayoshi Yoshimura, Sho Ito, Yosuke Harashima, Tomoaki Takayama, Shigehito Asano, Akira Kurosawa, Tetsunori Sugawara, Miho Hatanaka, Tomoyuki Miyao, Takamitsu Matsubara, Yu-ya Ohnishi, Hiroharu Ajiro and Mikiya Fujii
- Journal Title
  
  Digital Discovery
  
  Volume: － Issue: 3 Pages: 809-818
- DOI
  10.1039/d2dd00144f
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21K20537
[Journal Article] Significance of materials informatics and the development of new materials2022
- Author(s)
  Mikiya Fujii
- Journal Title
  
  JSAP Review
  
  Volume: 2022 Issue: 0 Pages: n/a
- DOI
  10.11470/jsaprev.220416
- ISSN
  2437-0061
- Language
  English
- Data Source
  KAKENHI-PROJECT-21K20537
[Journal Article] Photon-absorbing charge-bridging states in organic bulk heterojunctions consisting of diketopyrrolopyrrole derivatives and PCBM2016
- Author(s)
  Mikiya Fujii, Woong Shin, Takuma Yasuda, and Koichi Yamashita
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 18 Issue: 14 Pages: 9514-9523
- DOI
  10.1039/c5cp06183k
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24750012, KAKENHI-PROJECT-25708032, KAKENHI-PROJECT-15H03764
[Journal Article] Dipole Analyses for Short-Circuit Current in Organic Photovoltaic Devices of Diketopyrrolopyrrole-Based Donor and PCBM2016
- Author(s)
  Shohei Koda, Mikiya Fujii, Shintaro Hatamiya, Koichi Yamashita
- Journal Title
  
  Theoretical Chemistry Accounts
  
  Volume: 135 Issue: 5 Pages: 115-124
- DOI
  10.1007/s00214-016-1875-z
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24750012, KAKENHI-PROJECT-15H03764
[Journal Article] Quantum-classical correspondence in steady states of nonadiabatic systems2015
- Author(s)
  Mikiya Fujii and Koichi Yamashita
- Journal Title
  
  AIP Conf. Proc.
  
  Volume: 1702 Pages: 090051-090051
- DOI
  10.1063/1.4938859
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24750012
[Journal Article] Energy Alignment of Frontier Orbitals and Suppression of Charge Recombinations in P3HT/SWNT2015
- Author(s)
  Katsuhiko Nishimra, Mikiya Fujii, Ryota Jono, and Koichi Yamashita
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 119 Issue: 47 Pages: 26258-26265
- DOI
  10.1021/acs.jpcc.5b06876
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24750012, KAKENHI-PROJECT-15H03764
[Journal Article] Semiclassical quantization of nonadiabatic systems with hopping periodic orbits2015
- Author(s)
  Mikiya Fujii and Koichi Yamashita
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 142 Issue: 7
- DOI
  10.1063/1.4907910
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-24750012
[Journal Article] 有機系太陽電池の電荷分離ダイナミクス2013
- Author(s)
  藤井幹也，山下晃一
- Journal Title
  
  化学
  
  Volume: 68 Pages: 78-79
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] ラジカル重合反応におけるフロー合成プロセスのベイズ最適化2023
- Author(s)
  伊藤翔、高須賀聖五、及川駿登、原嶋庸介、高山大鑑、Aniruddha Nag、脇内新樹、菅原哲徳、畑中美穂、宮尾知幸、松原崇充、大西裕也、網代広治、藤井幹也
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-21K20537
[Presentation] フロー合成法による重合反応精密制御に向けたプロセス・インフォマティクス2023
- Author(s)
  藤井幹也
- Organizer
  Nanotech展2023
- Data Source
  KAKENHI-PROJECT-21K20537
[Presentation] フロー合成したコポリマーに対する機械学習予測の量子化学計算による外挿性向上2023
- Author(s)
  高須賀聖五、及川駿登、吉村誠慶、伊藤翔、原嶋庸介、高山大鑑、浅野重人、黒澤哲、菅原哲徳、畑中美穂、宮尾知幸、松原崇充、大西裕也、網代広治、藤井幹也
- Organizer
  日本化学会第103春季年会
- Data Source
  KAKENHI-PROJECT-21K20537
[Presentation] マテリアルズ・インフォマティクスからプロセス・インフォマティクスへ2023
- Author(s)
  藤井幹也
- Organizer
  日本化学会第103春季年会
- Invited
- Data Source
  KAKENHI-PROJECT-21K20537
[Presentation] Quantum chemistry calculations improve machine-learning-based predictions of flow-synthesized binary copolymers2023
- Author(s)
  Mikiya Fujii
- Organizer
  9th French-Japanese Workshop on Computational Methods in Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K20537
[Presentation] 機械学習による水分解光触媒の水素発生量及び酸素発生量の予測2022
- Author(s)
  加納吏宮、原嶋庸介、吉野隼矢、山口友一、工藤昭彦、藤井幹也
- Organizer
  第24回理論化学討論会
- Data Source
  KAKENHI-PROJECT-21K20537
[Presentation] 材料開発における機械学習・深層学習2022
- Author(s)
  藤井幹也
- Organizer
  情報論的学習理論と機械学習研究会（IBISML48）
- Invited
- Data Source
  KAKENHI-PROJECT-21K20537
[Presentation] マテリアルズ・インフォマティクスによる新材料設計2021
- Author(s)
  藤井幹也
- Organizer
  日本コンピュータ化学会　2021年秋季年会
- Invited
- Data Source
  KAKENHI-PROJECT-21K20537
[Presentation] Charge separation pathway on electronically excited states of PCBM/P3HT interfaces2016
- Author(s)
  Mikiya Fujii and Koichi Yamashita
- Organizer
  Energy Materials Nanotechnology 2016
- Place of Presentation
  Prague, Czech republic
- Year and Date
  2016-06-21
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 解離反応：クラスターの蒸発解離と有機薄膜太陽電池における電子正孔解離2016
- Author(s)
  藤井幹也
- Organizer
  研究交流会「理論分子科学・分子非線形科学のこれまでとこれから」
- Place of Presentation
  東京都目黒区，東京大学
- Year and Date
  2016-03-05
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 有機薄膜太陽電池P3HT/PCBM界面の電子励起状態における電荷分離機構の計算化学的考察2016
- Author(s)
  藤井幹也
- Organizer
  化学反応経路探索のニューフロンティア2016
- Place of Presentation
  京都府京都市，京都教育文化センター
- Year and Date
  2016-09-12
- Invited
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 有機薄膜太陽電池の創電機構に関する理論化学的研究2016
- Author(s)
  藤井幹也
- Organizer
  文部科学省「エネルギーの高効率な創出，変換・貯蔵，利用の新規基盤技術の開発」第2回公開シンポジウム
- Place of Presentation
  愛知県岡崎市，分子科学研究所
- Year and Date
  2016-03-07
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] Computational description of charge dissociation in organic photovoltaics2016
- Author(s)
  藤井幹也，山下晃一
- Organizer
  joint- symposium on theoretical and computational science of complex systems
- Place of Presentation
  京都府京都市，京都大学福井謙一センター
- Year and Date
  2016-10-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 非断熱経路積分法入門とサーフィスホッピング軌道に関する考察2015
- Author(s)
  藤井幹也
- Organizer
  研究会「非断熱量子動力学とその周辺」
- Place of Presentation
  東京都目黒区，東京大学
- Year and Date
  2015-09-20
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 有機薄膜太陽電池の電荷再結合に分子軌道の非局在化が与える影響2015
- Author(s)
  星野聖良，藤井幹也，山下晃一
- Organizer
  第9回分子科学討論会2015
- Place of Presentation
  東京都目黒区，東京工業大学
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] Nonadiabatic Path Integral and Semiclassical Quantization with Periodic Hopping Orbits2015
- Author(s)
  Mikiya Fujii
- Organizer
  Quantum Reactive Scattering 2015 (QRS 13th edition)
- Place of Presentation
  Salamanca, Spain
- Year and Date
  2015-06-06
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 有機薄膜太陽電池のモルフォロジーと変換効率に関する理論的研究2015
- Author(s)
  川嶋英佑，藤井幹也，山下晃一
- Organizer
  第9回分子科学討論会2015
- Place of Presentation
  東京都目黒区，東京工業大学
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 非断熱量子準位の古典的軌道による理解2015
- Author(s)
  藤井幹也
- Organizer
  第38回ケムインフォマティクス討論会
- Place of Presentation
  東京都文京区，東京大学
- Year and Date
  2015-10-08
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] ホッピング周期軌道による非断熱系の半古典量子化2015
- Author(s)
  藤井幹也
- Organizer
  数学協働プログラム，大自由度分子系における化学反応機序の理解と制御
- Place of Presentation
  北海道札幌市，北海道大学
- Year and Date
  2015-10-30
- Invited
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 非断熱経路積分のエーレンフェスト法への発展2015
- Author(s)
  藤井幹也，山下晃一
- Organizer
  第１8回理論化学討論会
- Place of Presentation
  大阪府豊中市，大阪大学
- Year and Date
  2015-05-20
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 有機系太陽電池 PTB/PCBM界面での電荷移動型励起子2015
- Author(s)
  村岡梓，藤井幹也，三嶋謙二，城野亮太，山下晃一
- Organizer
  第9回分子科学討論会2015
- Place of Presentation
  東京都目黒区，東京工業大学
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 有機薄膜太陽電池のモルフォロジーと変換効率に関する理論的研究2014
- Author(s)
  川嶋英佑，藤井幹也，山下晃一
- Organizer
  日本化学会第94春季年会 (2014)
- Place of Presentation
  名古屋大学，愛知県
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 1自由度非断熱系の幾何学的量子化2014
- Author(s)
  藤井幹也，山下晃一
- Organizer
  第１７回理論化学討論会
- Place of Presentation
  名古屋大学
- Year and Date
  2014-05-22
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] Packing effects in charge transfer dynamics in organic molecular heterojunctions consisting of TFB and F8BT2013
- Author(s)
  Mikiya Fujii and Koichi Yamashita
- Organizer
  American Physical Society March Meeting 2013
- Place of Presentation
  Baltimore, Maryland, US
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 有機薄膜太陽電池(PCBM/P3HT)のπ共役長と分子配向に関する理論的研究2013
- Author(s)
  星野聖良，藤井幹也，山下晃一
- Organizer
  日本化学会第93春季年会
- Place of Presentation
  立命館大学　びわこ・くさつキャンパス
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] Quantum and semiclassical formulations based on overlap integrals for nonadiabatic dynamics: “Rigorous” surface hopping2013
- Author(s)
  Mikiya Fujii
- Organizer
  Quantum Reactive Scattering 2013 (12th edition)
- Place of Presentation
  Bordeaux (France)
- Invited
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] Nanomorphology of the interface between P3HT and SWNT2013
- Author(s)
  Katsuhiko Nishimra, Mikiya Fujii, Ryota Jono, and Koichi Yamashita
- Organizer
  American Physical Society March Meeting 2013
- Place of Presentation
  Baltimore, Maryland, US
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] Quantum and semiclassical formulations based on overlap integrals for nonadiabatic dynamics: “Rigorous” surface hopping2013
- Author(s)
  藤井幹也
- Organizer
  Quantum Reactive Scattering 2013
- Place of Presentation
  Bordeaux, France
- Invited
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] カーボンナノチューブ・ポリチオフェン界面構造の半経験的分子軌道法による分析2012
- Author(s)
  西村亮彦，城野亮太，藤井幹也，山下晃一
- Organizer
  第６回分子科学討論会
- Place of Presentation
  東京大学本郷キャンパス
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 有機薄膜半導体界面(TFB/F8BT)における電荷移動反応の分子配向依存性2012
- Author(s)
  藤井幹也，山下晃一
- Organizer
  第６回分子科学討論会
- Place of Presentation
  東京大学本郷キャンパス
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] ポルフィリン/C60誘導体界面における電荷分離速度過程の配向依存性2012
- Author(s)
  永野智也，藤井幹也，城野亮太，山下晃一
- Organizer
  第６回分子科学討論会
- Place of Presentation
  東京大学本郷キャンパス
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 有機薄膜太陽電池の界面における電荷移動の理論的研究
- Author(s)
  星野聖良，藤井幹也，山下晃一
- Organizer
  2014年度電気化学秋季大会
- Place of Presentation
  北海道大学
- Year and Date
  2014-09-27 – 2014-09-28
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] カーボンナノチューブ・ポリチオフェン誘導体界面における電荷分離過程
- Author(s)
  西村亮彦, 藤井幹也, 山下晃一
- Organizer
  第8回分子科学討論会2014
- Place of Presentation
  広島大学
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] PCBM/diketopyrrolopyrrole1e誘導体界面における電荷移動機構に関する理論的研究
- Author(s)
  藤井幹也，Woong Shin，安田琢磨，山下晃一
- Organizer
  第8回分子科学討論会2014
- Place of Presentation
  広島大学
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] Interface structure of P3HT/SWNT blend and charge separation process on it
- Author(s)
  Katsuhiko Nishimra, Ryota Jono, Mikiya Fujii, and Koichi Yamashita
- Organizer
  2015 American Physical Society (APS) March Meeting
- Place of Presentation
  San Antonio, Texas, USA
- Year and Date
  2015-03-02 – 2015-03-06
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 有機薄膜太陽電池（PCBM/DPP誘導体）界面分子の理論的研究
- Author(s)
  幡宮慎太郎，藤井幹也，山下晃一
- Organizer
  日本化学会第95春季年会
- Place of Presentation
  日本大学
- Year and Date
  2015-03-26 – 2015-03-29
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] １自由度非断熱系における量子古典対応
- Author(s)
  藤井幹也
- Organizer
  量子論の理論および実験に関する研究会（QUATUO研究会）
- Place of Presentation
  高知工科大学
- Year and Date
  2015-01-11 – 2015-01-12
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 有機薄膜太陽電池のモルフォロジーと変換効率に関する理論的研究
- Author(s)
  川嶋英佑，藤井幹也，山下晃一
- Organizer
  日本化学会第95春季年会
- Place of Presentation
  日本大学
- Year and Date
  2015-03-26 – 2015-03-29
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] A role of photon absorbing exciplex at organic bulk heterojunctions consisting of diketopyrrolopyrrole derivatives and PCBM
- Author(s)
  Mikiya Fujii
- Organizer
  EMN Summer | Energy Materials Nanotechnology 2014
- Place of Presentation
  Cancun, Mexico
- Year and Date
  2014-06-09 – 2014-06-12
- Invited
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] Semiclassical nonadiabatic dynamics based on onverlap integrals: "rigorous" surface hopping and geometrical quantization
- Author(s)
  Mikiya Fujii
- Organizer
  High Dimensional Quantum Dynamics: Challenges and Opportunities (HDQD 2014)
- Place of Presentation
  Mittelwihr, France
- Year and Date
  2014-09-02 – 2014-09-06
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] 有機系太陽電池ドナー/アクセプター界面での電荷移動型励起子
- Author(s)
  村岡梓，藤井幹也，山下晃一
- Organizer
  第8回分子科学討論会2014
- Place of Presentation
  広島大学
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-24750012
[Presentation] Quantum-classical correspondence in steady states of nonadiabatic systems
- Author(s)
  Mikiya Fujii and Koichi Yamashita
- Organizer
  Computational Chemistry in ICCMSE 2015
- Place of Presentation
  Athene, Greece
- Year and Date
  2015-03-23 – 2015-03-25
- Data Source
  KAKENHI-PROJECT-24750012

FUJII Mikiya 藤井 幹也

Fujii Mikiya 藤井 幹也

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Materials discovery through integration of heterogeneous material dataPrincipal Investigator

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Optimization of power conversion efficiencies of organic photovoltaics by tuning of nanoscale morphologyPrincipal Investigator

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[Book] Physical Model for Interfacial Carrier Dynamics" in Solar to Chemical Energy Conversion; Theory and Application (Eds. Masakazu Sugiyama, Katsushi Fujii and Shinichiro Nakamura)2016

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[Journal Article] Extrapolation performance improvement by quantum chemical calculations for machine-learning-based predictions of flow-synthesized binary copolymers2023

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[Journal Article] Significance of materials informatics and the development of new materials2022

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[Journal Article] Photon-absorbing charge-bridging states in organic bulk heterojunctions consisting of diketopyrrolopyrrole derivatives and PCBM2016

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[Journal Article] Dipole Analyses for Short-Circuit Current in Organic Photovoltaic Devices of Diketopyrrolopyrrole-Based Donor and PCBM2016

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[Journal Article] Quantum-classical correspondence in steady states of nonadiabatic systems2015

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[Journal Article] Energy Alignment of Frontier Orbitals and Suppression of Charge Recombinations in P3HT/SWNT2015

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[Journal Article] Semiclassical quantization of nonadiabatic systems with hopping periodic orbits2015

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[Journal Article] 有機系太陽電池の電荷分離ダイナミクス2013

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[Presentation] ラジカル重合反応におけるフロー合成プロセスのベイズ最適化2023

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[Presentation] フロー合成法による重合反応精密制御に向けた プロセス・インフォマティクス2023

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[Presentation] フロー合成したコポリマーに対する機械学習予測の量子化学計算による外挿性向上2023

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[Presentation] マテリアルズ・インフォマティクスから プロセス・インフォマティクスへ2023

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[Presentation] Quantum chemistry calculations improve machine-learning-based predictions of flow-synthesized binary copolymers2023

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FUJII Mikiya 藤井幹也

Fujii Mikiya 藤井幹也

[Presentation] フロー合成法による重合反応精密制御に向けたプロセス・インフォマティクス2023

[Presentation] マテリアルズ・インフォマティクスからプロセス・インフォマティクスへ2023

[Presentation] 有機薄膜太陽電池のモルフォロジーと変換効率に関する理論的研究2015