Invited Talks

Invited Talks

2018 2017 2016 2015 2014 2013


2018

International
  • M. Ratanasak, T. Yamamoto, M. Suginome, and J. Hasegawa, “Exploring the Enantioselective Mechanism of Pd Catalyst with Polyquinoxaline Ligand for Asymmetric Hydrosilylation of Styrene”
    2019 National Symposium for Molecular Chirality, Beijing University of Chemical Technology, China, Oct. 21, 2018.
  • J. Hasegawa, “Computational Chemistry with Constraint Force”
    A Satellite Symposium to celebrate Prof. Kenichi Fukui’s 100th birthday, Fukui Institute for Fundamental Chemistry, Kyoto University, Japan, Oct. 13, 2018.
  • A. Nakayama, “Role of the Acid-Base and Redox Sites on Catalytic Reactions at the Liquid/Metal-Oxide Interface: First-Principle Simulations”
    Nanotalk, National Nanotechnology Center (NANOTEC), Pathum Thani, Thailand, Sep. 11, 2018.
  • A. Nakayama, “Catalytic reactions at the liquid/metal-oxide interface: first-principle molecular dynamics simulation”
    The 8th IUPAC International Conference on Green Chemistry, Shangri-La Hotel, Bangkok, Thailand, Sep. 9-14, 2018.
  • Y. Ohtsuka, Y. Nishikawa, H. Ogihara, I. Yamanaka, and J. Hasegawa, “Methane to Ethane Conversion by Liquid Metal Indium: A DFT Mechanistic Study”
    2018 International Symposium on Advancement and Prospect of Catalysis Science & Technology, The University of Sydney, Australia, July 25-27, 2018.
  • A. Nakayama, “Role of the Acid-Base and Redox Sites on Catalytic Reactions at the Liquid/Metal-Oxide Interface: First-Principle Simulations”
    Special Seminar, Vidyasirimedhi Institute of Science and Technology (VISTEC), Rayong, Thailand, Jul. 9, 2018.
  • A. Nakayama, “Role of the Acid-Base and Redox Sites on Catalytic Reactions at the Liquid/Metal-Oxide Interface: First-Principle Simulations”
    PERCH-CIC Congress X: 2018 International Congress for Innovation in Chemistry, Jomtien Palm Beach Hotel & Resort, Pattaya, Chonburi, Thailand, Jul. 4-7, 2018.
  • Y. Ohtsuka, “Selected Configuration Interaction Method Using Sampled First-Order Corrections to Wave Functions”
    4th Computational Chemistry Symposium of ICCMSE 2018, The Met Hotel, Greece, Mar. 14-18, 2018.
  • A. Nakayama, “Role of the Acid-Base and Redox Sites on Catalytic Reactions at the Liquid/CeO2 Interface”
    International Congress on Pure & Applied Chemistry (ICPAC) 2018, Sokhalay Angkor Resort & Spa, Cambodia, Mar. 7-10, 2018.
  • Y. Ohtsuka, Y. Nishikawa, H. Ogihara, I. Yamanaka, J. Hasegawa, “Theoretical Study on Conversion of Methane to Higher Hydrocarbons by Liquid-Metal Indium”
    International Congress on Pure & Applied Chemistry (ICPAC) 2018, Sokhalay Angkor Resort & Spa, Cambodia, Mar. 7-10, 2018.
  • J. Hasegawa, “Theoretical Study on Reaction Mechanisms Involving Intersystem Crossing”
    Pure and Applied Chemistry International Conference 2018 (PACCON 2018), ICC Hat Yai, Thailand, Feb. 7-9, 2018.
  • A. Nakayama, “Catalytic Reactions at the Liquid/CeO2 Interface: Role of the Acid-Base and Redox Sites”
    Pure and Applied Chemistry International Conference 2018 (PACCON 2018), ICC Hat Yai, Thailand, Feb. 7-9, 2018.
  • Y. Ohtsuka, “Selected Configuration Interaction method using sampled correction vectors: Theory and Algorithm”
    International Workshop on Massively Parallel Programming for Quantum Chemistry and Physics 2018, RIKEN Nishina hall, Japan, Jan. 15-17, 2018.
Domestic
  • 長谷川淳也, “複雑系化学反応機構への計算化学アプローチ”
    日本化学会東北支部青森地区講演会,弘前大学,青森県弘前市, 2018年10月5日.
  • 中山哲, “第一原理シミュレーションによる固体触媒反応解析”
    日本セラミックス協会第52回基礎科学部会セミナー「セラミックスと計算科学」,かんぽの宿小樽,北海道小樽市, 2018年6月1-2日.
  • 中山哲, “固体酸化物/液相界面における触媒反応”
    研究会「化学反応のポテンシャル曲面とダイナミックス」, 群馬大学セミナーハウス,群馬県吾妻郡, 2018年3月30-31日.
  • 中山哲, “第一原理反応ダイナミクス計算による光機能性材料と不均一系触媒の理論的設計”
    日本化学会第98春季年会 中長期テーマシンポジウム「複雑系のための分子科学-分子機能はどこまで予言できるか」, 日本大学理工学部船橋キャンパス,千葉県船橋市, 2018年3月20日.


2017

International
  • J. Hasegawa, “Constraint Structure Optimization for Minimum Energy Intersystem Crossing Point”
    The 8-th Asia Pacific Association of Theoretical and Computational Chemists (APATCC8), Indian Institute of Technology Bombay, Mumbai, India, Dec. 15-17, 2017.
  • J. Hasegawa, “Constraint Structure Optimization for Minimum Energy Intersystem Crossing Point”
    Theoretical Design of Materials with Innovative Functions Based on Element Strategy and Relativistic Electronic Theory, Tokyo Metropolitan University, Tokyo, Japan, Dec. 8-9, 2017.
  • J. Hasegawa, “Constraint Structure Optimization for Minimum Energy Intersystem Crossing Point”
    The XXII-th Quantum Systems in Chemistry, Physics, and Biology (QSCP), Changsha, China, Oct. 16-21, 2017.
  • A. Nakayama, “First-Principles Simulations of Catalytic Reactions at the Liquid/Ceria Interface”
    The 9th Conference of the Asian Consortium on Computational Materials Science (ACCMS-9), Kuala Lumpur, Malaysia, Aug. 8-11, 2017.
  • M. Ratanasak, M. Suginome, and J. Hasegawa, “Exploring the Enantioselective Mechanism of Chiral Materials Based Poly(quinoxaline-2,3-diyl)s for Asymmetric Hydrosilylation of Styrene”
    The 9th Conference of the Asian Consortium on Computational Materials Science (ACCMS-9), Kuala Lumpur, Malaysia, Aug. 8-11, 2017.
  • J. Hasegawa, M. Ohbo, Y. Hoshimoto, and S. Ogoshi, “Theoretical Study of Frustrated Lewis Pair for Activation of Stable Chemical Bonds”
    The 21th International Annual Symposium on Computational Science and Engineering (ANSCSE 21), Thailand Science Park, Pathum Thani, Thailand, Aug. 3-4, 2017.
  • A. Nakayama, “Catalytic Reactions at the Liquid/Metal-Oxide Interface: Role of the Acid-Base Sites”
    The 21th International Annual Symposium on Computational Science and Engineering (ANSCSE 21), Thailand Science Park, Pathum Thani, Thailand, Aug. 3-4, 2017.
  • M. Ratanasak, M. Suginome, and J. Hasegawa, “Theoretical Study on Enantioselective Hydrosilylation of Styrene Catalyzed by Palladium with Helical Poly(quinoxaline-2,3-diyl)s Chiral Phosphine Ligand”
    The 21th International Annual Symposium on Computational Science and Engineering (ANSCSE 21), Thailand Science Park, Pathum Thani, Thailand, Aug. 3-4, 2017.
  • J. Hasegawa, “Excited-State Molecular Interactions: a First-Order Interacting Space Approach”
    3rd Japan-Thai workshop on Theoretical and Computational Chemistry 2017, Yokohama City University, Yokohama, Japan, July 14-15, 2017.
  • J. Hasegawa, “Constraint Structure Optimization for a Particular Energy Minimum”
    2017 Summer Symposium of KCS-Physical Chemistry Division and 2017 Korea-Japan Molecular Science Symposium, Haeundae Tivoli Hotel, Busan, Korea, July 10-12, 2017.
  • J. Hasegawa, K. Yanai, K. Ishimura, “Excited-State Molecular Interactions: a First-Order Interacting Space Approach”
    International Symposium on Pure & Applied Chemistry (ISPAC) 2017, Ho Chi Minh City, Vietnam, June 8-9, 2017.
  • A. Nakayama, “First-principles simulations of catalytic reactions at the liquid/CeO2 interface: role of the acid‐base sites”
    International Symposium on Pure & Applied Chemistry (ISPAC) 2017, Ho Chi Minh City, Vietnam, June 8-9, 2017.
  • A. Nakayama, “Role of Oxygen Ions in Metal-Oxide Devices and Catalysis: First-Principles Simulations”
    Kickoff Meeting to Explore the New Field of Molecular Soft Matter, Kasetsart University, Bangkok, Thailand, Mar. 14, 2017.
Domestic
  • 長谷川淳也, “系間交差を含む触媒反応経路に関する理論的研究”
    触媒・電池元素戦略研究拠点 第11回公開シンポジウム, 京都大学, 京都府, 2017年10月4日.
  • 中山哲, “第一原理計算による酸化セリウム触媒の機能解析”
    第120回触媒討論会, 愛媛大学城北キャンパス,愛媛県松山市, 2017年9月12-14日.
  • 中山哲, “Role of Oxygen Ions in Metal-Oxide ReRAM and Catalysis: First-Principles Simulations” (第一原理計算による酸化物ReRAMと酸化物触媒の機能解明に向けて)
    九州大学先導物質化学研究所講演会(Nanoscience and nanotechnology seminar), 九州大学筑紫キャンパス,福岡県春日市, 2017年3月7日.
  • 長谷川淳也, “拘束条件を付したポテンシャル面上の最適化問題”
    スーパーコンピューターワークショップ 「これまでの理論・計算科学を振り返り今後を展望する」, 自然科学研究機構計算科学研究センター,愛知県岡崎市, 2017年2月1日.


2016

International
  • J. Hasegawa, “Constraint Structure Optimization on Potential Energy Surface”
    Thai-Japan Symposium in Chemistry, Chiang Mai University, Chiang Mai, Thailand, Nov. 15, 2016.
  • A. Nakayama, “Catalytic reactions at the liquid/metal-oxide interface: role of the acid-base sites”
    Japan-France-Spain Joint Symposium on Theoretical and Computational Science of Complex Systems, Kyoto, Japan, Oct. 26-28, 2016. [URL]
  • A. Nakayama, “Catalytic Reactions at the Water/Ceria Interface: Role of the Acid-Base Sites”
    International Symposium on Multi-Scale Simulation of Condensed-Phase Reacting Systems (MSCRS2016), Nagoya University, Nagoya, Japan, Oct. 10-13, 2016. [URL]
  • Y. Chen, “Coordination Strategy to Realize Sextuply Bonded Complex. Theoretical Prediction”
    International Symposium on Multi-Scale Simulation of Condensed-Phase Reacting Systems (MSCRS2016), Nagoya University, Nagoya, Japan, Oct. 10-13, 2016. [URL]
  • J. Hasegawa, “Transition states of spin-crossing reactions”
    EMN Meeting on Computation and Theory, Las Vegas, USA, Oct. 10-14, 2016.
  • N. Nakatani, “Ab initio Quantum Chemistry for Iron Complexes”
    Base Metal Catalysis Symposium, Princeton, NJ, USA, Sep. 2-3, 2016.
  • J. Hasegawa, “Transition states of spin-crossing reactions”
    International Symposium on Pure & Applied Chemistry (ISPAC) 2016 “Recent Advances in Pure & Applied Chemistry”, Borneo Convention Centre Kuching, Kuching, Sarawak, Malaysia, Aug. 15-18, 2016.
  • A. Nakayama, “Role of the Acid-Base Sites in Catalytic Reactions at the Water/CeO2(111) Interface: First-Principles Simulations”
    International Symposium on Pure & Applied Chemistry (ISPAC) 2016 “Recent Advances in Pure & Applied Chemistry”, Borneo Convention Centre Kuching, Kuching, Sarawak, Malaysia, Aug. 15-18, 2016.
  • N. Nakatani, “Matrix Product Multi-Linear Algebra Library”
    International Workshop on Tensor Networks and Quantum Many-Body Problems, ISSP, Kashiwa, Japan, June. 27, 2016.
  • A. Nakayama, “First-principles simulations of oxygen vacancy transport at the metal/metal-oxide interface”
    ICCMSE 2016 (Computational Chemistry), Athens, Greece, Mar. 17-20, 2016, 2016.  [URL]
  • J. Hasegawa, “Theoretical Study of Excited States of Photosynthetic Reaction Center:Photoabsorption, electron transfer, and photoprotection”
    The 2016 Pure and Applied Chemistry International Conference (PACCON 2016), Bangkok, Thailand, Feb. 9-12, 2016.
  • N. Nakatani, “QC-DMRG Algorithm on the Tree Tensor Network States”
    The 75th Okazaki Conference Tensor Network States: Algorithms and Applications, Okazaki Conference Center, Okazaki, Japan, Jan. 11-14, 2016.
Domestic
  • 中山哲, “酸化セリウム触媒の酸・塩基点の役割:第一原理シミュレーションによる解析”
    ポスト「京」重点課題⑤「エネルギーの高効率な創出,変換・貯蔵,利用の新規基盤技術の開発」 第1回連携推進ワークショップ:触媒元素戦略研究との連携を求めて, 北海道大学,札幌市, 2016年11月29-30日.
  • 長谷川淳也, “拘束条件を付したポテンシャル面上の最適化問題”
    第3回電子状態理論シンポジウム, 早稲田大学, 東京都新宿区, 2016年11月5日.
  • 中谷直輝, “量子化学における多体相関問題と密度行列繰込み群”
    「トポロジカル物性と計算物質科学が創出する新物質科学に関する研究会」, 東京大学物性研究所, 千葉県柏市, 2016年3月8日.
  • 中山哲, “第一原理シミュレーションによる抵抗変化型メモリの動作機構の検討”
    精密工学会超精密加工専門委員会第69回研究会 「固体表面・界面における分子デバイス開発の新展開」, ホテル新大阪コンファレンスセンター, 大阪府大阪市, 2016年1月15日.


2015

International
  • J. Hasegawa, “Excited States and Molecular Interactions in Proteins and Solutions”
    The 2nd China-Japan-Korea Tripartite Workshop on Theoretical and Computational Chemistry, Kobe, Japan, Jan. 21-23, 2015.
  • J. Hasegawa, “Transition State of Spin-State Crossing Reactions”
    19th International Annual Symposium on Computational Science and Engineering (ANSCSE19), Ubon Ratchathani, Thailand, Jun. 17-19, 2015, 2015.
  • A. Nakayama, “Excite-State Relaxation Dynamics of Pyrimidine Bases”
    The 15th ICQC Satellite Meeting, “Recent Advances in Quantum Dynamics and Thermodynamics of Complex Systems”, Beijing, China, Jun. 4-7, 2015.
  • A. Nakayama, “Computational Study of Excited-State Relaxation Dynamics of Pyrimidine Bases”
    The International Conference on Theoretical and High-Performance Computational Chemistry (ICT-HPCC15), Qingdao, China, Sep. 26-29, 2015.
  • J. Hasegawa, “Theoretical Study of CO2 Fixation by a Bifunctional Porphyrin Catalyst”
    ICIQ-FIFC Spain-Japan Joint Symposium on Theoretical and Computational Chemistry of Comple Systems, Tarragona, Spain, Nov. 25-27, 2015.
  • J. Hasegawa, “Excited states and molecular interactions in photofunctional proteins”
    Computational Approaches for the Study of Chemical and Biological Systems, Madrid, Spain, Nov. 23, 2015.
  • J. Hasegawa, “CO2 fixation mechanism of bifunctional porphyrin catalyst: a theoretical study”
    PACIFICHEM 2015, Symposium (#277), Interplay between Theory and Experiment in Catalytic Research, Honolulu, USA, Dec. 15-20, 2015.
  • N. Nakatani, “DMRG and Matrix Product States”
    Asian Winter School in Quantum Chemistry, Hong Kong, China, Dec. 7-11, 2015.
  • A. Nakayama, “Vibrational spectroscopy of noble-gas compounds in matrix environments: a hybrid quantum-classical simulation”
    PACIFICHEM 2015, Symposium (#199), Recent Progress in Matrix Isolation Species, Honolulu, USA, Dec. 15-20, 2015.
Domestic
  • 長谷川淳也, “凝集系における分子の励起状態と分子間相互作用”
    理研シンポジウム「生体分子系量子化学計算の最前線」, 理化学研究所, 埼玉県和光市, 2015年1月22-23日.


2014

International
  • J. Hasegawa, “Excited states of molecules in proteins and solutions”
    CRC-EC Joint International Symposium on Chemical Theory for Complex Systems, Atlanta, U.S.A., Jan. 9-10, 2014.
  • A. Nakayama, “Photophysics of Pyrimidine Nucleobases”
    CRC-EC Joint International Symposium on Chemical Theory for Complex Systems, Atlanta, U.S.A., Jan. 9-10, 2014.
  • J. Hasegawa, “Excited states and molecular interactions in photofunctional proteins”
    Ultrafast Processes in Proteins: Theory and Experiment, 247th American Chemical Society National Meeting \& Exposition, Dallas, U.S.A., Mar. 16-20, 2014.
  • J. Hasegawa, “Molecular Excited States in Proteins and Solutions: a Theoretical Study on Molecular Interactions”
    Molecular Science and Synthesis of Functional Molecules for Next Generation, Higashihiroshima, Japan, Mar. 10-11, 2014.
  • N. Nakatani, “Tensor Network Perspectives in Quantum Chemistry”
    CMSI International Workshop 2014, Kobe, Japan, Oct. 20, 2014.
  • A. Nakayama, “Computational study of relaxation dynamics of pyrimidine bases in the gas and solution phases”
    Vietnam Malaysia International Chemical Congress (VMICC) 2014, Hanoi, Vietnam, Nov. 7-10, 2014.
  • J. Hasegawa, “Excited States and Molecular Interactions in Proteins and Solutions”
    Quantum System in Chemistry and Physics, Tamkang, Taiwan, Nov.11-17, 2014.
  • A. Nakayama, “Photophysics of DNA bases: potential energy surfaces and relaxation dynamics”
    The 18th Malaysian International Chemical Congress (18MICC) 2014, Kuala Lumpur, Malaysia, Nov. 3-5, 2014.
  • N. Nakatani, “Tensor Network in Chemistry: Recent DMRG/TTNS Studies and Perspectives for Catalysis Research”
    Tensor Network States: Algorithms and Applications, Beijing, China, Dec.1, 2014.
Domestic
  • 中谷直輝, “DMRG線形応答理論と強相関係の励起状態計算”
    基礎物理学研究所研究会「量子多体系研究の新しい潮流」, 京都大学基礎物理学研究所, 京都府京都市, 2014年12月15日.
  • 中山哲, “量子シミュレーションによる原子核・電子の複合系ダイナミクス”
    第114回触媒討論会, 広島大学東広島キャンパス, 広島県東広島市, 2014年9月25-27日.
  • 中山哲, “複雑分子系に対しての量子シミュレーション”
    分子科学若手の会・夏の学校, いこいの村能登半島, 石川県志賀町, 2014年8月18-22日.
  • 中山哲, “第一原理・シミュレーションによる溶液内光化学反応と自由エネルギー解析”
    日本化学会第94春季年会中長期テーマシンポジウム「複雑系のための分子科学 -理論研究によるアプローチ」, 名古屋大学東山キャンパス, 愛知県名古屋市, 2014年3月27日.
  • 中山哲, “量子シミュレーションによる原子核・電子の複合系ダイナミクス”
    日本化学会北海道支部奨励賞受賞講演, 北海道大学, 北海道札幌市, 2014年1月29日.
  • 長谷川淳也, “凝集系における分子の励起状態と分子間相互作用”
    神楽坂・凝縮系理論研究会, 東京理科大学, 東京都新宿区, 2014年1月25日.


2013

International
  • J. Hasegawa, “Computational Chemistry for Complex Systems: Environmental Effect in Proteins and Solutions”
    The Fourth Joint Symposium of PCOSS-CRC, Sapporo, Japan, May 9, 2013.
  • J. Hasegawa, “Electrostatic and Quantum Mechanical Molecular Interactions Controlling Excitation Energies of Chromophore in Proteins and Solutions”
    The 15-th Asian Chemical Congress, Singapore, Singapore, Aug. 20-23, 2013.
  • N. Nakatani, “Tree Tensor Network States (TTNS) and post-DMRG theory for Quantum Chemistry: Generalization of the DMRG Algorithm”
    CMSI International Symposium 2013, Tokyo, Japan, Oct. 21-22, 2013.
  • N. Nakatani, “Tree Tensor Network States (TTNS) and post-DMRG theory for Quantum Chemistry: Generalization of the DMRG Algorithm”
    CMSI International Satellite Meeting 2013 in Kobe, Kobe, Japan, Oct. 16-18, 2013.
  • J. Hasegawa, “Molecular Excited States in Proteins and Solutions”
    5th JCS International Symposium on Theoretical Chemistry, Nara, Japan, Dec. 2-6, 2013.
  • N. Nakatani, “Post-Density Matrix Renormalization Group Theory: Linear Response Theory and More”
    Taipei Tensor Network Workshop 2013, Taipei, Taiwan, Dec. 2-5, 2013.
Domestic
  • 長谷川淳也, “光機能性蛋白質の励起状態と分子間相互作用”
    東京大学応用化学科談話会, 東京大学, 東京都文京区, 2013年10月19日.
  • 長谷川淳也, “凝集系における分子の励起状態”
    第36回溶液化学シンポジウム・プレシンポジウム, 北海道大学, 北海道札幌市, 2013年10月8日.
  • 長谷川淳也, “複雑系の電子状態計算・励起状態解析 触媒への適用に向けて”
    第112回触媒討論会, 秋田大学, 秋田県秋田市, 2013年9月18-20日.
  • 長谷川淳也, “複雑分子系への理論化学によるアプローチ”
    第53回オーロラセミナー, ホテル花神楽, 北海道上川郡東神楽町, 2013年7月21-22日.
  • 中山哲, “溶液内光化学反応と自由エネルギー解析: 第一原理シミュレーション”
    研究会「化学反応のポテンシャル曲面とダイナミックス」, 京都大学, 京都府京都市, 2013年3月30日.
  • 長谷川淳也, “視物質・蛍光蛋白質におけるカラーチューニング:分子間相互作用の理論解析”
    セミナー, 岡山大学, 岡山県岡山市, 2013年3月5日.

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