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Direct Ab-initio Molecular Dynamics (AIMD) Study on the Effects of Micro-solvation on the Reaction Mechanisms in Hydrated Clusters.

Research Project

Project/Area Number 15K05371
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionHokkaido University

Principal Investigator

Tachikawa Hiroto  北海道大学, 工学研究院, 助教 (10207045)

Project Period (FY) 2015-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2017: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2016: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2015: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
Keywords理論反応設計 / 光誘起反応 / DNA修復反応 / 電子捕捉 / 媒質効果 / 宇宙分子進化 / イオン化反応 / 電子付加反応 / 分子クラスター / DNA損傷 / SN2反応 / 分子エレクトロニクス / 溶媒再配向 / クラスター / プロトン移動 / 電子脱離 / 光イオン化 / 分子設計 / 反応設計 / 光劣化
Outline of Final Research Achievements

The reaction dynamics of micro-solvated molecules and clusters have been investigated by means of direct ab initio molecular dynamics (AIMD) method. The purposes of this study are to elucidate the dominant factor on the mechanism in the micro-solvated clusters and the effects of micro-solvation on the product reaction channels. The reaction systems used in the present study were water clusters, hydrated biphenyl molecule, and DNA base pair. It was found that the micro-solvation enhances efficiently the proton transfer reactions following the ionization and photo-irradiation.

Report

(4 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Research-status Report
  • 2015 Research-status Report
  • Research Products

    (86 results)

All 2018 2017 2016 2015 Other

All Int'l Joint Research (4 results) Journal Article (29 results) (of which Peer Reviewed: 29 results,  Open Access: 2 results,  Acknowledgement Compliant: 7 results) Presentation (51 results) (of which Int'l Joint Research: 32 results) Remarks (2 results)

  • [Int'l Joint Research] Linkoping University(Sweden)

    • Related Report
      2016 Research-status Report
  • [Int'l Joint Research] Bristol University(United Kingdom)

    • Related Report
      2016 Research-status Report
  • [Int'l Joint Research] ブリストル大学(英国)

    • Related Report
      2015 Research-status Report
  • [Int'l Joint Research] リンシャピン大学(スウェーデン)

    • Related Report
      2015 Research-status Report
  • [Journal Article] Timescale of π-Stacking Formation in a Benzene Trimer Cation Formed by Ionization of the Parent Neutral Trimer: A Direct Ab Initio Molecular Dynamics Study2018

    • Author(s)
      TACHIKAWA Hiroto, MIYAZAWA Yoshiyuki, IURA Ryoshu
    • Journal Title

      ChemistrySelect

      Volume: 3 Issue: 4 Pages: 1113-1119

    • DOI

      10.1002/slct.201702663

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Proton Transfer Rates in Ionized Hydrogen Chloride-Water Clusters: A Direct Ab Initio Molecular Dynamics Study2017

    • Author(s)
      Tachikawa Hiroto
    • Journal Title

      J. Phys. Chem. A

      Volume: 121 Issue: 28 Pages: 5237-5244

    • DOI

      10.1021/acs.jpca.7b05112

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effects of zero point vibration on the reaction dynamics of water dimer cations following ionization2017

    • Author(s)
      Tachikawa Hiroto
    • Journal Title

      J. Comput. Chem.

      Volume: 38 Issue: 17 Pages: 1503-1508

    • DOI

      10.1002/jcc.24783

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Hydrogen Atom Addition to the Surface of Graphene Nanoflakes: A Density Functional Theory Stud2017

    • Author(s)
      H. Tachikawa
    • Journal Title

      Appl. Surf. Sci.

      Volume: 396 Pages: 1335-1342

    • DOI

      10.1016/j.apsusc.2016.11.158

    • Related Report
      2017 Annual Research Report 2016 Research-status Report
    • Peer Reviewed
  • [Journal Article] Effects of Micro-solvation on the Reaction Dynamics of Biphenyl Cations Following Hole Capture2017

    • Author(s)
      H. Tachikawa
    • Journal Title

      Chem. Phys.

      Volume: 490 Pages: 12-18

    • DOI

      10.1016/j.chemphys.2017.03.012

    • Related Report
      2017 Annual Research Report 2016 Research-status Report
    • Peer Reviewed
  • [Journal Article] Mechanism of K + , Cs + ion exchange in nickel ferrocyanide: A density functional theory study2017

    • Author(s)
      Tachikawa Hiroto、Haga Kazuko、Yamada Kazuo
    • Journal Title

      Computational and Theoretical Chemistry

      Volume: 1115 Pages: 175-178

    • DOI

      10.1016/j.comptc.2017.06.009

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electronic Structures of Hydrogen Functionalized Fullerenes: Density Functional Theory (DFT) Study2017

    • Author(s)
      Tachikawa Hiroto, Iyama Tetsuji, Kawabata Hiroshi
    • Journal Title

      J. Nanosci. Nanotechnol.

      Volume: 17 Issue: 12 Pages: 8835-8841

    • DOI

      10.1166/jnn.2017.14364

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] DFT Study on the Interaction of the Smallest Fullerene C20 with Lithium Ions and Atoms2017

    • Author(s)
      Hiroshi Kawabata, Hiroto Tachikawa
    • Journal Title

      C J. Carbon Res.

      Volume: 3 Issue: 2 Pages: 15-15

    • DOI

      10.3390/c3020015

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Density functional theory study on oligosilane-functionalized C60 fullerene2017

    • Author(s)
      Saori Yoshizawa, Shigeaki Abe, Mami Mutoh, Teruo Kusaka, Hiroto Tachikawa
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 56

    • NAID

      210000147387

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Direct Ab-initio Molecular Dynamics (AIMD) Study on the Radiation Effects on Catalytic Triad composed of Ser-His-Glu residues2016

    • Author(s)
      H. Tachikawa and H. Kawabata
    • Journal Title

      Int. J. Quant. Chem.

      Volume: 116 Issue: 2 Pages: 123-129

    • DOI

      10.1002/qua.25032

    • Related Report
      2016 Research-status Report 2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Addition reaction of alkyl radical to C60 fullerene: Density functional theory study2016

    • Author(s)
      H. Tachikawa and H. Kawabata
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 55 Issue: 2S Pages: 02BB01-02BB01

    • DOI

      10.7567/jjap.55.02bb01

    • NAID

      120005898493

    • Related Report
      2016 Research-status Report 2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Effects of single water molecule on proton transfer reaction in uracil dimer cation2016

    • Author(s)
      H. Tachikawa
    • Journal Title

      Theor. Chem. Acc.

      Volume: 135 Issue: 3 Pages: 1-9

    • DOI

      10.1007/s00214-016-1807-y

    • NAID

      120005971287

    • Related Report
      2016 Research-status Report 2015 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Electronic States of Alkyl Radical-Functionalized C20 Fullerene: Density Functional Theory (DFT) Study2016

    • Author(s)
      S. Abe, S. Kawano, Y. Toida, M. Nakamura, S. Inoue, Y. Yoshida, H. Sano, H. Kawabata, and H. Tachikawa
    • Journal Title

      Jpn. J. Applied Phys

      Volume: 55 Issue: 3S2 Pages: 03DD03-03DD03

    • DOI

      10.7567/jjap.55.03dd03

    • Related Report
      2016 Research-status Report 2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Molecular Design of Ionization-Induced Proton Switching Element Based on Fluorinated DNA Base Pair2016

    • Author(s)
      H. Tachikawa and H. Kawabata
    • Journal Title

      J. Phys. Chem. A

      Volume: 120 Issue: 9 Pages: 1529-1535

    • DOI

      10.1021/acs.jpca.6b00328

    • Related Report
      2016 Research-status Report 2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Electronic structures of hydrogen functionalized carbon nanotube: Density functional theory (DFT) study2016

    • Author(s)
      H. Tachikawa, T. Iyama, and H. Kawabata
    • Journal Title

      Solid State Sci.

      Volume: 44 Pages: 138-143

    • DOI

      10.1016/j.solidstatesciences.2016.03.004

    • Related Report
      2016 Research-status Report 2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Ionization dynamics of water dimer on ice surface2016

    • Author(s)
      H. Tachikawa
    • Journal Title

      Surf. Sci.

      Volume: 647 Pages: 1-7

    • DOI

      10.1016/j.susc.2015.11.011

    • Related Report
      2016 Research-status Report 2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Electronic states of aryl radical functionalized graphenes: Density functional theory study2016

    • Author(s)
      H. Tachikawa and H. Kawabata
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 55 Issue: 6S1 Pages: 06GK05-06GK05

    • DOI

      10.7567/jjap.55.06gk05

    • NAID

      210000146661

    • Related Report
      2016 Research-status Report
    • Peer Reviewed
  • [Journal Article] Ionization Dynamics of the Branched Water Cluster: A Long-lived Non-Proton-transferred Intermediate2016

    • Author(s)
      H. Tachikawa and T. Takada
    • Journal Title

      Comput. Theor. Chem.

      Volume: 1989 Pages: 13-20

    • DOI

      10.1016/j.comptc.2016.05.008

    • NAID

      120006491477

    • Related Report
      2016 Research-status Report
    • Peer Reviewed
  • [Journal Article] Ionization dynamics of small water clusters: Proton transfer rate2016

    • Author(s)
      H. Tachikawa and T. Takada
    • Journal Title

      Chem. Phys.

      Volume: 475 Pages: 9-13

    • DOI

      10.1016/j.chemphys.2016.05.024

    • Related Report
      2016 Research-status Report
    • Peer Reviewed
  • [Journal Article] Effects of a Single Water Molecule on the Reaction Barrier of Interstellar CO2 Formation Reaction2016

    • Author(s)
      H. Tachikawa and H. Kawabata
    • Journal Title

      J. Phys. Chem. A

      Volume: 120 Issue: 33 Pages: 6596-6603

    • DOI

      10.1021/acs.jpca.6b05563

    • Related Report
      2016 Research-status Report
    • Peer Reviewed
  • [Journal Article] Reaction Dynamics Following Ionization of Ammonia Dimer Adsorbed on Ice Surface2016

    • Author(s)
      H. Tachikawa
    • Journal Title

      J. Phys. Chem. A

      Volume: 120 Issue: 37 Pages: 7301-7310

    • DOI

      10.1021/acs.jpca.6b04699

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Density functional theory study on oligosilane-functionalized C-60 fullerene2016

    • Author(s)
      S. Yoshizawa, S. Abe, M. Mutoh, T. Kusaka, M. Nakamura, Y. Yoshida, J. Iida, H. Kawabata and H. Tachikawa
    • Journal Title

      Jpn. J. Appl. Phys.

      Volume: 56 Issue: 1S Pages: 01AE03-01AE03

    • DOI

      10.7567/jjap.56.01ae03

    • NAID

      210000147387

    • Related Report
      2016 Research-status Report
    • Peer Reviewed
  • [Journal Article] Simple size-controlled preparation of micro-/nano-sized fullerene C60 particles using different chain-length diaminoalkane compounds2015

    • Author(s)
      M. Mutoh, S. Abe, K. Nakayama, S. Yoshizawa, M. Nakamura, T. Kusaka, Y. Yoshida J. Iida, and T. Takada
    • Journal Title

      Nano Biomedicine

      Volume: 7 Issue: 1 Pages: 87-92

    • DOI

      10.3390/atoms4010004

    • NAID

      130005150633

    • Related Report
      2016 Research-status Report 2015 Research-status Report
    • Peer Reviewed
  • [Journal Article] Alkali metal mediated C-C bond coupling reaction2015

    • Author(s)
      H. Tachikawa
    • Journal Title

      J. Chem. Phys

      Volume: 142 Issue: 6 Pages: 064301-064301

    • DOI

      10.1063/1.4906944

    • NAID

      120005602526

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Proton transfer rates in ionized water clusters (H2O)n (n=2-4)2015

    • Author(s)
      H. Tachikawa and T. Takada
    • Journal Title

      RSC Adv.

      Volume: 5 Issue: 9 Pages: 6945-6953

    • DOI

      10.1039/c4ra14763d

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Electronic states of alkali metal-NTCDA complexes: A DFT study2015

    • Author(s)
      H. Tachikawa and H. Kawabata
    • Journal Title

      Solid State Sci.

      Volume: 48 Pages: 141-146

    • DOI

      10.1016/j.solidstatesciences.2015.08.002

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Structures and electronic states of halogen-terminated graphene nano-flakes2015

    • Author(s)
      H. Tachikawa and T. Iyama
    • Journal Title

      Solid State Sci.

      Volume: 50 Pages: 91-96

    • DOI

      10.1016/j.solidstatesciences.2015.10.016

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Interaction of Methyl Radical (CH3) with C60 Fullerene: Density Functional Theory (DFT) Study2015

    • Author(s)
      H. Tachikawa and T. Iyama
    • Journal Title

      Phys. Status Solidi C

      Volume: 12 Issue: 6 Pages: 659-663

    • DOI

      10.1002/pssc.201400354

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Initial photooxidation mechanism leading to reactive radical formation of polythiophene derivatives2015

    • Author(s)
      Y. Aoyama, T. Yamanari, T. Murakami, H. Tachikawa
    • Journal Title

      Polym. J.

      Volume: 47 Issue: 1 Pages: 26-30

    • DOI

      10.1038/pj.2014.81

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Presentation] Interaction of H2 with Metal Atoms on Graphene Surface: Density Functional Theory (DFT) Study2018

    • Author(s)
      Hiroto Tachikawa, Tetsuji Iyama
    • Organizer
      ISPlasma 2018 & IC-PLANTS 2018
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Electronic States of Hydrogen Added Carbon Materials: Density Functional Theory (DFT) Study2018

    • Author(s)
      Tetsuji Iyama, Takahiro Fukuzumi, Hiroshi Kawabata, Hiroto Tachikawa
    • Organizer
      ISPlasma 2018 & IC-PLANTS 2018
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 氷表面が反応速度を加速する化学反応の理論研究2018

    • Author(s)
      福澄孝博, 田地川浩人
    • Organizer
      化学系学協会北海道支部2018年冬季研究発表会
    • Related Report
      2017 Annual Research Report
  • [Presentation] グラフェン-金属超錯体の水素貯蔵メカニズム:理論的アプローチ2018

    • Author(s)
      加藤晃一, 井山哲二, 田地川浩人
    • Organizer
      化学系学協会北海道支部2018年冬季研究発表会
    • Related Report
      2017 Annual Research Report
  • [Presentation] グラフェンによる水素貯蔵メカニズムの理論解明2018

    • Author(s)
      井山哲二, 加藤晃一, 田地川浩人
    • Organizer
      化学系学協会北海道支部2018年冬季研究発表会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 水クラスターのイオン化反応ダイナミクス:プロトン移動速度と星間分子反応への適用2017

    • Author(s)
      福澄孝博、田地川浩人
    • Organizer
      化学系学協会北海道支部2017年冬季研究発表会
    • Place of Presentation
      北海道大学(札幌市)
    • Year and Date
      2017-01-17
    • Related Report
      2016 Research-status Report
  • [Presentation] グラフェンーリチウム系による水素貯蔵メカニズムの理論解明2017

    • Author(s)
      井山哲二、加藤晃一、田地川浩人
    • Organizer
      化学系学協会北海道支部2017年冬季研究発表会
    • Place of Presentation
      北海道大学(札幌市)
    • Year and Date
      2017-01-17
    • Related Report
      2016 Research-status Report
  • [Presentation] グラフェン表面の金属原子(イオン)の電子状態と動的挙動2017

    • Author(s)
      加藤晃一、井山哲二、田地川浩人
    • Organizer
      化学系学協会北海道支部2017年冬季研究発表会
    • Place of Presentation
      北海道大学(札幌市)
    • Year and Date
      2017-01-17
    • Related Report
      2016 Research-status Report
  • [Presentation] 最小フラーレンC20とアルカリ金属の反応性2017

    • Author(s)
      川畑弘、田地川浩人
    • Organizer
      化学系学協会北海道支部2017年冬季研究発表会
    • Place of Presentation
      北海道大学(札幌市)
    • Year and Date
      2017-01-17
    • Related Report
      2016 Research-status Report
  • [Presentation] A DFT Study on oligosilane-functionalized nanocarbon materials2017

    • Author(s)
      Yuko Era, Shigeaki Abe, Mariko Nakamura, Yasuhiro Yoshida, and Hiroto Tachikawa
    • Organizer
      IWUMD-2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Interaction of H2 with Metal Atoms on Graphene Surface: Density Functional Theory (DFT) Study2017

    • Author(s)
      Hiroto Tachikawa, and Tetsuji Iyama
    • Organizer
      IWUMD 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Interaction of Hydrogen Atom with Carbon Materials: Density Functional Theory (DFT) Study2017

    • Author(s)
      Tetsuji Iyama, Takahiro Fukuzumi, Hiroto Tachikawa
    • Organizer
      IWUMD-2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] リチウム-グラフェン系による水素貯蔵メカニズムの理論解明2017

    • Author(s)
      田地川浩人, 井山哲二, 福澄孝博
    • Organizer
      第31回分子シミュレーション討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] DNA損傷チミンダイマーの修復反応ダイナミクス:ダイレクト・アブイニシオMD法によるアプローチ2017

    • Author(s)
      川畑弘, 田地川浩人
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 宇宙空間の氷表面に吸着した分子の光イオン化ダイナミクス:ダイレクト・アブイニシオMD法によるアプローチ2017

    • Author(s)
      福澄孝博, 田地川浩人
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] グラフェン表面へ吸着したリチウムによる水素貯蔵メカニズムの理論2017

    • Author(s)
      井山哲二, 田地川浩人
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 紫外線によるDNA損傷の理論的研究2017

    • Author(s)
      福澄孝博, 田地川浩人
    • Organizer
      第41回有機電子移動化学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 電子捕捉後のチミンダイマーの反応ダイナミクス2017

    • Author(s)
      川畑弘, 田地川浩人
    • Organizer
      第41回有機電子移動化学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] DFT Study on the Radical-Functionalized Graphenes and Fullerenes2017

    • Author(s)
      Shigeaki Abe, Yuko Era, Yukari Nakagawa, Hiroto Tachikawa
    • Organizer
      EM-NANO 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] DFT Study on the Interaction of Hydrogen Atom with Graphene Nano-Flakes2017

    • Author(s)
      Hiroshi Kawabata, Tetsuji Iyama, Hiroto Tachikawa
    • Organizer
      EM-NANO 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Computer Aided Molecular Design of Functionalized Fullerenes and Graphenes2017

    • Author(s)
      Hiroto Tachikawa, Tetsuji Iyama, and Hiroshi Kawabata
    • Organizer
      EM-NANO 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Density Functional Theory (DFT) Study on the Interaction of H2 with Metal Atoms on Graphene Surface2017

    • Author(s)
      Tetsuji Iyama, Takahiro Fukuzumi, Hiroto Tachikawa
    • Organizer
      EM-NANO 2017
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 紫外線によるDNA損傷の理論的研究2017

    • Author(s)
      福澄孝博, 田地川浩人
    • Organizer
      日本ケミカルバイオロジー学会 第12回年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] DNA損傷チミンダイマーの修復反応機構の理論解明2017

    • Author(s)
      川畑 弘, 田地川 浩人
    • Organizer
      日本ケミカルバイオロジー学会 第12回年会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 水クラスターのイオン化反応ダイナミクス:プロトン移動速度と星間反応2017

    • Author(s)
      福澄孝博, 田地川浩人
    • Organizer
      化学系学協会北海道支部2017年冬季研究発表会
    • Related Report
      2017 Annual Research Report
  • [Presentation] 最小フラーレンC20とアルカリ金属の反応性2017

    • Author(s)
      川畑弘, 田地川浩人
    • Organizer
      化学系学協会北海道支部2017年冬季研究発表会
    • Related Report
      2017 Annual Research Report
  • [Presentation] グラフェン表面の金属(イオン)の電子状態と動的挙動2017

    • Author(s)
      加藤晃一, 井山哲二, 田地川浩人
    • Organizer
      化学系学協会北海道支部2017年冬季研究発表会
    • Related Report
      2017 Annual Research Report
  • [Presentation] グラフェン-リチウム系による水素貯蔵メカニズムの理論解明2017

    • Author(s)
      井山哲二, 加藤晃一, 田地川浩人
    • Organizer
      化学系学協会北海道支部2017年冬季研究発表会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Density Functional Theory (DFT) Study on the Radical-Functionalized Graphenes and Fullerenes2016

    • Author(s)
      H. Kawabata, T. Iyama, and H. Tachikawa
    • Organizer
      12th International Conference on Nano and Micro Electronics(ICNME 2016)
    • Place of Presentation
      神戸国際会議場(神戸市)
    • Year and Date
      2016-12-14
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Density Functional Theory (DFT) Study on the Interaction of Hydrogen Atom with Carbon Materialss2016

    • Author(s)
      H. Tachikawa and T. Iyama
    • Organizer
      12th International Conference on Nano and Micro Electronics(ICNME 2016)
    • Place of Presentation
      神戸国際会議場(神戸市)
    • Year and Date
      2016-12-14
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Molecular Design of Radical-Functionalized Fullerene and Carbon Nanotubes (CNT): A DFT Study2016

    • Author(s)
      H. Tachikawa, T. Iyama, and H. Kawabata
    • Organizer
      29th International Microprocesses and Nanotechnology Conference(MNC 2016)
    • Place of Presentation
      ANAクラウンプラザホテル(京都市)
    • Year and Date
      2016-11-08
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Computer Aided-Molecular Design of Organic Radical-Functionalized Graphene: Density Functional Theory (DFT) Study2016

    • Author(s)
      T. Iyama, H. Kawabata, and H.Tachikawa
    • Organizer
      29th International Microprocesses and Nanotechnology Conference(MNC 2016)
    • Place of Presentation
      ANAクラウンプラザホテル(京都市)
    • Year and Date
      2016-11-08
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Molecular Design of Electronic Device of the C20-M system (M = Li, Na, K)2016

    • Author(s)
      H. Kawabata and H. Tachikawa
    • Organizer
      Asian Conference on Nanoscience & Nanotechnology(AsiaNANO 2016)
    • Place of Presentation
      札幌コンベンションセンター(札幌市)
    • Year and Date
      2016-10-10
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Computer Aided-Molecular Design of Functionalized Fullerenes and Graphenes2016

    • Author(s)
      H. Tachikawa, T. Iyama, and H. Kawabata
    • Organizer
      Asian Conference on Nanoscience & Nanotechnology(AsiaNANO 2016)
    • Place of Presentation
      札幌コンベンションセンター(札幌市)
    • Year and Date
      2016-10-10
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Density Functional Theory (DFT) Study on Electronic States of Organic Radical-Functionalized Graphene and Fullerene2016

    • Author(s)
      T. Iyama, H. Kawabata, and H. Tachikawa
    • Organizer
      KJF-International Conference on Organic Materials for Electronics and Photonics 2016(KJF-ICOMEP2016)
    • Place of Presentation
      アクロス福岡国際会議場(福岡市)
    • Year and Date
      2016-09-04
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Molecular Design of Functionalized Fullerenes and Graphene2016

    • Author(s)
      H. Tachikawa and T. Iyama
    • Organizer
      KJF-International Conference on Organic Materials for Electronics and Photonics 2016(KJF-ICOMEP2016)
    • Place of Presentation
      アクロス福岡国際会議場(福岡市)
    • Year and Date
      2016-09-04
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Electronic States of Organic Radical-Functionalized Graphenes and Fullerenes: Density Functional Theory (DFT) Study2016

    • Author(s)
      T.Iyama, H. Kawabata, T. Fukuzumi, and H. Tachikawa
    • Organizer
      Compound Semiconductor Week 2016(CSW 2016)
    • Place of Presentation
      富山国際会議場(富山市)
    • Year and Date
      2016-06-26
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Molecular Design of Functionalized Fullerenes and Graphenes: Density Functional Theory (DFT) Study2016

    • Author(s)
      H. Tachikawa, T. Iyama, and H. Kawabata
    • Organizer
      Compound Semiconductor Week 2016(CSW 2016)
    • Place of Presentation
      富山国際会議場(富山市)
    • Year and Date
      2016-06-26
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Electronic States of Alkyl Radical Functionalized Fullerene (R-C60): Density Functional Theory (DFT) Study2016

    • Author(s)
      S. Abe and H. Tachikawa
    • Organizer
      ISPlasma/IC-PLANTS2016
    • Place of Presentation
      名古屋大学(名古屋市)
    • Year and Date
      2016-03-06
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Computer Aided-Molecular Design of Functionalized Fullerenes and Graphenes: Density Functional Theory (DFT) Study2015

    • Author(s)
      H. Tachikawa
    • Organizer
      28th International Microprocesses and Nanotechnology Conference (MNC 2015)
    • Place of Presentation
      富山国際会議場(富山県)
    • Year and Date
      2015-11-10
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Computer Aided Molecular Design of Electronic Device of the Smallest Fullerene C20: Interaction with Alkali ion and Atom, Solvation Process2015

    • Author(s)
      H. Kawabata and H. Tachikawa
    • Organizer
      28th International Microprocesses and Nanotechnology Conference (MNC 2015)
    • Place of Presentation
      富山国際会議場(富山県)
    • Year and Date
      2015-11-10
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Molecular Design of Functionalized Nano-Carbon Materials: Styrene-Functionalized Graphene and C602015

    • Author(s)
      T. Iyama and H. Tachikawa
    • Organizer
      28th International Microprocesses and Nanotechnology Conference (MNC 2015)
    • Place of Presentation
      富山国際会議場(富山県)
    • Year and Date
      2015-11-10
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Promotion of the hydrogen abstraction reaction from the triplet excited state by intermolecular hydrogen bonding2015

    • Author(s)
      H. Kawabata and H. Tachikawa
    • Organizer
      1st International Symposium of Institute for Catalysis - Global Collaboration in Catalysis Science toward Sustainable Society
    • Place of Presentation
      北海道大学(札幌市)
    • Year and Date
      2015-10-14
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Proton Transfer Rates in Ionized Water Clusters (H2O)n (n=2-7)2015

    • Author(s)
      T. Fukuzumi and H. Tachikawa
    • Organizer
      1st International Symposium of Institute for Catalysis - Global Collaboration in Catalysis Science toward Sustainable Society
    • Place of Presentation
      北海道大学(札幌市)
    • Year and Date
      2015-10-14
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Interaction of Alkyl Radicals with Fullerene (C60): Density Functional Theory (DFT) Study2015

    • Author(s)
      H. Tachikawa
    • Organizer
      Eighth International Conference on Molecular Electronics and Bioelectronics (M&BE8)
    • Place of Presentation
      タワーホール船堀(東京都江戸川区)
    • Year and Date
      2015-06-22
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Density Functional Theory (DFT) Study on Interaction of hydrogen Atom with Graphene and C60 Surfaces2015

    • Author(s)
      H. Tachikawa
    • Organizer
      The 5th International Symposium on Organic and Inorganic Electronic Materials and Related Nanotechnologies (EM-NANO 2015)
    • Place of Presentation
      ときメッセ(新潟県)
    • Year and Date
      2015-06-16
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Interaction of Organic Radical with Carbon Materials: Density Functional Theory (DFT) Study2015

    • Author(s)
      H. Tachikawa
    • Organizer
      The 5th International Symposium on Organic and Inorganic Electronic Materials and Related Nanotechnologies (EM-NANO 2015)
    • Place of Presentation
      ときメッセ(新潟県)
    • Year and Date
      2015-06-16
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] The Mechanism of H2 Desorption on Small Graphene Chips: DFT Study2015

    • Author(s)
      H. Kawabata and H. Tachikawa
    • Organizer
      The 5th International Symposium on Organic and Inorganic Electronic Materials and Related Nanotechnologies (EM-NANO 2015)
    • Place of Presentation
      ときメッセ(新潟県)
    • Year and Date
      2015-06-16
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Interaction of Organic Radical with Nano-graphene: Density Functional Theory (DFT) Study2015

    • Author(s)
      T. Iyama and H. Tachikawa
    • Organizer
      The 5th International Symposium on Organic and Inorganic Electronic Materials and Related Nanotechnologies (EM-NANO 2015)
    • Place of Presentation
      ときメッセ(新潟県)
    • Year and Date
      2015-06-16
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] DFT Study on the Interaction of Polycyclic Aromatic Hydrocarbon (PAHs) with Hydrogen Atom2015

    • Author(s)
      H. Tachikawa
    • Organizer
      31st Symposium on Chemical Kinetics and Dynamics
    • Place of Presentation
      北海道大学(札幌市)
    • Year and Date
      2015-06-03
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Presentation] Reaction Mechanism of Hydrogen with Polycyclic Aromatic Hydrocarbon (PAHs) Cation2015

    • Author(s)
      H. Tachikawa
    • Organizer
      31st Symposium on Chemical Kinetics and Dynamics
    • Place of Presentation
      北海道大学(札幌市)
    • Year and Date
      2015-06-03
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research
  • [Remarks] 田地川浩人

    • URL

      http://www.eng.hokudai.ac.jp/labo/elemat/tachikawa/index.htm

    • Related Report
      2017 Annual Research Report
  • [Remarks] 電子材料化学研究室

    • URL

      http://elemat-mc.eng.hokudai.ac.jp/saito_4/Resarch_Achievement.html

    • Related Report
      2015 Research-status Report

URL: 

Published: 2015-04-16   Modified: 2019-03-29  

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