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Theoretical Study on the Structures, Properties and Reactions of Supramolecules including Asymmetric Coordination

Planned Research

Project AreaCoordination Asymmetry: Design of Asymmetric Coordination Sphere and Anisotropic Assembly for the Creation of Functional Molecules
Project/Area Number 16H06511
Research Category

Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

Allocation TypeSingle-year Grants
Review Section Science and Engineering
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) 2016-06-30 – 2021-03-31
Project Status Completed (Fiscal Year 2021)
Budget Amount *help
¥17,940,000 (Direct Cost: ¥13,800,000、Indirect Cost: ¥4,140,000)
Fiscal Year 2020: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000)
Fiscal Year 2019: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2018: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2017: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2016: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Keywordsキラル基礎理論 / 量子逆設計理論 / キラル光物性 / 多孔性分子結晶 / 凝集誘起発光 / 金属ナノ粒子 / 円偏光発光 / 円二色性 / 超分子アシンメトリー / 非対称反応場 / 自己組織化 / アシンメトリ反応場 / 超分子キラリティー / キラル反応場 / キラル自己組織化
Outline of Final Research Achievements

In this research project, we developed basic chiral theories describing asymmetry in complex systems and conducted basic researches on "coordination asymmetry" based on theoretical and computational chemistry. Specifically, research was conducted on the following several research topics; (1) Development of basic theories of chirality for complex systems and theoretical design of amplification of chiroptical properties, (2) Reaction mechanism of specific catalytic reactions in metal-macrocyclic framework, (3) Heat-resistant properties of phosphorescence and aggregation-induced luminescence of platinum complexes, (4) Structures, electronic structures, and chiroptical properties of silver nanoclusters. These studies were promoted mainly in collaboration with experimental researchers and aimed at conducting theoretical analysis and molecular design of various chemical events related to molecular asymmetry.

Academic Significance and Societal Importance of the Research Achievements

近年,分子系や分子集合系の非対称性に基づく科学は幅広い研究分野で進展しており,光物性,触媒反応,分子認識など様々な機能に関する研究が進められている。その中でもキラル光物性や不斉触媒反応は,社会的関心も高く,研究の発展が期待されており,本新学術領域「配位アシンメトリー」はその重要課題に取り組む研究領域であった。本研究課題では,独自の理論を基盤として,複雑・複合系に適用できる電子状態理論を進展させ,様々な超分子系のキラル光物性や触媒反応を研究した。本研究課題の成果は,複雑系のキラル光物性や不斉触媒反応に関する発展的研究に影響を与え,光デバイス開発や医薬品開発の分野に応用されることが期待できる。

Report

(6 results)
  • 2021 Final Research Report ( PDF )
  • 2020 Annual Research Report
  • 2019 Annual Research Report
  • 2018 Annual Research Report
  • 2017 Annual Research Report
  • 2016 Annual Research Report
  • Research Products

    (94 results)

All 2021 2020 2019 2018 2017 2016 Other

All Int'l Joint Research (18 results) Journal Article (38 results) (of which Int'l Joint Research: 31 results,  Peer Reviewed: 38 results,  Open Access: 29 results,  Acknowledgement Compliant: 6 results) Presentation (36 results) (of which Int'l Joint Research: 27 results,  Invited: 36 results) Remarks (2 results)

  • [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(タイ)

    • Related Report
      2020 Annual Research Report
  • [Int'l Joint Research] Southeastern Loussiana University(米国)

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research] Chimie ParisTech(フランス)

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research] University of Marburg(ドイツ)

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research] Xi'an Jiaotong University(中国)

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research] IIIT, Hyderabad(インド)

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research]

    • Related Report
      2018 Annual Research Report
  • [Int'l Joint Research] Southeastern Loussiana University(米国)

    • Related Report
      2017 Annual Research Report
  • [Int'l Joint Research] University of Marburg(ドイツ)

    • Related Report
      2017 Annual Research Report
  • [Int'l Joint Research] University of Pisa(イタリア)

    • Related Report
      2017 Annual Research Report
  • [Int'l Joint Research] Rajamangala University of Technology(タイ)

    • Related Report
      2017 Annual Research Report
  • [Int'l Joint Research] University of Colorado(米国)

    • Related Report
      2016 Annual Research Report
  • [Int'l Joint Research] IIIT Hyderabad(インド)

    • Related Report
      2016 Annual Research Report
  • [Int'l Joint Research] Chimie ParisTech(フランス)

    • Related Report
      2016 Annual Research Report
  • [Int'l Joint Research] University of Naples(イタリア)

    • Related Report
      2016 Annual Research Report
  • [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] 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] 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
      2020 Annual Research Report
    • Peer Reviewed / Open Access / 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
      2020 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [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] 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] Reaction Mechanism, Norbornene and Ligand Effects, and Origins of Meta-Selectivity of Pd/Norbornene-Catalyzed C-H Activation2020

    • Author(s)
      T. Yang, C. Kong, S. Yang, Z. Yang, S. Yang, M. Ehara
    • Journal Title

      Chem. Sci.

      Volume: 11 Issue: 1 Pages: 113-125

    • DOI

      10.1039/c9sc04720d

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Theoretical study on 31P NMR chemical shifts of phosphorus-modified CHA zeolites2020

    • Author(s)
      Zhao Pei、Boekfa Bundet、Nishitoba Toshiki、Tsunoji Nao、Sano Tsuneji、Yokoi Toshiyuki、Ogura Masaru、Ehara Masahiro
    • Journal Title

      Microporous and Mesoporous Materials

      Volume: 294 Pages: 109908-109908

    • DOI

      10.1016/j.micromeso.2019.109908

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Enantioseparation and Chiral Induction in Ag29 Nanoclusters with Intrinsic Chirality2020

    • Author(s)
      H. Yoshida, M. Ehara, U. Deva Priyakumar, T. Kawai, T. Nakashima
    • Journal Title

      Chem. Sci.

      Volume: 11 Issue: 9 Pages: 2394-2400

    • DOI

      10.1039/c9sc05299b

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Importance of the Pd and Surrounding Sites in Hydrosilylation of Internal Alkynes by Palladium?Gold Alloy Catalyst2020

    • Author(s)
      Sadhukhan Tumpa、Junkaew Anchalee、Zhao Pei、Miura Hiroki、Shishido Tetsuya、Ehara Masahiro
    • Journal Title

      Organometallics

      Volume: 39 Issue: 4 Pages: 528-537

    • DOI

      10.1021/acs.organomet.9b00745

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] DFT/TD-DFT Investigation on the Photoinduced Electron Transfer of Diruthenium and Viologen Complexes2020

    • Author(s)
      M. Promkatkaew, S. Suramitr, T. Karpkird, M. Ehara, S. Hannongbua
    • Journal Title

      J. Lumin.

      Volume: 222 Pages: 117121-117121

    • DOI

      10.1016/j.jlumin.2020.117121

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Combination of a Voronoi-type Complex Absorbing Potential with the XMS-CASPT2 Method and Pilot Applications2020

    • Author(s)
      Q. M. Phung, Y. Komori, T. Yanai, T. Sommerfeld, M. Ehara
    • Journal Title

      J. Chem. Theory Comput

      Volume: - Issue: 4 Pages: 2606-2616

    • DOI

      10.1021/acs.jctc.9b01032

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Theoretical Study on the Optical Properties of Multichromophoric Systems Based on an Exciton Approach: Modification Guidelines2019

    • Author(s)
      T. Shiraogawa, M. Ehara
    • Journal Title

      ChemPhotoChem

      Volume: 3 Issue: 9 Pages: 707-718

    • DOI

      10.1002/cptc.201900064

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Influence of local strain caused by cycloaddition on the band gap modulation of functionalized single-walled carbon nanotubes2019

    • Author(s)
      Y. Maeda, K. Kuroda, T. Tambo, H. Murakoshi, Y. Konno, M. Yamada, P. Zhao, X. Zhao, S. Nagase, M. Ehara
    • Journal Title

      RSC Advances

      Volume: 9 Issue: 25 Pages: 13998-14003

    • DOI

      10.1039/c9ra02183c

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Light-driven molecular switch for reconfigurable spin filters2019

    • Author(s)
      Suda Masayuki、Thathong Yuranan、Promarak Vinich、Kojima Hirotaka、Nakamura Masakazu、Shiraogawa Takafumi、Ehara Masahiro、Yamamoto Hiroshi M.
    • Journal Title

      Nature Communications

      Volume: 10 Issue: 1 Pages: 2455-2455

    • DOI

      10.1038/s41467-019-10423-6

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] The Direct Observation of the Doorway 1nπ* State of Methylcinnamate and Hydrogen-Bonding Effects on the Photochemistry of Cinnamate-Based Sunscreens2019

    • Author(s)
      S. Kinoshita, Y. Inokuchi, Y. Onitsuka, H. Kohguchi, N. Akai, T. Shiraogawa, M. Ehara, K. Yamazaki, Y. Harabuchi, S. Maeda, T. Ebata
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 21 Issue: 36 Pages: 19755-19763

    • DOI

      10.1039/c9cp02914a

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Theoretical Insight into Configurational Selectivity of Functionalized Single-Walled Carbon Nanotubes Based on the Clar Sextet Theory2019

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

      J. Phys Chem. C

      Volume: 123 Issue: 30 Pages: 18629-18637

    • DOI

      10.1021/acs.jpcc.9b03655

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Heat-Resistant Properties in Phosphorescence of Trans‐Bis[β‐(Iminomethyl)Aryloxy]platinum(II) Complexes: Effect of Aromaticity on d-π Conjugation Platforms2019

    • Author(s)
      R. Inoue, M. Naito, M. Ehara, T. Naota
    • Journal Title

      Chem. Eur. J

      Volume: 25 Issue: 14 Pages: 3650-3661

    • DOI

      10.1002/chem.201805785

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Gold-Palladium Nanocluster Catalysts for Homocoupling: Electronic Structure and Interface Dynamics2019

    • Author(s)
      M. Ehara, U. Deva Priyakumar
    • Journal Title

      Chem. Rec.

      Volume: 19 Issue: 5 Pages: 947-959

    • DOI

      10.1002/tcr.201800177

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Control of Near Infrared Photoluminescence Properties of Single-Walled Carbon Nanotubes by Functionalization with Dendrons2018

    • Author(s)
      Y. Maeda, Y. Konno, M. Yamada, P. Zhao, X. Zhao, M. Ehara, S. Nagase
    • Journal Title

      Nanoscale

      Volume: 10 Issue: 48 Pages: 23012-23017

    • DOI

      10.1039/c8nr07983h

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Origin of Nb2O5 Lewis Acid Catalysis for Activation of Carboxylic Acids in the Presence of Hard Base2018

    • Author(s)
      P. Hirunsit, T. Toyao, S. M. A. H. Siddiki, K. Shimizu, M. Ehara
    • Journal Title

      ChemPhysChem. (Front Cover p. 2804, Cover Profile p. 2809)

      Volume: 19 Issue: 21 Pages: 2848-2857

    • DOI

      10.1002/cphc.201800723

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Photophysical properties of fluorescent imaging biological probes of nucleic acids: SAC-CI and TD-DFT Study2018

    • Author(s)
      Shiraogawa Takafumi、Candel Gaelle、Fukuda Ryoichi、Ciofini Ilaria、Adamo Carlo、Okamoto Akimitsu、Ehara Masahiro
    • Journal Title

      Journal of Computational Chemistry

      Volume: 40 Issue: 1 Pages: 127-134

    • DOI

      10.1002/jcc.25553

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Silicon-Coordinated Nitrogen-Doped Graphene as a Promising Metal-Free Catalyst for N2O Reduction by CO: A Theoretical Study2018

    • Author(s)
      A. Junkaew, S. Namuangruk, P. Maitarad, M. Ehara
    • Journal Title

      RSC Adv.

      Volume: 8 Issue: 40 Pages: 22322-22330

    • DOI

      10.1039/c8ra03265c

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Nickel-Catalyzed Coupling Reaction of Alkyl Halides with Aryl Grignard Reagents in the Presence of 1,3-Butadiene: Mechanistic Studies of Four-Component Coupling and Competing Cross-Coupling Reactions2018

    • Author(s)
      Takanori Iwasaki, Asuka Fukuoka, Wataru Yokoyama, Xin Min, Ichiro Hisaki, Tao Yang, Masahiro Ehara, Hitoshi Kuniyasu, and Nobuaki Kambe
    • Journal Title

      Chem. Sci.

      Volume: 9 Issue: 8 Pages: 2195-2211

    • DOI

      10.1039/c7sc04675h

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems2018

    • Author(s)
      T. Shiraogawa, M. Ehara, S. Jurinovich, L. Cupellini, B. Mennucci
    • Journal Title

      J. Comput. Chem.

      Volume: 39 Issue: 16 Pages: 931-935

    • DOI

      10.1002/jcc.25169

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Temporary Anion States of Ethene Interacting with Single Molecules of Methane, Ethane, and Water2018

    • Author(s)
      T. Sommerfeld, J. B. Melugin, M. Ehara
    • Journal Title

      J. Phys. Chem. A.

      Volume: 122 Issue: 9 Pages: 2580-2586

    • DOI

      10.1021/acs.jpca.7b12669

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Resonance Energies and Lifetimes from the Analytic Continuation of the Coupling Constant Method: Robust Algorithms and a Critical Analysis2017

    • Author(s)
      T. Sommerfeld, J. B. Melugin, P. Hamal, M. Ehara
    • Journal Title

      J. Chem. Theory Comput.

      Volume: 13 Issue: 6 Pages: 2550-2560

    • DOI

      10.1021/acs.jctc.6b01228

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Diels?Alder Cycloaddition of Cyclopentadiene and C60 at the Extreme High Pressure2017

    • Author(s)
      Yang Tao、Fukuda Ryoichi、Cammi Roberto、Ehara Masahiro
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 121 Issue: 22 Pages: 4363-4371

    • DOI

      10.1021/acs.jpca.7b02805

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Intrarmolecular Hydroamination by a Primary Amine of an Unactivated Alkene on Gold Nanoclusters: A DFT Study2017

    • Author(s)
      K. Bobuatong, H. Sakurai, M. Ehara
    • Journal Title

      ChemCatChem

      Volume: 9 Issue: 24 Pages: 4490-4500

    • DOI

      10.1002/cctc.201700839

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Probing the Electronic Structures of COn (n = 1-5) Clusters on γ-Al2O3 Surfaces Using First-Principles Calculations2017

    • Author(s)
      T. Yang, M. Ehara
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 19 Issue: 5 Pages: 3679-3687

    • DOI

      10.1039/c6cp06785a

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Computational Studies on Reaction Mechanism and Origins of Selectivities in Ni-Catalyzed (2+2+2) Cycloadditions and Alkenylative Cyclizations of 1,6-Ene-Allenes and Alkenes2017

    • Author(s)
      T. Yang, M. Ehara
    • Journal Title

      J. Org. Chem.

      Volume: 82 Issue: 4 Pages: 2150-2159

    • DOI

      10.1021/acs.joc.6b02957

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Comparing the Performance of TD-DFT and SAC-CI Methods in the Description of Excited States Potential Energy Surface: an Excited State Proton Transfer Reaction as Case Study2017

    • Author(s)
      M. Savarese, U. Raucci, R. Fukuda, C. Adamo, M. Ehara, N. Rega, I. Ciofini
    • Journal Title

      J. Comput. Chem

      Volume: 38 Issue: 14 Pages: 1084-1092

    • DOI

      10.1002/jcc.24780

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] A Theoretical Investigation on CO Oxidation by Single-Atom Catalysts M1/γ-Al2O3 (M = Pd, Fe, Co, and Ni)2017

    • Author(s)
      T. Yang, R. Fukuda, S. Hosokawa, T. Tanaka, S. Sakaki, M. Ehara
    • Journal Title

      ChemCatChem

      Volume: 9 Issue: 7 Pages: 1222-1229

    • DOI

      10.1002/cctc.201601713

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Electronic Transitions in Confomationally Controlled Peralkylated Hexasilanes2016

    • Author(s)
      Y. Kanazawa, H. Tsuji, M. Ehara, R. Fukuda, D. L. Casher, K. Tamao, H. Nakatsuji, J. Michl
    • Journal Title

      ChemPhysChem

      Volume: 19 Issue: 19 Pages: 3010-3022

    • DOI

      10.1002/cphc.201600633

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Structure, Interaction, and Dynamics of Au/Pd Bimetallic Nanoalloys Dispersed in Aqueous Ethylpyrrolidone, a Monomeric Moiety of Polyvinylpyrrolidone2016

    • Author(s)
      A. Gupta, B. Boekfa, H. Sakurai, M. Ehara, U. Deva Priyakumar
    • Journal Title

      J. Phys. Chem. C

      Volume: 120 Issue: 31 Pages: 17454-17464

    • DOI

      10.1021/acs.jpcc.6b05097

    • Related Report
      2016 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research / Acknowledgement Compliant
  • [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
      2020 Annual Research Report
    • Int'l Joint Research / Invited
  • [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
      2020 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
      2020 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
    • Invited
  • [Presentation] Theoretical Approaches for Coordination Asymmetry: Photoreaction in MMF and Chiroptical Spectroscopy2019

    • Author(s)
      M. Ehara
    • Organizer
      Combination of Theoretical/Computational Studies and Experiments toward Porous Coordination Polymers/ Metal Organic Frameworks
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Coordination Asymmetry: Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems2019

    • Author(s)
      M. Ehara
    • Organizer
      The 9th Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC 2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 合金微粒子触媒の構造と機能に関する理論研究2019

    • Author(s)
      江原正博
    • Organizer
      触媒学会 若手会 第40回夏の研修会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems2019

    • Author(s)
      Masahiro Ehara
    • Organizer
      Pure and Applied Chemistry International Conference 2019 (PACCON 2019)
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Element Strategy for Catalysts and Batteries2018

    • Author(s)
      Masahiro Ehara
    • Organizer
      SOKENDAI Asian Winter School, "Challenges for New Frontiers in Molecular Science: From Basics to Advanced Researches"
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Approaches to Asymmetry: Photoreaction in MMF and Spectroscopy2018

    • Author(s)
      Masahiro Ehara
    • Organizer
      The 2nd International Symposium on Coordination Asymmetry
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Wavefunction Theory for Photophysical Properties of Functional Molecules2018

    • Author(s)
      Masahiro Ehara
    • Organizer
      Japan-India Mini Workshop
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Chemistry for Complex Systems: Nanocluster and Heterogeneous Catalysts2018

    • Author(s)
      Masahiro Ehara
    • Organizer
      Pre-conference of TOCAT8 and the 5th International Symposium of Institute for Catalysis
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Molecular Spectroscopy using SAC-CI: Collaboration with ATR-FUV Spectroscopy2018

    • Author(s)
      Masahiro Ehara
    • Organizer
      International Conference on Advanced Molecular Spectroscopy
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Frenkel-Exciton Decomposition Analysis of Circular Dichroism and Circularly Polarized Luminescence for Multichromophoric Systems2018

    • Author(s)
      Masahiro Ehara
    • Organizer
      The 7th Japan-Czech-Slovak Symposium
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 光機能分子の励起状態に関する理論的研究2018

    • Author(s)
      江原 正博
    • Organizer
      第3回キラルルミネッセンスセミナー
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 担持クラスター触媒の理論・計算化学2018

    • Author(s)
      江原 正博
    • Organizer
      第55回触媒研究懇談会
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 複雑系の理論・計算化学:光機能分子への応用2018

    • Author(s)
      江原 正博
    • Organizer
      近畿大学 第14回光化学セミナー
    • Related Report
      2018 Annual Research Report
    • Invited
  • [Presentation] 金属微粒子触媒の理論化学2018

    • Author(s)
      江原 正博
    • Organizer
      第41回グリーンセミナー
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] Relevance of Interface Region in Supported Nanocluster Catalysts2017

    • Author(s)
      M. Ehara
    • Organizer
      The 5th Modeling of Chemical and Biological Reactivity (MCBR-5)
    • Place of Presentation
      Chennai, India
    • Year and Date
      2017-02-18
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Electronic Resonance States Studied by CAP/SAC-CI and ACCC SAC-CI2017

    • Author(s)
      M. Ehara, T. Sommerfeld
    • Organizer
      Recent Advances in Many-Electron Theory (RAMET) 2017
    • Place of Presentation
      Goa, India
    • Year and Date
      2017-02-09
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 紫外・遠紫外領域に観測される電子状態と分子間相互作用の理論的解析2017

    • Author(s)
      江原正博
    • Organizer
      日本分光学会遠紫外分光部会 第2回講演会「拓かれる紫外・遠紫外分光法の研究領域」
    • Place of Presentation
      関西学院大学東京丸の内キャンパス、丸の内、東京
    • Year and Date
      2017-01-07
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] Element Strategy for Catalysts and Batteries2017

    • Author(s)
      M. Ehara
    • Organizer
      Shanghai University
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Chemistry for Complex Systems: Approach from Accurate Electronic Structure Theory2017

    • Author(s)
      M. Ehara
    • Organizer
      Fudan University
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Chemistry for Complex Systems: Nanocluster and heterogeneous catalysts2017

    • Author(s)
      M. Ehara
    • Organizer
      Forum for Molecular Science, Xi'an Jiaotong University
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Structure and Catalytic Activity of Nanocluster Catalysts2017

    • Author(s)
      M. Ehara
    • Organizer
      The 21st International Annual Symposium on Computational Science and Engineering (ANSCSE21)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Interface in Supported Nanocluster Catalysts2017

    • Author(s)
      M. Ehara
    • Organizer
      First Joint Symposium of IMS-NANOTEC
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Theoretical Molecular Spectroscopy using SAC-CI2017

    • Author(s)
      M. Ehara
    • Organizer
      The 2nd International Symposium on Quantum Chemistry at Kwansei Gakuin University
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Electronic Resonance States Studied by CAP/SAC-CI and ACCC SAC-CI2017

    • Author(s)
      M. Ehara
    • Organizer
      The 8th Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC)
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 電子共鳴状態の理論研究2017

    • Author(s)
      江原 正博
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Annual Research Report
    • Invited
  • [Presentation] Recent Progress in PCM SAC-CI and CAP/SAC-CI2016

    • Author(s)
      M. Ehara
    • Organizer
      The 15th Theoretical Chemistry Symposium (TCS)
    • Place of Presentation
      Hyderabad, India
    • Year and Date
      2016-12-14
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Charge Transfer Excitations Studied by the SAC-CI Method2016

    • Author(s)
      M. Ehara
    • Organizer
      Workshop: Excited States in Complex Systems (ESCS2016),
    • Place of Presentation
      Paris, France
    • Year and Date
      2016-11-21
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 触媒・電池元素戦略における理論研究のアプローチ2016

    • Author(s)
      江原正博
    • Organizer
      CSJ化学フェスタ「触媒・電池の創造戦略~実験と理論計算科学のインタープレイ!」
    • Place of Presentation
      タワーホール船堀、船堀、東京
    • Year and Date
      2016-11-14
    • Related Report
      2016 Annual Research Report
    • Invited
  • [Presentation] Relevance of Interface Region in Supported Nanocluster Catalysts2016

    • Author(s)
      M. Ehara
    • Organizer
      EMN Meeting on Computation and Theory Energy Materials Nanotechnology
    • Place of Presentation
      Las Vegas, NV USA
    • Year and Date
      2016-10-10
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Recent Progress in PCM SAC-CI and CAP/SAC-CI2016

    • Author(s)
      M. Ehara
    • Organizer
      Theory and Applications of Computational Chemistry (TACC2016)
    • Place of Presentation
      Seattle, USA
    • Year and Date
      2016-08-28
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Recent Progress in CAP/SAC-CI Method for Locating Resonance States2016

    • Author(s)
      M. Ehara, T. Sommerfeld
    • Organizer
      ISTCP IX 2016 Conference
    • Place of Presentation
      Grand Forks, North Dakota, USA
    • Year and Date
      2016-07-17
    • Related Report
      2016 Annual Research Report
    • Int'l Joint Research / Invited
  • [Remarks] 研究内容(配位アシンメトリ)

    • URL

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

    • Related Report
      2020 Annual Research Report
  • [Remarks] 自然科学研究機構 分子科学研究所 計算科学研究センター 江原研究室

    • URL

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

    • Related Report
      2018 Annual Research Report 2017 Annual Research Report 2016 Annual Research Report

URL: 

Published: 2016-07-04   Modified: 2023-01-30  

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