Development of ELG-RP-TS method for efficient transition state controle in polymerization reactions

• Project/Area Number: 16KT0059
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Multi-year Fund
• Section: 特設分野
• Research Field: Transition State Control
• Research Institution: Kyushu University
• Principal Investigator: Aoki Yuriko 九州大学, 総合理工学研究院, 教授 (10211690)
• Project Period (FY): 2016-07-19 – 2020-03-31
• Project Status: Completed (Fiscal Year 2019)
• Budget Amount: ¥18,590,000 (Direct Cost: ¥14,300,000、Indirect Cost: ¥4,290,000); Fiscal Year 2018: ¥5,850,000 (Direct Cost: ¥4,500,000、Indirect Cost: ¥1,350,000); Fiscal Year 2017: ¥5,850,000 (Direct Cost: ¥4,500,000、Indirect Cost: ¥1,350,000); Fiscal Year 2016: ¥6,890,000 (Direct Cost: ¥5,300,000、Indirect Cost: ¥1,590,000)
• Keywords: 量子化学計算 / メタロセン触媒 / Ziegler Natta触媒 / 高分子反応 / 効率的遷移状態探索 / Elongation法 / Through Space/Bond解析 / 電子状態 / 遷移状態 / 量子化学 / ELG-RP-TS法

Outline of Final Research Achievements

The purpose of this project is to contribute on a field where reaction control and catalytic design are difficult. It was implemented by means of introducing a new transition state search method while taking advantage of the unique quantum chemical calculation theory -Elongation (ELG) method- for large-scale molecular systems. We introduced two types of approach: one is to construct an ELG-Hessian method that efficiently calculates the Hessian matrix around the active region which is chemically important and the other is to establish an efficient Replica-Path (ELG-RP) method that does not require heavy Hessian calculations. The method was applied to homogeneous and heterogeneous catalytic reactions. In addition, to analysis of each orbital interaction at transition state we developed a Through Space/Bond method for transition structure analysis.

Academic Significance and Societal Importance of the Research Achievements

Elongation法による安定構造最適化において、既存ab initioプログラムの構造最適化法を駆使しても到達できない別の安定構造を高効率で見出しうることが分かってきた。これを遷移状態計算に応用することにより、これまで不可能であった複雑系の遷移状態探索を効率よく成し遂げうることに繋がる。工業的に反応過程が不明である触媒反応解析に適用すると、ミクロな電子状態レベルでの原理的な反応解明が可能となり、現実の触媒設計の的を絞れる基礎データを提供できる。計算手法を整備すれば、高分子合成のための触媒開発のみならず環境触媒の設計においても、合成前に役立つ反応設計ツールとして社会に役立つと期待できる。

Research Products

• [Int'l Joint Research] 華南師範大学(中国)
• [Int'l Joint Research] ジャギロニアン大学(ポーランド)
• [Int'l Joint Research] サンクトペテルブルク州立大学(ロシア連邦)
• [Journal Article] Elongation toward Linear Scaling: Two Electron Integrals in Regionally Localized Molecular Orbital Basis (2019)
  • Author(s): D. R. Price, L. Peng, S. Li, F. L. Gu, and Y. Aoki
  • Journal Title: Acta Scientiarum Naturalium Universitatis Sunyatseni Volume: 58 Pages: 91-102
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Rational Method of Monitoring Molecular Transformations on Metal-Oxide Nanowire Surfaces (2019)
  • Author(s): C. Wang, T. Hosomi, K. Nagashima, T. Takahashi, G. Zhang, M. Kanai, H. Zeng, W. Mizukami, N. Shioya, T. Shimoaka, Y. Aoki, J. Terao, T. Hasegawa and T. Yanagida
  • Journal Title: Nano Lett. Volume: 19 Issue: 4 Pages: 2443-2449
  • DOI: 10.1021/acs.nanolett.8b05180
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Extraction of One-Handed Helical Frontier Orbital in Even [n]Cumulenes by Breaking Mirror Images of Right- and Left-Handed Helical Orbitals: Theoretical Study (2019)
  • Author(s): Orimoto Yuuichi、Aoki Yuriko、Imamura Akira
  • Journal Title: The Journal of Physical Chemistry C Volume: 印刷中 Issue: 17 Pages: 11134-11139
  • DOI: 10.1021/acs.jpcc.9b01829
  • Peer Reviewed
• [Journal Article] Extent of Structural Change during the Reaction and Its Relationship to Isoselectivity in Polypropylene Polymerization with ansa-Zirconocene/Borate Catalyst: A Computational Study (2019)
  • Author(s): Y. Orimoto, S. Shirane, and Y. Aoki
  • Journal Title: J. Comput. Chem. Volume: 40 Issue: 30 Pages: 2622-2635
  • DOI: 10.1002/jcc.26040
  • Peer Reviewed
• [Journal Article] Synthesis of Monodispersedly Sized ZnO Nanowires from Randomly Sized Seeds (2019)
  • Author(s): Zhao Xixi、Nagashima Kazuki、Zhang Guozhu、Hosomi Takuro、Yoshida Hideto、Akihiro Yuya、Kanai Masaki、Mizukami Wataru、Zhu Zetao、Takahashi Tsunaki、Suzuki Masaru、Samransuksamer Benjarong、Meng Gang、Yasui Takao、Aoki Yuriko、Baba Yoshinobu、Yanagida Takeshi
  • Journal Title: Nano Letters Volume: 20 Issue: 1 Pages: 599-605
  • DOI: 10.1021/acs.nanolett.9b04367
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Ab initio electronic structure calculation of polymononucleotide, a model of B-type DNA (2018)
  • Author(s): Teramae Hiroyuki、Aoki Yuriko
  • Journal Title: AIP Conference Proceedings Volume: 2040 Pages: 020013-020013
  • DOI: 10.1063/1.5079055
  • Peer Reviewed
• [Journal Article] One-Handed Helical Orbitals in Conjugated Molecules (2018)
  • Author(s): Aoki Yuriko、Orimoto Yuuichi、Imamura Akira
  • Journal Title: ACS Central Science Volume: 4 Issue: 6 Pages: 664-665
  • DOI: 10.1021/acscentsci.8b00228
  • Peer Reviewed
• [Journal Article] Role of Pyridinium Groups and Iodide Ions in Photoelectrochromism in Viologen-Based Ion-Pair Charge-Transfer Complexes: Molecular Orbital Analysis (2018)
  • Author(s): Orimoto Yuuichi、Ishimoto Kosuke、Aoki Yuriko
  • Journal Title: The Journal of Physical Chemistry C Volume: 122 Issue: 8 Pages: 4546-4556
  • DOI: 10.1021/acs.jpcc.7b10281
  • Peer Reviewed
• [Journal Article] Theoretical Study of Cu Intercalation Through a Defect in Zero-Layer Graphene on SiC Surface (2017)
  • Author(s): Yuuichi Orimoto, Kohei Otsuka, Kazuma Yagyu, Hiroshi Tochihara,Takayuki Suzuki, and Yuriko Aoki
  • Journal Title: The Journal of Physical Chemistry C Volume: 121 Issue: 13 Pages: 7294-7302
  • DOI: 10.1021/acs.jpcc.7b00314
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Importance of Through-Space Interaction of [2,2′]-Paracyclophane-oligo(p-phenylenevinylene) Molecular Wires for Photovoltaic Application and Effective Wire Design by Chemical Substitution (2017)
  • Author(s): Yuuichi Orimoto, Kohei Kato, and Yuriko Aoki
  • Journal Title: The Journal of Physical Chemistry C Volume: 121 Issue: 33 Pages: 17703-17711
  • DOI: 10.1021/acs.jpcc.7b05730
  • Peer Reviewed
• [Journal Article] An attempt at ab initio crystal orbital calculation of electronic structure of B-type model-DNA (2017)
  • Author(s): Hiroyuki Teramae and Yuriko Aoki
  • Journal Title: AIP Conference Proceedings Volume: 1906 Pages: 030023-030023
  • DOI: 10.1063/1.5012302
  • Peer Reviewed
• [Journal Article] An Attempt at Theoretical Calculation of Electronic Structure of model-DNA (2016)
  • Author(s): 寺前裕之、青木百合子
  • Journal Title: Journal of Computer Chemistry, Japan Volume: 15 Issue: 6 Pages: 219-220
  • DOI: 10.2477/jccj.2016-0057
  • NAID: 130005310498
  • ISSN: 1347-1767, 1347-3824
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] An efficient unrestricted PCM-elongation method for large high-spin polymer/dendrimer systems (2016)
  • Author(s): Xun Zhu, Yuuichi Orimoto, and Yuriko Aoki
  • Journal Title: Z. Phys. Chem. Volume: 印刷中 Issue: 5-7 Pages: 667-680
  • DOI: 10.1515/zpch-2015-0722
  • Peer Reviewed
• [Journal Article] Development of molecular fragment interaction method for designing organic ferromagnets (2016)
  • Author(s): Xun Zhu and Yuriko Aoki
  • Journal Title: Journal of Mathematical Chemistry Volume: 54 Issue: 8 Pages: 1585-1595
  • DOI: 10.1007/s10910-016-0638-3
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Automated property optimization via ab initio O(N) elongation method: application to (hyper-)polarizability in DNA (2016)
  • Author(s): Yuuichi Orimoto and Yuriko Aoki
  • Journal Title: The Journal of Chemical Physics Volume: 145 Issue: 2
  • DOI: 10.1063/1.4956456
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Computational study of Cu-containing artificial DNA: twist angle dependence of magnetism (2016)
  • Author(s): Yuuichi Orimoto and Yuriko Aoki
  • Journal Title: ChemistrySelect Volume: 1 Issue: 17 Pages: 5521-5529
  • DOI: 10.1002/slct.201600940
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Computational scheme to determine local vibrations of large systems using elongation method (2016)
  • Author(s): Lin Jin, Yun-an Yan, and Yuriko Aoki
  • Journal Title: Theoretical Chemistry Accounts Volume: 136 Issue: 1
  • DOI: 10.1007/s00214-016-2030-6
  • Peer Reviewed / Acknowledgement Compliant
• [Presentation] 高分子における量子化学計算 (2019)
  • Author(s): 青木 百合子
  • Organizer: 高分子東海シンポジウム
  • Invited
• [Presentation] Ge(001)表面におけるPTCDA分子のホッピング過程の第一原理計算：協奏的機構と遷移状態構造 (2019)
  • Author(s): 塩田知弥、水上渉、栃原浩、柳生数馬、鈴木孝将、青木百合子
  • Organizer: 日本表面真空学会九州支部学術講演会
• [Presentation] 第一原理計算によるGe(001)表面上でのPTCDA分子拡散機構の解明 (2019)
  • Author(s): 塩田知弥, 水上渉, 栃原浩, 柳生数馬, 鈴木孝将, 青木百合子
  • Organizer: 第56回化学関連支部合同九州大会
• [Presentation] Linear-scaling two-ways elongation method for local perturbation on nanotubes/DNA (2019)
  • Author(s): Y. Aoki, Y. Orimoto, and A. Pomogaeva
  • Organizer: Current Trends in Theoretical Chemistry VIII(CTTC 8)
  • Int'l Joint Research / Invited
• [Presentation] 直線炭素鎖分子Cumuleneの特異な螺旋状分子軌道―化学修飾による左右螺旋の分離と機能設計― (2019)
  • Author(s): 折本 裕一，大川 育子，青木 百合子
  • Organizer: 第13回分子科学討論会
• [Presentation] 特異的な構造特性と電子状態を示す有限ナノリボンと有機太陽電池ワイヤへの応用 (2019)
  • Author(s): 青木 百合子，折本 裕一
  • Organizer: 第13回分子科学討論会
• [Presentation] 第一原理計算によるGe(001)表面上でのPTCDA分子ホッピングの解析 (2019)
  • Author(s): 塩田 知弥，水上 渉，栃原 浩，柳生 数馬，鈴木 孝将，青木 百合子
  • Organizer: 第13回分子科学討論会
• [Presentation] Geometry optimization of polymers via ONIOM based elongation method (2019)
  • Author(s): Denis Mashkovtsev, 水上 渉, Jacek Korchowiec, Anna Stachowicz-kusnierz, 青木 百合子
  • Organizer: 第13回分子科学討論会
• [Presentation] A linear scaling approach for efficient geometry optimization in perturbed DNAs (2019)
  • Author(s): Y. Aoki, Y. Orimoto, and A. Pomogaeva
  • Organizer: The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC2019)
  • Int'l Joint Research / Invited
• [Presentation] Computer-aided molecular design for DNA bulge recognition ligands by order-N elongation method (2019)
  • Author(s): Y. Orimoto, A. Pomogaeva, K. Hisama, A. Yano, K. Miyagawa, K. Nakatani, and Y. Aoki
  • Organizer: The 46th International Symposium on Nucleic Acids Chemistry(ISNAC2019)
  • Int'l Joint Research
• [Presentation] Elongation法によるDNA損傷修復解明のための見える化システムの構築 (2019)
  • Author(s): 青木 百合子、 折本 裕一
  • Organizer: 2019年度 九州大学オープンイノベーションワークショップ
• [Presentation] Elucidation of the diffusion mechanism of PTCDA on Ge(001) using first principles calculations (2019)
  • Author(s): T. Shiota, W. Mizukami, H. Tochihara, K. Yagyu, T. Suzuki, and Y. Aoki
  • Organizer: 81st Okazaki Conference : Forefront of Measurement Technologies for Surface Chemistry and Physics in Real-Space, k-Space, and Real-Time
  • Int'l Joint Research
• [Presentation] 高分子における量子化学計算 (2019)
  • Author(s): 青木 百合子
  • Organizer: 2018東海シンポジウム
  • Invited
• [Presentation] High throughput molecular design/exploration for DNA bulge/mismatch recognition: computational approach by elongation method (2018)
  • Author(s): Y. Orimoto, A. Pomogaeva, A. Yano, K. Nakatani, and Y. Aoki
  • Organizer: The 45th International Symposium on Nucleic Acids Chemistry(ISNAC2018)
  • Int'l Joint Research
• [Presentation] Ab initio MO study of propylene polymerization by zirconocene/borate catalyst (2018)
  • Author(s): Y. Orimoto, S. Shirane, and Y. Aoki
  • Organizer: 16-th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry
  • Int'l Joint Research
• [Presentation] Elongation method for efficient material design by quantum chemical calculations (2018)
  • Author(s): Y. Aoki
  • Organizer: 16-th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry
  • Int'l Joint Research / Invited
• [Presentation] Efficient electronic states calculations by elongation method and its application to DNA, Nanotubes, and functional polymer design (2018)
  • Author(s): Y. Aoki
  • Organizer: St. Petersburg State University
  • Int'l Joint Research / Invited
• [Presentation] ナノリボン末端修飾による構造転移に関する量子化学的研究―有機太陽電池ワイヤー設計に向けてー (2018)
  • Author(s): 青木 百合子, 折本 裕一
  • Organizer: シンポジウム「化学反応経路探索のニューフロンティア2018」
• [Presentation] メタロセン触媒の高イソ選択的オレフィン重合反応の量子化学的機構解明 ―遷移状態構造における歪と緩和― (2018)
  • Author(s): 折本 裕一, 白根 聡, 青木 百合子
  • Organizer: シンポジウム「化学反応経路探索のニューフロンティア2018」
• [Presentation] モデルDNAのHartree-Fock計算(2) (2018)
  • Author(s): 寺前 裕之, 青木 百合子
  • Organizer: 第12回分子科学討論会
• [Presentation] 高精度かつ効率的ナノチューブ表面反応の電子状態解析法 (2018)
  • Author(s): A. Pomogaeva, 折本 裕一, 青木 百合子
  • Organizer: 第12回分子科学討論会
• [Presentation] H2Oを介した O2一I- 間の電荷移動励起についての理論的研究 (2018)
  • Author(s): 水上 渉，薮下 彰啓, 原田 明, 青木 百合子
  • Organizer: 第12回分子科学討論会
• [Presentation] 第一原理計算を用いた不均一ZieglerーNatta触媒のアルキル化過程の解析 (2018)
  • Author(s): 坂上 弘樹, 顔 忍, 水上 渉, 青木 百合子
  • Organizer: 第12回分子科学討論会
• [Presentation] リパーゼのエナンチオ選択性の発現に関する量子化学的反応機構解析 (2018)
  • Author(s): 汐見 彩花, 折本 裕一, 青木 百合子
  • Organizer: 第12回分子科学討論会
• [Presentation] 多階層Elongation構造最適化法によるDNAバルジ／ミスマッチ認識分子の効率探索と理論設計 (2018)
  • Author(s): 折本 裕一, A. Pomogaeva, 矢野 綾香, 中谷 和彦, 青木 百合子
  • Organizer: 第12回分子科学討論会
• [Presentation] Improving the elongation method: intermediate electrostatic field for DNA and proteins via genetic algorithms (2018)
  • Author(s): D. Mashkovtsev, W. Mizukami, J. Korchowiec, A. Stachowicz-kusnierz, and Y. Aoki
  • Organizer: 第12回分子科学討論会
• [Presentation] 光学スイッチ設計に向けたビオロゲン含有ポリマーのフォトエレクトロクロミズムに関する量子化学的研究 (2018)
  • Author(s): 石本 晃佑, 折本 裕一, 青木 百合子
  • Organizer: 第12回分子科学討論会
• [Presentation] Accelerating modeling of polymers: atomic charges via genetic algorithms (2018)
  • Author(s): D. Mashkovtsev, W. Mizukami, and Y. Aoki
  • Organizer: 三者連携シンポジウム 100年後の科学と社会を考える “数理・AI が解く未来 ～計算科学の展開と期待～”
• [Presentation] Development of efficient elongation method toward locally perturbed aperiodic nano/bio systems (2018)
  • Author(s): Y. Aoki, A. Pomogaeva, and Y. Orimoto
  • Organizer: 7th JCS SYMPOSIUM
  • Int'l Joint Research
• [Presentation] Mechanism of Highly Selective Olefin Polymerization by Metallocene Catalyst: Computational Approach (2018)
  • Author(s): Yuuichi Orimoto, Satoru Shirane, and Yuriko Aoki
  • Organizer: IRCCS-JST CREST Joint Symposium
  • Int'l Joint Research
• [Presentation] Ab Initio Electronic Structure Calculation of Polymononucleotide, a Model of B‐type DNA (2018)
  • Author(s): Hiroyuki Teramae and Yuriko Aoki
  • Organizer: 14th International Conference of Computational Methods in Sciences and Engineering(ICCMSE 2018)
  • Int'l Joint Research
• [Presentation] Elongation method for efficient quantum chemistry calculations toward functional designs of bio/nano materials (2018)
  • Author(s): 青木 百合子, 水上 渉, 大川 育子, 折本 裕一
  • Organizer: 第1回 九州大学女性研究者ダイバーシティシンポジウム ―理工系分野―
• [Presentation] Efficient quantum chemical method for functional material design (2017)
  • Author(s): Yuriko Aoki
  • Organizer: The 10th International Conference on Computational Physics (ICCP10)
  • Place of Presentation: Holiday Inn Macao (China)
  • Year and Date: 2017-01-16
  • Int'l Joint Research / Invited
• [Presentation] Efficient quantum chemical method for functional material design (2017)
  • Author(s): Yuriko Aoki
  • Organizer: The 10th International Conference on Computational Physics(ICCP10)
  • Int'l Joint Research / Invited
• [Presentation] Ab Initio Crystal Orbital Calculation of Electronic Structure of B-type model-DNA (2017)
  • Author(s): Hiroyuki Teramae and Yuriko Aoki
  • Organizer: 11th Triennial Congress of the World Association of Theoretical and Computational Chemists(WATOC 2017)
  • Int'l Joint Research
• [Presentation] Ab Initio Calculations on Polymononucleotide and Polydinucleotides as Model of B-type DNA Polymers (2017)
  • Author(s): Hiroyuki Teramae and Yuriko Aoki
  • Organizer: 11th European Conference on Theoretical and Computational Chemistry(EUCO-TCC 2017)
  • Int'l Joint Research
• [Presentation] 第一原理計算によるPt-Rhバイメタリックナノ粒子触媒の物性評価 (2017)
  • Author(s): 山本 瞳, 水上 渉, 木村 加奈, 北條 元, 青木 百合子, 永長 久寛
  • Organizer: 第120回触媒討論会
• [Presentation] Zr,Hfを導入した不均一系 Ziegler-Natta 触媒の理論化学的研究 (2017)
  • Author(s): 坂上 弘樹, 水上 渉, 青木 百合子
  • Organizer: 第120回触媒討論会
• [Presentation] 表面化学反応に対する第一原理遷移状態計算のガウス過程を用いた高速化 (2017)
  • Author(s): 水上 渉, 青木 百合子
  • Organizer: 第120回触媒討論会
• [Presentation] Elongation法による生体高分子の効率的構造最適化および反応解析法 (2017)
  • Author(s): 青木 百合子, 水上 渉, 伊藤 雅浩, 折本 裕一
  • Organizer: 第11回分子科学討論会
• [Presentation] 生体分子の反応機構解明と機能設計を目指した量子化学的手法開発とその応用 (2017)
  • Author(s): 折本 裕一, 汐見 彩花, 青木 百合子
  • Organizer: 第11回分子科学討論会
• [Presentation] メタロセン触媒重合の構造制御機構の解明と超効率的計算手法によるポリマー特性の解析 (2017)
  • Author(s): 白根 聡, 折本 裕一, 青木 百合子
  • Organizer: 第11回分子科学討論会
• [Presentation] モデルDNAのHartree-Fock計算 (2017)
  • Author(s): 寺前 裕之, 青木 百合子
  • Organizer: 第11回分子科学討論会
• [Presentation] Elongation法を用いた化学反応計算とポテンシャル面のon the fly構築によるその高速化 (2017)
  • Author(s): 水上 渉, 青木 百合子
  • Organizer: 第11回分子科学討論会
• [Presentation] Computational design of DNAs: property control via elongation method (2017)
  • Author(s): Yuuichi Orimoto and Yuriko Aoki
  • Organizer: The 44th International Symposium on Nucleic Acids Chemistry(ISNAC 2017)
  • Int'l Joint Research
• [Presentation] Selectivity of olefin polymerization with metallocene catalyst and the effects of producted polymers on its mechanism (2017)
  • Author(s): Satoru Shirane, Yuuichi Orimoto, and Yuriko Aoki
  • Organizer: The 19th Cross Straits Symposium on Energy and Environmental Science and Technology(CSS-EEST19)
  • Int'l Joint Research
• [Presentation] An efficient NLO functional optimization by elongation method for nanotubes and DNA (2016)
  • Author(s): Yuriko Aoki and Yuuichi Orimoto
  • Organizer: Stereodynamics 2016
  • Place of Presentation: Institute of Atomic and Molecular Sciences (Taiwan)
  • Year and Date: 2016-11-06
  • Int'l Joint Research / Invited
• [Presentation] Modeling Molecular Interactions in Halogen-bonding Cocrystal (2016)
  • Author(s): Wataru Mizukami and Yuriko Aoki
  • Organizer: International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems ( MSCRS2016 )
  • Place of Presentation: 名古屋大学 (愛知県名古屋市)
  • Year and Date: 2016-10-10
  • Int'l Joint Research
• [Presentation] Theoretical approach to the property and reaction design of DNA/proteins by through- space/bond interaction analysis and elongation method (2016)
  • Author(s): Yuuichi Orimoto and Yuriko Aoki
  • Organizer: 第43回国際核酸化学シンポジウム
  • Place of Presentation: 熊本大学 (熊本県熊本市)
  • Year and Date: 2016-09-27
  • Int'l Joint Research
• [Presentation] 閉殻系および開殻系 Elongation 法の展開と機能性ナノワイヤへの応用 (2016)
  • Author(s): Yuriko Aoki, Wataru Mizukami, Yuuichi Orimoto, and Kai Liu
  • Organizer: 第10回分子科学討論会
  • Place of Presentation: 神戸ファッションマート (兵庫県神戸市)
  • Year and Date: 2016-09-13
• [Presentation] 酵素反応機構解明のための軌道相互作用解析法の開発と応用 (2016)
  • Author(s): Yuuichi Orimoto and Yuriko Aoki
  • Organizer: 第10回分子科学討論会
  • Place of Presentation: 神戸ファッションマート (兵庫県神戸市)
  • Year and Date: 2016-09-13
• [Presentation] Linear-scaling elongation method for efficient search of the best functional polymers-applications to DNA (2016)
  • Author(s): Yuriko Aoki and Yuuichi Orimoto
  • Organizer: Current Trends in Theoretical Chemistry VII
  • Place of Presentation: Jagiellonian University (Poland)
  • Year and Date: 2016-09-04
  • Int'l Joint Research / Invited
• [Presentation] スピン制約を導入したElongation法の開発 (2016)
  • Author(s): Wataru Mizukami and Yuriko Aoki
  • Organizer: 第10回分子科学討論会
  • Place of Presentation: 神戸ファッションマート (兵庫県神戸市)
• [Book] Quantum chemical approach for organic ferromagnetic material design (2017)
  • Author(s): Yuriko Aoki, Yuuichi Orimoto, and Akira Imamura
  • Total Pages: 138
  • Publisher: Springer International Publishing
  • ISBN: 9783319498294