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Advanced Electronic Structure Theory Study on Heterogeneous Catalysts and Photofunctional Systems

Research Project

Project/Area Number 20H02718
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 32020:Functional solid state chemistry-related
Research InstitutionOkazaki Research Facilities, National Institutes of Natural Sciences

Principal Investigator

Ehara Masahiro  大学共同利用機関法人自然科学研究機構(岡崎共通研究施設), 計算科学研究センター, 教授 (80260149)

Project Period (FY) 2020-04-01 – 2023-03-31
Project Status Completed (Fiscal Year 2022)
Budget Amount *help
¥17,420,000 (Direct Cost: ¥13,400,000、Indirect Cost: ¥4,020,000)
Fiscal Year 2022: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2021: ¥6,630,000 (Direct Cost: ¥5,100,000、Indirect Cost: ¥1,530,000)
Fiscal Year 2020: ¥5,850,000 (Direct Cost: ¥4,500,000、Indirect Cost: ¥1,350,000)
Keywords量子逆設計理論 / 不均一系触媒 / 合金微粒子 / 担持微粒子触媒 / 燃料電池 / 光機能システム / カーボンナノチューブ / 近赤外発光 / 量子状態理論
Outline of Research at the Start

本研究課題では、複雑・複合系の強相関電子状態を精密に記述する新しい基礎理論の開発を行い、表面量子状態が重要となる不均一系触媒の触媒作用や光機能システム系の物性発現の微視的メカニズムを解明し、その知見に基づいて不均一系触媒および光機能システム系の設計・制御に取り組む。具体的には、合金微粒子の構造と界面ダイナミクスの理論解析およびコロイド凝縮相合金微粒子触媒の研究、大規模強相関電子系の多階層理論の開発および担持金属微粒子触媒の研究、分子励起子ープラズモン系の合理的理論設計法の開発、修飾単層カーボンナノチューブ(SWCNT)の近赤外発光の理論解析に関する研究を実施する。

Outline of Final Research Achievements

In this research project, we have developed fundamental theories to precisely describe and to design the electronic states of complex and composite systems. We also have elucidated the mechanisms of catalytic reactions of heterogeneous catalysts and the physical properties of photofunctional systems where the quantum states play important roles; specifically, (1) structure and catalytic activity of alloy particles (condensed phase and solid surface), (2) catalytic activity of supported metal particle catalysts and copper zeolite catalysts, (3) developments and applications of rational theoretical design methods for molecule-metal nanoparticle systems, and (4) theoretical analysis and design of near-infrared luminescence properties of modified single-walled carbon nanotubes. We have achieved the development of design theories for complex and composite systems and their applications to useful chemical phenomena in real systems.

Academic Significance and Societal Importance of the Research Achievements

本研究課題で取り組んだ不均一系触媒は,社会や産業界において広く利用されている。研究対象としては,化成品合成触媒,自動車排ガス浄化触媒,燃料電池など重要な触媒の基礎研究を実施し,高性能な触媒を開発する上で,重要な知見を得ることができた。修飾単層カーボンナノチューブの近赤外発光は,単一光子源のデバイスやバイオイメージングなどの先端技術への応用が期待されている。本研究課題で開発した量子逆設計理論は,「機能」に注目して分子系を最適化し,設計できることから,本研究で示した局在表面プラズモンの光物性の設計などで有用となる計算科学技術である。今後,様々な分野の学術研究に利用されることが期待できる。

Report

(4 results)
  • 2022 Annual Research Report   Final Research Report ( PDF )
  • 2021 Annual Research Report
  • 2020 Annual Research Report
  • Research Products

    (65 results)

All 2023 2022 2021 2020 Other

All Int'l Joint Research (11 results) Journal Article (38 results) (of which Int'l Joint Research: 23 results,  Peer Reviewed: 38 results,  Open Access: 22 results) Presentation (14 results) (of which Int'l Joint Research: 5 results,  Invited: 12 results) Remarks (2 results)

  • [Int'l Joint Research] University of Padova/University of Parma(イタリア)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] 西安交通大学/武漢大学(中国)

    • Related Report
      2022 Annual Research Report
  • [Int'l Joint Research] Southeastern Louisiana University(米国)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] NANOTEC(タイ)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] Rajamangala University of Technology(タイ)

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

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] Southeastern Louisiana University(米国)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] Czech Academy of Sciences(チェコ)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] Xi'an Jiaotong University(中国)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] Kasetsart University/VISTEC(タイ)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] IIIT Hyderabard(インド)

    • Related Report
      2020 Annual Research Report
  • [Journal Article] Synergistic Surface Modification of Tin?Lead Perovskite Solar Cells2023

    • Author(s)
      Hu Shuaifeng、Zhao Pei、Nakano Kyohei、Oliver Robert D. J.、Pascual Jorge、Smith Joel A.、Yamada Takumi、Truong Minh Anh、Murdey Richard、Shioya Nobutaka、Hasegawa Takeshi、Ehara Masahiro、Johnston Michael B.、Tajima Keisuke、Kanemitsu Yoshihiko、Snaith Henry J.、Wakamiya Atsushi
    • Journal Title

      Advanced Materials

      Volume: 35 Issue: 9 Pages: 2208320-2208320

    • DOI

      10.1002/adma.202208320

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Controlling Near-Infrared Photoluminescence Properties of Single-Walled Carbon Nanotubes by Substituent Effect in Stepwise Chemical Functionalization2023

    • Author(s)
      Y. Maeda, R. Morooka, P. Zhao, D. Uchida, Y. Konno, M. Yamada, M. Ehara
    • Journal Title

      J. Phys. Chem. C.

      Volume: 127 Issue: 5 Pages: 2360-2370

    • DOI

      10.1021/acs.jpcc.2c06153

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Theoretical Insights into the Support Effect on the NO Activation over Platinum-Group Metal Catalysts2023

    • Author(s)
      P. Zhao, M. Ehara
    • Journal Title

      J. Chem. Phys.

      Volume: 158 Issue: 13

    • DOI

      10.1063/5.0145586

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Single Atom Alloys vs Phase Separated Alloys in Cu, Ag, and Au atoms with Ni(111) and Ni, Pd, and Pt atoms with Cu(111): A Theoretical Exploration2022

    • Author(s)
      J. Yin, M. Ehara, S. Sakaki
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 24 Issue: 17 Pages: 10420-10438

    • DOI

      10.1039/d2cp00578f

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Self‐Regulated Pathway‐Dependent Chirality Control of Silver Nanoclusters2022

    • Author(s)
      T. Nakashima, R. Tanibe, H. Yoshida, M. Ehara, M. Kuzuhara, T. Kawai
    • Journal Title

      Angew. Chem. Int. Ed.

      Volume: 61 Issue: 34

    • DOI

      10.1002/anie.202208273

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Cluster-Geometry-Associated Metal-Metal Bonding in Trimetallic Carbide Clusterfullerenes2022

    • Author(s)
      S. Hu, P. Zhao, B. Li, P. Yu, L. Yang, M. Ehara, P. Jin, T. Akasaka, X. Lu
    • Journal Title

      Inorg. Chem.

      Volume: 61 Issue: 29 Pages: 11277-11283

    • DOI

      10.1021/acs.inorgchem.2c01399

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Substrate-Specific Activation and Long-Range Olefin Migration Catalysis at the Pd Centers in a Porous Metal-Macrocycle Framework2022

    • Author(s)
      M. Han, S. Tashiro, T. Shiraogawa, M. Ehara, M. Shionoya
    • Journal Title

      Bull. Chem. Soc. Jpn

      Volume: 95 Issue: 9 Pages: 1303-1307

    • DOI

      10.1246/bcsj.20220185

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] N-Heterocyclic carbene-based C-centered Au(I)-Ag(I) clusters with intense phosphorescence and organelle-selective translocation in cells2022

    • Author(s)
      Lei Zhen、Endo Mizuki、Ube Hitoshi、Shiraogawa Takafumi、Zhao Pei、Nagata Koichi、Pei Xiao-Li、Eguchi Tomoya、Kamachi Toshiaki、Ehara Masahiro、Ozawa Takeaki、Shionoya Mitsuhiko
    • Journal Title

      Nature Communications

      Volume: 13 Issue: 1 Pages: 4288-4288

    • DOI

      10.1038/s41467-022-31891-3

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Surface Modification of MCr2O4 (M = Mg and Zn) by Cu-Doping: Theoretical Prediction and Experimental Observation of Enhanced Catalysis for CO Oxidation2022

    • Author(s)
      P. Zhao, K. Ueda, R. Sakai, M. Ehara, A. Satsuma, S. Sakaki
    • Journal Title

      Appl. Sur. Sci.

      Volume: 605 Pages: 154681-154681

    • DOI

      10.1016/j.apsusc.2022.154681

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Inverse Design of Molecule-Metal Nanoparticle Systems Interacting with light for the Desired Photophysical Properties2022

    • Author(s)
      T. Shiraogawa, G. Dall’Osto, R. Cammi, M. Ehara, S. Corni
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 24 Issue: 37 Pages: 22768-22777

    • DOI

      10.1039/d2cp02870k

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Understanding Electronic Structures, Chemical Bonding, and Fluxional Behavior of Lu2@C2n (2n = 76 - 88) by a Theoretical Study2022

    • Author(s)
      Y. Shui, G. Pei, P. Zhao, M. Xiong, S. Li, M. Ehara, T. Yang
    • Journal Title

      J. Chem. Phys.

      Volume: 157 Issue: 18

    • DOI

      10.1063/5.0100652

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Enhanced oxygen reduction activity of size-selected platinum subnanocluster catalysts: Ptn (n = 3-9)2022

    • Author(s)
      Ohnuma Akira、Takahashi Koki、Tsunoyama Hironori、Inoue Tomoya、Zhao Pei、Velloth Archana、Ehara Masahiro、Ichikuni Nobuyuki、Tabuchi Masao、Nakajima Atsushi
    • Journal Title

      Catalysis Science and Technology

      Volume: 12 Issue: 5 Pages: 1400-1407

    • DOI

      10.1039/d1cy00573a

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Asymmetric Twisting of <i>C</i>-Centered Octahedral Gold(I) Clusters by Chiral <i>N</i>-Heterocyclic Carbene Ligation2022

    • Author(s)
      Pei Xiao-Li、Zhao Pei、Ube Hitoshi、Lei Zhen、Nagata Koichi、Ehara Masahiro、Shionoya Mitsuhiko
    • Journal Title

      Journal of the American Chemical Society

      Volume: 144 Issue: 5 Pages: 2156-2163

    • DOI

      10.1021/jacs.1c10450

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Attenuated Total Reflection-Far-Ultraviolet Spectroscopy and Quantum Chemical Calculation Study of the Electronic Structure of Top Surface and Bulk of Polyethylenes with Different Crystallinity2021

    • Author(s)
      Y. Morisawa, E. Tanimura, M. Ehara, H. Sato
    • Journal Title

      Appl. Spectrosc.

      Volume: 75 Issue: 8 Pages: 971-979

    • DOI

      10.1177/00037028211013425

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Lifetimes of Be32- and Mg32- Cluster Dianions2021

    • Author(s)
      J. U. Davis, Jr., Q.M. Phung, T. Yanai, M. Ehara, T. Sommerfeld
    • Journal Title

      J. Phys. Chem. A

      Volume: 125 Issue: 17 Pages: 3579-3588

    • DOI

      10.1021/acs.jpca.1c00770

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] The Emergence of Intense Near-infrared Photoluminescence by Photoactivation of Silver Nanoclusters2021

    • Author(s)
      W. Ishii, S. Katao, Y. Nishikawa, Y. Okajima, A. Hatori, M. Ehara, T. Kawai, T. Nakashima
    • Journal Title

      Chem. Commun

      Volume: 57 Issue: 53 Pages: 6483-6486

    • DOI

      10.1039/d1cc02119b

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Catalytic Oxidation of Benzyl Alcohol to Benzaldehyde on Au8 and Au6Pd2 Clusters: A DFT Study on the Reaction Mechanism2021

    • Author(s)
      J. Kodchasee, C. Chanloi, P. Khemthong, B. Uapipatanakul, M. Ehara, K. Bobuatong
    • Journal Title

      Catalysts

      Volume: 11 Issue: 6 Pages: 720-720

    • DOI

      10.3390/catal11060720

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Facet-Dependent Catalytic Activity of Anatase TiO2 for the Selective Catalytic Reduction of NO with NH3: A Dispersion-Corrected Density Functional Theory Study2021

    • Author(s)
      A. Junkaew, M. Ehara, L. Huang, S. Namuangruk
    • Journal Title

      Appl. Catal. A

      Volume: 623 Pages: 118250-118250

    • DOI

      10.1016/j.apcata.2021.118250

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] A Comparative Study of [Ag11(iPrS)9(dppb)3]2+ and [Ag15S(sBuS)12(dppb)3]+: Templating effect on Structure and Photoluminescence2021

    • Author(s)
      Y.-L. Shen, P. Zhao, J. Jin, J. Han, C. Liu, Z. Liu, M. Ehara, Y.-P. Xie, X. Lu
    • Journal Title

      Dalton Trans.

      Volume: 50 Issue: 30 Pages: 10561-10566

    • DOI

      10.1039/d1dt01111a

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Origin of the Aggregation-Induced Phosphorescence of Platinum(II) Complexes: The Role of Metal-Metal Interactions on Emission Decay in the Crystalline State2021

    • Author(s)
      Ryo Inoue, Takeshi Naota, Masahiro Ehara
    • Journal Title

      Chem. Asian J.

      Volume: 16 Issue: 20 Pages: 3129-3140

    • DOI

      10.1002/asia.202100887

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Theoretical Study of the Propene Combustion Catalysis of Chromite Spinels: Reaction Mechanism and Relation between the Activity and Electronic Structure of Spinels2021

    • Author(s)
      P. Zhao, M. Ehara, A. Satsuma, S. Sakaki
    • Journal Title

      J. Phys. Chem. C

      Volume: 125 Issue: 47 Pages: 25983-26002

    • DOI

      10.1021/acs.jpcc.1c06760

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Substitution Effect on the Nonradiative Decay and trans → cis Photoisomerization route: A Guideline to Develop Efficient Cinnamate Based Sunscreens2021

    • Author(s)
      S. Kinoshita, Y. Harabuchi, Y. Inokuchi, S. Maeda, M. Ehara, K. Yamazaki, T. Ebata
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 23 Issue: 2 Pages: 834-845

    • DOI

      10.1039/d0cp04402d

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Theoretical Insight into Oxidation Catalysis of Chromite Spinel MCr2O4 (M=Mg, Co, Cu, and Zn): Volcano Plot for Oxygen-vacancy Formation and Catalytic Activity2021

    • Author(s)
      P. Zhao, M. Ehara, A. Satsuma, S. Sakaki
    • Journal Title

      J. Catal.

      Volume: 393 Pages: 30-41

    • DOI

      10.1016/j.jcat.2020.11.006

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Mechanistic Studies on Photoinduced Catalytic Olefin Migration Reactions at the Pd(II) Centers of a Porous Crystal, Metal-Macrocycle Framework2021

    • Author(s)
      H. Yonezawa, T. Shiraogawa, M. Han, S. Tashiro, M. Ehara, M. Shionoya
    • Journal Title

      Chemistry Asian Journal

      Volume: 16 Issue: 3 Pages: 202-205

    • DOI

      10.1002/asia.202001306

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Stabilities, Electronic Structures, and Bonding Properties of 20-Electron Transition Metal Complexes (Cp)2TMO and their One-Dimensional Sandwich Molecular Wires (Cp = C5H5, C5(CH3)H4, C5(CH3)5; TM = Cr, Mo, W)2021

    • Author(s)
      S. Xu, M. Li, G. Pei, P. Zhao, X. Zhao, G. Wu, C. Kong, Z. Yang, M. Ehara, T. Yang
    • Journal Title

      J. Phys. Chem. A

      Volume: 125 Issue: 3 Pages: 721-730

    • DOI

      10.1021/acs.jpca.0c07402

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Selective Catalytic Reduction of NO with NH3 over Cu-Exchanged CHA, GME, and AFX Zeolites: A DFT Study2021

    • Author(s)
      P. Zhao, B. Boekfa, K. Shimizu, M. Ogura, M. Ehara
    • Journal Title

      Catal. Sci. Tech.

      Volume: 11 Issue: 5 Pages: 1780-1790

    • DOI

      10.1039/d0cy02342f

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] AFX Zeolite for Use as a Support of NH3-SCR Catalyst Mining through AICE Joint Research Project of Industries-Academia-Academia2021

    • Author(s)
      Ogura Masaru、Shimada Yumiko、Ohnishi Takeshi、Nakazawa Naoto、Kubota Yoshihiro、Yokoi Toshiyuki、Ehara Masahiro、Shimizu Kenichi、Tsunoji Nao
    • Journal Title

      Catalysts

      Volume: 11 Issue: 2 Pages: 163-163

    • DOI

      10.3390/catal11020163

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Lithium-Bromine Exchange Reaction on C60: First Theoretical Proposal of Stable Singlet Fullerene Carbene without Heteroatom2021

    • Author(s)
      M. Li, Y. Zhao, K. Yuan, Y. Han, J. Zhang, Y. Wu, M. Ehara, S. Nagase, X. Zhao
    • Journal Title

      Org. Chem. Frontier

      Volume: 8 Issue: 7 Pages: 1551-1562

    • DOI

      10.1039/d0qo01589j

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Oxidation and Storage Mechanisms for Nitrogen Oxides on Variously Terminated (001) Surfaces of SrFeO3-δ and Sr3Fe2O7-δ Perovskites2021

    • Author(s)
      Takamatsu Akihiko、Tamai Kazuki、Hosokawa Saburo、Tanaka Tsunehiro、Ehara Masahiro、Fukuda Ryoichi
    • Journal Title

      ACS Applied Materials & Interfaces

      Volume: 13 Issue: 6 Pages: 7216-7226

    • DOI

      10.1021/acsami.0c20724

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study of NO Dissociative Adsorption onto 3d Metal Particles M55 (M = Fe, Co, Ni, and Cu): Relation between the Reactivity and Position of the Metal Element in the Periodic Table2021

    • Author(s)
      Nozomi Takagi, Masahiro Ehara, and Shigeyoshi Sakaki
    • Journal Title

      ACS Omega

      Volume: 6 Issue: 7 Pages: 4888-4898

    • DOI

      10.1021/acsomega.0c05838

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Impact of Enantiomeric Ligand Composition on the Photophysical Properties of Chiral Ag29 Nanoclusters2020

    • Author(s)
      H. Yoshida, J. Kumar, M. Ehara, Y. Okajima, F. Asanoma, T. Kawai, T. Nakashima
    • Journal Title

      Bull. Chem. Soc. Jpn.

      Volume: 93 Issue: 7 Pages: 834-840

    • DOI

      10.1246/bcsj.20200089

    • NAID

      130007879559

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Theoretical Design of Photofunctional Molecular Aggregates for Optical Properties: An Inverse Design Approach2020

    • Author(s)
      Takafumi Shiraogawa, Masahiro Ehara
    • Journal Title

      J. Phys. Chem. C

      Volume: 124 Issue: 24 Pages: 13329-13337

    • DOI

      10.1021/acs.jpcc.0c01730

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Pt-Pd Nanoalloy for the Unprecedented Activation of Carbon-Fluorine Bond at Low Temperature2020

    • Author(s)
      R. N. Dhital, K. Nomura, Y. Sato, S. Haesuwannakij, M. Ehara, H. Sakurai
    • Journal Title

      Bull. Chem. Soc. Jpn.

      Volume: 93 Issue: 10 Pages: 1180-1185

    • DOI

      10.1246/bcsj.20200112

    • NAID

      130007926133

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Covalent Interactions Depended on the Distances between Metals and Fullerenes for Thermodynamically Stable M@C78 (M = La, Ce, and Sm)2020

    • Author(s)
      M.-Y. Li, Y.-X. Zhao, Y.-B. Han, K. Yuan, K.-N. Zhang, Y.-Q. Chen, M. Ehara, S. Nagase, X. Zhao
    • Journal Title

      Inorg. Chem. Frontier

      Volume: 7 Issue: 13 Pages: 2538-2547

    • DOI

      10.1039/d0qi00428f

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Theoretical Insight into Thermodynamically Optimal U@C84: Three-Electron Transfer Rather Than Four-Electron Transfer2020

    • Author(s)
      Y.-X. Zhao, K. Yuan, Y.-B. Han, M.-Y. Li, M. Ehara, X. Zhao
    • Journal Title

      Inorg. Chem.

      Volume: 59 Issue: 17 Pages: 12650-12658

    • DOI

      10.1021/acs.inorgchem.0c01756

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Resonant States in Cyanogen NCCN2020

    • Author(s)
      R. Nag, R. Curik, M. Tarana, M. Polasek, M. Ehara, T. Sommerfeld, J. Fedor
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 22 Issue: 40 Pages: 23141-23147

    • DOI

      10.1039/d0cp03333b

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Stabilities, Electronic Structures and Bonding Properties of Iron Complexes (E1E2)Fe(CO)2(CNArTripp2)2 (E1E2=BF, CO, N2, CN-, or NO+)2020

    • Author(s)
      G. Pei, P. Zhao, S. Xu, X. Zhao, C. Kong, Z. Yang, M. Ehara, T. Yang
    • Journal Title

      ChemistryOpen

      Volume: 9 Issue: 11 Pages: 1195-1201

    • DOI

      10.1002/open.202000248

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Deep Learning Enabled Inorganic Material Generator (DING)2020

    • Author(s)
      Y. Pathak, K.S. Juneja, G. Varma, M. Ehara, U. Deva Priyakumar
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 22 Issue: 46 Pages: 26935-26943

    • DOI

      10.1039/d0cp03508d

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Presentation] Inverse Design Approach of Photofunctional Molecular Aggregates and Molecule-Nanocluster Systems2023

    • Author(s)
      Masahiro Ehara
    • Organizer
      Workshop 2022 on Multiscale Simulation of Complex Reacting Systems (StudyCamp2022)
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 分子集合系と金属クラスターの光物性に関する理論研究2023

    • Author(s)
      江原正博
    • Organizer
      ワークショップ「キラルな光とキラルな物質」
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 多孔性分子結晶PdII-MMFによる光照射オレフィン移動反応の反応機構2023

    • Author(s)
      江原正博
    • Organizer
      IQCE量子科学探索講演会2022「量子化学で探る化学の最先端」
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Theoretical Design of Photofunctional Molecular Aggregates and Molecule-Nanocluster Systems for Optical Properties with Inverse Design Approach2022

    • Author(s)
      M. Ehara, T. Shiraogawa, P. Zhao
    • Organizer
      The 10th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC)
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 励起子結合法と量子逆設計理論の光物性への応用2022

    • Author(s)
      江原正博
    • Organizer
      キラル光物質科学第1回トレーニング工房
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] DFT・TDDFT法の基礎:分子系・金属クラスター系のキラル光物性の理論計算2022

    • Author(s)
      江原正博
    • Organizer
      キラル光物質科学第1回トレーニング工房
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 不均一系触媒・クラスター触媒の理論・計算科学2022

    • Author(s)
      江原正博
    • Organizer
      触媒学会 界面分子変換研究会ワークショップ「固体触媒の活性構造を知る」
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 分子集合体・金属クラスターのキラル光物性に関する理論的研究2022

    • Author(s)
      江原正博
    • Organizer
      計算アストロバイオロジー2022
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Theoretical Studies on Photofunctional Systems and Heterogeneous Catalysts2022

    • Author(s)
      江原正博
    • Organizer
      第41回CMD3ワークショップ(先端事例講義)
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Theoretical Studies on Heterogeneous and Nanocluster Catalysts: Collaborations with Experiment2021

    • Author(s)
      M. Ehara
    • Organizer
      The 8th International Symposium of Institute for Catalysis: Novel Approaches for Next Generation Catalysis
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical Chemistry for Complex Systems: Nanocluster and Heterogeneous Catalysts2021

    • Author(s)
      M. Ehara
    • Organizer
      The 2nd IMS-SKKU-UJN symposium on Molecular Science
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Chemistry for Complex Systems: Pd-Au Nanocluster and Heterogeneous Catalysts2021

    • Author(s)
      M. Ehara
    • Organizer
      Pacifichem 2021: Symposium (#393) Triangle of Heterogeneous Catalysis, Surface Science, and Theory
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Design of Photofunctional Molecular Aggregates for Optical Properties: An Inverse Design Approach2020

    • Author(s)
      M. Ehara
    • Organizer
      Japan-Norway Bilateral Symposium from Fundamental Chemistry to Porous Materials: Theory and Experiment
    • Related Report
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 不均一系触媒の構造と機能に関する理論研究2020

    • Author(s)
      江原正博
    • Organizer
      第126回触媒討論会「コンピューターの利用」
    • Related Report
      2020 Annual Research Report
  • [Remarks] 自然科学研究機構 計算科学研究センター 江原研究室

    • URL

      http://tc.ims.ac.jp/

    • Related Report
      2022 Annual Research Report 2021 Annual Research Report 2020 Annual Research Report
  • [Remarks] 江原正博-研究・研究者|分子科学研究所

    • URL

      https://www.ims.ac.jp/research/prof/ehara.html

    • Related Report
      2022 Annual Research Report

URL: 

Published: 2020-04-28   Modified: 2024-01-30  

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