Updated on 2024/07/28

Information

 

写真a

 
AOKI YURIKO
 
Organization
Faculty of Engineering Sciences Department of Advanced Materials Science and Engineering Professor
Interdisciplinary Graduate School of Engineering Sciences Department of Interdisciplinary Engineering Sciences(Joint Appointment)
Title
Professor
Profile
量子化学の分野で発展した電子状態理論を、材料設計や物質合成のための指針とするためには、一次元系(高分子)・二次元系(表面)・三次元系(固体)に向けた巨大系の電子状態を正しく記述する方法を確立する必要がある。  高分子・一次元物質・ナノ構造の効率的電子状態計算手法の開発を行うとともに、凝集系において発現する電気的・磁気的性質、非線形光学現象、協同現象などの物性を求めるための定式化を行い、凝集系の物性をミクロな立場から引き出すための基礎作りを行っている。さらに、固体の表面や界面への拡張、種々の機能物性の解明および新機能物質設計への指針の提案、構造や反応性を合成前に予測するための分子設計手法の確立を目指している。

Degree

  • Doctor of Science

Research History

  • 信州大学 1988年−1990年 広島大学 1990年−2004年

Research Interests・Research Keywords

  • Research theme:Highly accurate Order(N) computational method for gigantic systems and material design for nano-bio systems

    Keyword:Quantum chemistry, electronic states, MO method, gigantic systems, polymers,Elongation method

    Research period: 2004.3

Awards

  • 平成25年度九州大学研究活動表彰

    2013.11   九州大学   平成25年度九州大学研究活動表彰

  • 平成24年度九州大学研究活動表彰

    2012.11   九州大学  

  • 平成23年度九州大学研究活動表彰

    2011.11   九州大学  

  • 平成22年度科学研究費補助金特別研究員審査委員表彰

    2011.9   日本学術振興会  

  • 平成22年度九州大学研究活動表彰

    2010.11   九州大学  

  • The Research Excellence Award of ICCMSE 2010

    2010.10   European Society of Computational Methods in Science and Engineering   for outstanding research in quantum chemistry

  • 九州大学研究・産学官連携活動表彰

    2009.5   九州大学  

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Papers

  • Fast and accurate calculation of UV-Vis spectrum with Modified Local Excitation Approximation Reviewed International journal

    D. Mashkovtsev, Y. Orimoto, and Y. Aoki

    J. Chem. Theory Comput.   19   5548 - 5562   2023.7

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jctc.3c00266

  • Theoretical design of durable and strong polycarbonate against photodegradation Reviewed International journal

    X. Huang, Y. Orimoto, and Y. Aoki

    Phys. Chem. Chem. Phys.   2024.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1039/D3CP03533F

  • Effects of fluid flow on the rate limiting for CO2 capture by an AEEA containing membrane Reviewed International journal

    @M. Higashino, #D. Aso, @Y. Yamashita, @Y. Orimoto, and @Y. Aoki

    J. Environ. Chem. Eng.   11 ( 5 )   110820   2023.10

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.jece.2023.110820

  • Multiscale investigation for CO2 capture using membrane with AEEA: Significance of fluid flow and AEEA content to CO2 permeance Reviewed International journal

    M. Higashino, D. Aso, Y. Orimoto, and Y. Aoki

    Int. J. Heat Mass Transf.   2023.2

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  • Why does 2-(2-aminoethylamino)ethanol have superior CO2 separation performance to monoethanolamine?: A computational study Reviewed International journal

    D. Aso, Y. Orimoto, M. Higashino, I. Taniguchi, and Y. Aoki

    Phys. Chem. Chem. Phys.   2022.5

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1039/D2CP01136K

  • Local electronic structure analysis by ab initio elongation method: a benchmark using DNA block polymers Reviewed International journal

    Y. Orimoto, K. Hisama, and Y. Aoki

    J. Chem. Phys.   2022.5

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1063/5.0087726

  • Computational approach for investigating the mechanism of carbon dioxide interaction by 2-(2-aminoethylamino)ethanol: a significant role of water molecule Reviewed International journal

    D. Aso, Y. Orimoto, M. Higashino, I. Taniguchi, and Y. Aoki

    Chem. Phys. Lett.   2021.11

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.cplett.2021.139070

  • Ab initio multi-level layered elongation method and its application to local interaction analysis between DNA bulge and ligand molecules Reviewed International journal

    K. Hisama, Y. Orimoto, A. Pomogaeva, K. Nakatani, and Y. Aoki

    J. Chem. Phys.   2021.7

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1063/5.0050096

  • Theoretical Analysis on Properties of Ground and Excited States for Photodissociation of C–O bond in Polycarbonate Reviewed International journal

    2021.7

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    DOI: 10.1021/acs.jpca.1c03074

  • Quantum chemistry-machine learning approach for predicting and elucidating molecular hyperpolarizability: Application to [2.2]paracyclophane-containing push-pull polymers Invited Reviewed International journal

    M. Ivonina, Y. Orimoto, and Y. Aoki

    J. Chem. Phys.   2021.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1063/5.0040342

  • A thermally robust and strongly oxidizing surface of WO3hydrate nanowires for electrical aldehyde sensing with long-term stability Reviewed International journal

    G. Zhang, T. Hosomi, W. Mizukami, J. Liu, K. Nagashima, T. Takahashi, M. Kanai, T. Sugiyama, T. Yasui, Y. Aoki, Y. Baba, J. C. Ho, and T. Yanagida

    J. Mater. Chem. A   2021.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1039/D0TA11287A

  • Microscopic Hopping Mechanism of Isolated PTCDA Molecule on Reactive Ge(001) Surface Reviewed International journal

    T. Shiota, W. Mizukami, H. Tochihara, K. Yagyu, T. Suzuki, and Y. Aoki

    J. Phys. Chem. C   2020.10

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcc.0c05858

  • Nonlinear optical properties of push-pull systems containing [2.2]paracyclophane: theoretical study via elongation method Reviewed International journal

    M. Ivonina, Y. Orimoto, and Y. Aoki

    Chem. Phys. Lett.   2020.9

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.cplett.2020.137760

  • Face-selective tungstate ions drive zinc oxide nanowire growth direction and dopant incorporation Reviewed International journal

    J. Liu, K. Nagashima, H. Yamashita, W. Mizukami, J. Uzuhashi, T. Hosomi, M. Kanai, X. Zhao, Y. Miura, G. Zhang, T. Takahashi, M. Suzuki, D. Sakai, B. Samransuksamer, Y. He, T. Ohkubo, T. Yasui, Y. Aoki, J. Ho, Y. Baba, and T. Yanagida

    Commun. Mater.   2020.8

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1038/s43246-020-00063-5

  • Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers Reviewed International journal

    J. Comput. Chem.   2020.7

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/jcc.26389

  • Synthesis of Monodispersedly Sized ZnO Nanowires from Randomly Sized Seeds Reviewed International journal

    X. Zhao, K. Nagashima, G. Zhang, T. Hosomi, H. Yoshida, Y. Akihiro, M. Kanai, W. Mizukami, Z. Zhu, T. Takahashi, M. Suzuki, B. Samransuksamer, G. Meng, T. Yasui, Y. Aoki, Y. Baba, and T. Yanagida

    Nano Lett. 2020   ( 20 )   599 - 605   2020.4

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.nanolett.9b04367

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  • Extent of Structural Change during the Reaction and Its Relationship to Isoselectivity in Polypropylene Polymerization with ansa-Zirconocene/Borate Catalyst: A Computational Study Reviewed International journal

    Y. Orimoto, S. Shirane, and Y. Aoki

    J. Comput. Chem.   2019.8

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/jcc.26040

  • Extraction of One-Handed Helical Frontier Orbital in Even [n]Cumulenes by Breaking Mirror Images of Right- and Left-Handed Helical Orbitals: Theoretical Study Reviewed International journal

    Y. Orimoto, Y. Aoki, and A. Imamura

    J. Phys. Chem. C   2019.4

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcc.9b01829

  • Rational Method of Monitoring Molecular Transformations on Metal-Oxide Nanowire Surfaces Reviewed International journal

    C. Wang, T. Hosomi, K. Nagashima, T. Takahashi, G. Zhang, M. Kanai, H. Zeng, W. Mizukami, N. Shioya, T. Shimoaka, T. Tamaoka, H. Yoshida, S. Takeda, T. Yasui, Y. Baba, Y. Aoki, J. Terao, T. Hasegawa, and T. Yanagida

    Nano Lett.   2019.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.nanolett.8b05180

  • Elongation toward Linear Scaling: Two Electron Integrals in Regionally Localized Molecular Orbital Basis Reviewed International journal

    D. R. Price, L. Peng, S. Li, F. L. Gu, and Y. Aoki

    Acta Scientiarum Naturalium Universitatis Sunyatseni   2019.1

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    DOI: 10.13471/j.cnki.acta.snus.2019.01.011

  • Ab Initio Electronic Structure Calculation of Polymononucleotide, a Model of B-type DNA Reviewed International journal

    H. Teramae and Y. Aoki

    AIP Conference Proceedings   2018.7

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    Language:English   Publishing type:Research paper (international conference proceedings)  

    DOI: 10.1063/1.5079055

  • One-handed Helical orbitals in conjugated molecules Reviewed International journal

    Y. Aoki, Y. Orimoto, and A. Imamura

    ACS Cent. Sci.   2018.5

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acscentsci.8b00228

  • Role of Pyridinium Groups and Iodide Ions in Photoelectrochromism in Viologen-Based Ion-Pair Charge-Transfer Complexes: Molecular Orbital Analysis Reviewed International journal

    Y. Orimoto, K. Ishimoto, and Y. Aoki

    J. Phys. Chem. C   2018.2

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcc.7b10281

  • An Attempt at Ab Initio Crystal Orbital Calculation of Electronic Structure of B-type Model-DNA Reviewed International journal

    H. Teramae and Y. Aoki

    AIP Conference Proceedings   2017.11

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    DOI: 10.1063/1.5012302

  • Importance of Through-Space Interaction of [2,2ʹ]-Paracyclophane-oligo(p-phenylenevinylene) Molecular Wires for Photovoltaic Application and Effective Wire Design by Chemical Substitution Reviewed International journal

    2017.7

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcc.7b05730

  • Theoretical Study of Cu Intercalation through a Defect in Zero-Layer Graphene on SiC Surface Invited Reviewed International journal

    Y. Orimoto, K. Otsuka, K. Yagyu, H. Tochihara, T. Suzuki, and Y. Aoki

    J. Phys. Chem. C   2017.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/acs.jpcc.7b00314

  • An Attempt at Theoretical Calculation of Electronic Structure of model-DNA Reviewed International journal

    H. Teramae and Y. Aoki

    J. Comput. Chem. Jpn.   2017.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.2477/jccj.2016-0057

  • Computational scheme to determine local vibrations of large systems using elongation method Reviewed International journal

    L. Jin, Y. Yan, and Y. Aoki

    Theor. Chem. Acc.   2016.12

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1007/s00214-016-2030-6

  • Computational study of Cu-containing artificial DNA: twist angle dependence of magnetism Reviewed International journal

    Y. Orimoto and Y. Aoki

    ChemistrySelect   2016.10

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/slct.201600940

  • Automated property optimization via ab initio O(N) elongation method: application to (hyper-)polarizability in DNA Reviewed International journal

    Y. Orimoto and Y. Aoki

    J. Chem. Phys.   2016.6

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1063/1.4956456

  • Development of molecular fragment interaction method for designing organic ferromagnets Reviewed International journal

    X. Zhu and Y. Aoki

    J. Math. Chem.   2016.5

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1007/s10910-016-0638-3

  • An efficient unrestricted PCM-elongation method for large high-spin polymer/dendrimer systems Reviewed International journal

    X. Zhu, Y. Orimoto, and Y. Aoki

    Z. Phys. Chem.   2016.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: DOI: 10.1515/zpch-2015-0722

  • Elongation method for electronic structure calculations of random DNA sequences Reviewed International journal

    Y. Orimoto, K. Liu, and Y. Aoki

    J. Comput. Chem.   2015.10

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: DOI: 10.1002/jcc.24047

  • Efficient prediction of high spin ground state stability in organic polyradicals under solvent effects Reviewed International journal

    X. Zhu and Y. Aoki

    Chem. Phys. Lett.   2015.9

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    DOI: doi:10.1016/j.cplett.2015.07.060

  • Intermediate electrostatic field for the generalized elongation method Reviewed International journal

    K. Liu, J. Korchowiec, and Y. Aoki

    ChemPhysChem   2015.5

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: DOI: 10.1002/cphc.201402901

  • Interaction of OH- with Xylan and Its Hydrated Complexes: Structures and Molecular Dynamics Study Using Elongation Method Reviewed International journal

    L. Jin, K. Liu, and Y. Aoki

    J. Mol. Model.   2015.5

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: doi:10.1007/s00894-015-2666-5

  • Development of minimized mixing molecular orbital method for designing organic ferromagnets Reviewed International journal

    X. Zhu and Y. Aoki

    J. Comput. Chem.   2015.4

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: DOI: 10.1002/jcc.23915

  • Ab initio O(N) elongation-counterpoise method for BSSE-corrected interaction energy analyses in biosystems Reviewed International journal

    Y. Orimoto, R. Yamamoto, P. Xie, K. Liu, A. Imamura, and Y. Aoki

    J. Chem. Phys.   2015.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1063/1.4913931

  • Theoretical investigation of the pressure-induced insulator-to-metal-to-insulator transitions in one-dimensional bis(dimethylglyoximato) platinum(II), Pt(dmg)2 Reviewed International journal

    K. Liu, Y. Orimoto, and Y. Aoki

    Polyhedron   2015.2

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    DOI: doi:10.1016/j.poly.2014.11.013

  • Intermediate electrostatic field for the elongation method Reviewed International journal

    J. Mol. Model.   2014.5

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: doi: 10.1007/s00894-014-2277-6

  • Reply to the Comment of Prof. Ladik on Peng Xie, Hiroyuki Teramae, Kai Liu, and Yuriko Aoki: “Electronic States of Mixed Base Pairs Systems of DNA and the Effect of Base Composition and Sequences on the Band Structures Using Screw Axis Translational Symmetry” Vol. 113, Page 489–496, (2013). Reviewed International journal

    114(4)   2014.2

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/qua.24543

  • Helical molecular orbitals around straight-chain polyyne oligomers as models for molecular devices Reviewed International journal

    A. Imamura and Y. Aoki

    Chem. Phys. Lett.   2013.12

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.cplett.2013.10.064

  • Stereoelectronic Effects in Menshutkin-Type SN2 Reactions: Theoretical Study Based on Through-Space/Bond Orbital Interaction Analysis Reviewed International journal

    L. Jiang, Y. Orimoto, and Y. Aoki

    J. Phys. Org. Chem.   26(11)   2013.11

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/poc.3186

  • Substituent Effects on Menshutkin-Type Reactions in the Gas Phase and Solutions: Theoretical Approach from the Orbital Interaction View Reviewed International journal

    L. Jiang, Y. Orimoto, and Y. Aoki

    J. Chem. Theory Comput.   9(9)   2013.7

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/ct4006163

  • A modified localization scheme for the three-dimensional elongation method applied to large systems Reviewed International journal

    K. Liu, Y. Yan, F. L. Gu, and Y. Aoki

    Chem. Phys. Lett.   2013.4

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.cplett.2013.02.039

  • An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method Reviewed International journal

    P. Xie, Y. Orimoto, and Y. Aoki

    Materials   2013.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.3390/ma6030870

  • Three dimensional elongation method for large molecular calculations Reviewed International journal

    K. Liu, L. Peng, F. L. Gu, and Y. Aoki

    Chem. Phys. Lett.   2013.2

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1016/j.cplett.2012.12.046

  • Electronic structures and molecular structures of polyynes Reviewed International journal

    A. Imamura and Y. Aoki

    Int. J. Quantum Chem.   2013.2

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/qua.24244

  • Electronic states of mixed base pairs systems of DNA and the effect of base composition and sequences on the band structures using screw axis translational symmetry Reviewed International journal

    P. Xie, H. Teramae, K. Liu, and Y. Aoki

    Int. J. Quantum Chem.   2013.2

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/qua.24199

  • An analytical approach to predict high-spin stability of conjugated hydrocarbon radical polymers using minimized mixing nonbonding molecular orbitals Reviewed International journal

    X. Zhu and Y. Aoki

    Curr. Phys. Chem.   2013.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.2174/1877946811303010014

  • Generalized Elongation Method: From One-Dimension to Three-Dimension, International Conference of Computational Methods in Sciences and Engineering: Theory and Computation: Old Problems and New Challenge Invited Reviewed International journal

    Y. Aoki and F. L. Gu

    AIP Conference Proceedings   2012.12

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    Language:English   Publishing type:Research paper (international conference proceedings)  

    DOI: 10.1063/1.4771778

  • Sharp Increase in the (Hyper)polarizabilities of Quinoid Type Isonaphtothiophene (INT) Oligomers: A Quantum Chemical Insight Reviewed International journal

    L. Jiang and Y. Aoki

    J. Phys. Chem. A   2012.12

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1021/jp308681t

  • Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems Reviewed International journal

    A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki

    AIP Conference Proceedings   2012.12

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    Language:English   Publishing type:Research paper (international conference proceedings)  

    DOI: 10.1063/1.4771759

  • Efficient algorithm for computing orbital energies within elongation method Reviewed International journal

    O. Loboda, F. L. Gu, A. Pomogaeva, M. Makowski, and Y. Aoki

    AIP Conference Proceedings   2012.12

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    Language:English   Publishing type:Research paper (international conference proceedings)  

    DOI: 10.1063/1.4771755

  • Elongation Method for Linear Scaling Invited Reviewed International journal

    F. L. Gu and Y. Aoki

    AIP Conference Proceedings   2012.12

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    Language:English   Publishing type:Research paper (international conference proceedings)  

    DOI: 10.1063/1.4771712

  • Geometry Optimization for Large Systems by the Elongation Method Reviewed International journal

    K. Liu, J. Korchowiec, F. L. Gu, and Y. Aoki

    Theor. Chem. Acc.   2012.9

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1007/s00214-012-1277-9

  • Elongation Method for Delocalized Nano-wires Reviewed International journal

    Y. Aoki and F. L. Gu

    Progress in Chemistry   2012.6

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  • An elongation method for large systems toward bio-systems Reviewed International journal

    Y. Aoki and F. L. Gu

    Phys. Chem. Chem. Phys.   2012.5

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1039/C2CP24033E

  • Counter-ion effects of A- & B-type poly(dG)•poly(dC) and poly(dA)•poly(dT) DNA by elongation method Reviewed International journal

    2012.1

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/qua.23230

  • Guidelines proposed for designing organic ferromagnets by using quantum chemical approach Reviewed International journal

    S. Onitsuka and Y. Aoki

    Theor. Chem. Acc.   2011.10

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1007/s00214-011-1037-2

  • Highly accurate O(N) method for delocalized systems Reviewed International journal

    Y. Aoki, O. Loboda, K. Liu, M. A. Makowski, and F. L. Gu

    Theor. Chem. Acc.   2011.9

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1007/s00214-011-1011-z

  • Dressed TDDFT Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes Reviewed International journal

    G. Mazur, M. Makowski, R. l. Wlodarczyk, and Y. Aoki

    Int. J. Quantum Chem.   2011.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: DOI 10.1002/qua.22876

  • Elongation-CIS method: Describing excited states of large molecular systems in regionally localized molecular orbital basis Reviewed International journal

    M. Makowski, F. L. Gu, and Y. Aoki

    J. Comput. Meth. Sci. Eng.   2011.2

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.3233/JCM-2010-0312

  • Describing Electron Correlation Effects in the Framework of the Elongation Method—Elongation-MP2: Formalism, Implementation and Efficiency Reviewed International journal

    2010.6

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: 10.1002/jcc. 21462

  • Linear-scaled excited state calculations at Linear Response Time-Dependent Hartree-Fock theory Reviewed International journal

    M. Miura and Y. Aoki

    Mol. Phys.   2010.4

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: DOI: 10.1080/00268971003596169

  • Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method Reviewed International journal

    L. K. Yan, A. Pomogaeva, F. L. Gu, and Y. Aoki

    Theor. Chem. Acc.   2010.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: DOI 10.1007/s00214-009-0669-y

  • Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2, 1, 3-chalcogendiazoles by the elongation method Reviewed International journal

    A. Pomogaeva, F. L. Gu, A. Imamura, and Y. Aoki

    Theor. Chem. Acc.   2010.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: DOI 10.1007/s00214-009-0576-2

  • Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field Reviewed International journal

    Y. Orimoto, F. L. Gu, J. Korchowiec, A. Imamura, and Y. Aoki

    Theor. Chem. Acc.   2010.3

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    Language:English   Publishing type:Research paper (scientific journal)  

    DOI: DOI 10.1007/s00214-009-0662-5

  • Elongation Cutoff Technique at Kohn-Sham Level of Theory Reviewed International journal

    J. Korchowiec, P. D. Silva, M. Makowski, F. L. Gu, and Y. Aoki

    Int. J. Quantum Chem.   2010.3

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    DOI: 10.1002/qua.22562

  • Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties Reviewed International journal

    M. Miura and Y. Aoki

    J. Comput. Chem.   2009.11

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  • Elongation Cutoff Technique Armed with Quantum Fast Multipole Method for Linear Scaling Reviewed International journal

    J. Korchowiec, J. Lewandowski, M. Makowski, F. L. Gu, and Y. Aoki

    J. Comput. Chem.   2009.11

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  • Theoretical Study on Nonlinear Optical Properties of the Li+[calix[4]pyrrole]Li-Dimer, Trimer and its Polymer with Diffuse Excess Electrons Reviewed International journal

    G. -T. Yu, W. Chen, F. L. Gu, and Y. Aoki

    J. Comput. Chem.   2009.7

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    DOI: 10.1002/jcc.21373

  • Band Structures Built by the Elongation Method Reviewed International journal

    A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki

    J. Chem. Phys.   2009.5

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  • Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method Reviewed International journal

    W. Chen, G. -T. Yu, F. L. Gu, and Y. Aoki

    Chem. Phys. Lett.   2009.5

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    DOI: DOI:10.1016/j.cplett.2009.04.049

  • The Nitrogen Edge-Doped Effect on the Static First Hyperpolarizability of the Supershort Single-Walled Carbon Nanotube Reviewed International journal

    H. -L. Xu, F. -F. Wang, Z. -R. Li, B. -Q. Wang, D. Wu, W. Chen, G. -T. Yu, F. L. Gu, and Y. Aoki

    J. Comput. Chem.   2009.5

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  • Elongation Method for Calculating Excited States of Aromatic Molecules Embedded in Polymers Reviewed International journal

    V. Pomogaev, F. L. Gu, A. Pomogaeva, and Y. Aoki

    Int. J. Quantum Chem.   2009.5

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  • Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and BN/C Heterostructured Single-Wall Nanotubes by the Elongation Method Reviewed International journal

    W. Chen, G. -T. Yu, F. L. Gu, and Y. Aoki

    J. Phys. Chem. C   2009.4

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  • Theoretical Study on Static (Hyper)polarizabilities for Polyimide by the Elongation Finite-Field Method Reviewed International journal

    G. -T. Yu, W. Chen, F. L. Gu, Y. Orimoto, and Y. Aoki

    Mol. Phys.   2009.3

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  • Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods Reviewed International journal

    V. Pomogaev, A. Pomogaeva, and Y. Aoki

    J. Phys. Chem. A   2009.2

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  • Large static first and second hyperpolarizabilities dominated by excess electron transition for radical ion pair salts M2•+TCNQ•- (M = Li, Na, K) Reviewed International journal

    2008.11

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    DOI: 10.1039/B809161G

  • Lithium Salt Electride with an Excess Electron Pair --- A Class of Nonlinear Optical Molecules for Extraordinary First Hyperpolarizability Reviewed International journal

    F. Ma, Z. -R. Li, H. -L. Xu, Z. -J. Li, Z. -S. Li, Y. Aoki, and F. L. Gu

    J. Phys. Chem. A   2008.10

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  • Efficient analytical approach for predicting the Peierls distortion in molecular crystals Reviewed International journal

    M. Miura, Y. Orimoto, and Y. Aoki

    Phys. Rev. B   2008.4

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  • Structures and Considerable Static First Hyperpolarizabilities: New Organic Alkalides(M+@n6adz)M'- (M, M' = Li, Na, K; n = 2, 3) with Cation Inside and Anion Outside of the Cage Complexants Reviewed International journal

    F. -F. Wang, Z. -R. Li, D. Wu, B. -Q. Wang, Z. -J. Li, W. Chen, G. -T. Yu, F. L. Gu, and Y. Aoki

    J. Phys. Chem. B   2008.4

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  • Band structure built from oligomer calculations Reviewed International journal

    A. Pomogaeva, B. Kirtman, F. L. Gu, and Y. Aoki

    J. Chem. Phys.   2008.2

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    DOI: 10.1063/1.2840354

  • Band Structure of Polymer Extracted from Oligomer Calculations Reviewed International journal

    A. Pomogaeva, F. L. Gu, B. Kirtman, and Y. Aoki

    Computation in Modern Science and Engineering, Proceedings of the ICCMSE 2007   2007.12

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  • Elongation Method Applied to Aperiodic Systems - Random Polypeptides, High Spin Alignment, Polymer in Solvent, and DNA Reviewed International journal

    Y. Aoki, F. L. Gu, Y. Orimoto, S. Suhai, and A. Imamura

    Computational Methods in Science and Engineering: Theory and Computation: Old Problems and New Challenge, Lectures Presented at the ICCMSE 2007   2007.11

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  • Nonlinear optical properties of polydiacetylene with donor-acceptor substitution block Reviewed International journal

    S. Ohnishi, Y. Orimoto, F. L. Gu, and Y. Aoki

    J. Chem. Phys.   2007.8

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  • Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticity Reviewed International journal

    W. Q. Li, W. Q. Tian, J. K. Feng, Z. Z. Liu, A. M. Ren, C. C. Sun, and Y. Aoki

    J. Comput. Chem.   2007.7

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    DOI: 10.1002/jcc.20650

  • Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene Reviewed International journal

    M. Miura, Y. Aoki, and B. Champagne

    J. Chem. Phys.   2007.6

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  • Strong Electron Correlation Effects on First- and Second-order Hyperpolarizabilities in Zwitterionic σ-conjugated Systems: its Dependence on Substituents, Conformations, Spacer Size, and Basis Sets Reviewed International journal

    2007.6

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  • Efficient and accurate calculations on the electronic structure of B-type poly(dG)-poly(dC) DNA by elongation method: First step toward the understanding of the biological properties of aperiodic DNA Reviewed International journal

    Y. Orimoto, F. L. Gu, A. Imamura, and Y. Aoki

    J. Chem. Phys.   2007.6

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  • Parallelization Efficiency of the Elongation Method and its Application to NLO Design for Urea Crystal Reviewed International journal

    S. Ohnishi, F. L. Gu, K. Naka, and Y. Aoki

    Computing Letters   2007.4

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  • Theoretical studies on the adsorption of Si and C chains onto the unfaulted and faulted Si(111) surface Reviewed International journal

    R. Zhang, W. Q. Tian, F. L. Gu, and Y. Aoki

    J. Phys. Chem. C   2007.3

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  • Structures and Large NLO Responses of New Electrides: Li-doped Fluorocarbon Chain Reviewed International journal

    H. -L. Xu, Z. -R. Li, D. Wu, B. -Q. Wang, Y. Li, F. L. Gu, and Y. Aoki

    J. Am. Chem. Soc.   2007.2

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  • Elongation Method with Parallelization Reviewed International journal

    Y. Aoki, F. L. Gu, T. Nanri, and K. Murakami

    Lecture Series on Computer and Computational Sciences and Engineering   2006.11

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  • Elongation Coupled-Perturbed Hartree-Fock Method Reviewed International journal

    F. L. Gu, Y. Aoki, and B. Kirtman

    Lecture Series on Computer and Computational Sciences and Engineering   2006.11

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  • Search for suitable approximation methods for fullerene structure and relative stability studies: case study with C50 Reviewed International journal

    W. Q. Tian, J. -K. Feng, Y. A. Wang, and Y. Aoki

    J. Chem. Phys.   2006.9

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  • Shape effect on the large first hyperpolarizability of alkalide systems: Li+(NH3)4M- (M= Li, Na and K) Reviewed International journal

    Y. -Q. Jing, Z. -R. Li, D. Wu, Y. Li, B.-Q. Wang, F. L. Gu, and Y. Aoki

    ChemPhysChem   2006.7

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  • Royal-crown-shaped electride Li3-N3-Be containing two superatoms:new knowledge on aromaticity Reviewed International journal

    Z. -R. Li, F. -F. Wang, D. Wu, Y. Li, W. Chen, X. -Y. Sun, F. L. Gu, and Y. Aoki

    J. Comput. Chem.   2006.6

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  • Efficiency and accuracy of the elongation method as applied to the electronic structures of large systems Reviewed International journal

    M. Makowski, J. Korchowiec, F. L. Gu, and Y. Aoki

    J. Comput. Chem.   2006.6

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  • Elongation method for linear scaling SCF calculations of polymers Reviewed International journal

    J. Korchowiec, F. L. Gu, and Y. Aoki

    Journal of Computational Methods in Science and Engineering   2006.4

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  • Elongation method and supermolecule approach for the calculation of nonlinear susceptibilities. Application to the 3-methyl-4-nitropyridine 1-oxide and 2-Methyl-4-nitroaniline crystals Reviewed International journal

    F. L. Gu, M. Guillaume, E. Botek, B. Champagne, F. Castet, L. Ducasse, and Y. Aoki

    Journal of Computational Methods in Science and Engineering   2006.4

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  • Analytical Method for Predicting Ferromagnetic Properties of Benzyl-Radical Polymers Based on NBMO Theory Reviewed International journal

    Y. Orimoto and Y. Aoki

    J. Chem. Theory Comput.   2006.3

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  • Ab Initio MO Analysis of Interaction Paths between Radicals in Ferromagnetic Organic Systems Reviewed International journal

    Y. Orimoto, T. Imai, K. Naka, and Y. Aoki

    J. Phys. Chem. A   2006.3

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  • Binary Clusters AuPt and Au6Pt: Structure and Reactivity within Density Functional Theory Reviewed International journal

    W. Q. Tian, M. Ge, F. L. Gu, T. Yamada, and Y. Aoki

    J. Phys. Chem. A   2006.3

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  • Molecular design of a π-conjugated single-chain electronically conductive polymer Reviewed International journal

    2006.2

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  • Nonlinear Optical Properties of Alkalides Li+(calix[4]pyrrole)M-(M=Li, Na and Kl): Alkali Anion Atomic Number Dependence Reviewed International journal

    W. Chen, Z. Li, C. Sun, F. L. Gu, and Y. Aoki

    J. Am. Chem. Soc. Communication   2006.2

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  • Quantum-Chemical Approach to the Solvatochromic Transition in Polysilane Derivatives Reviewed International journal

    Y. Orimoto and Y. Aoki

    J. Polym. Sci. Part B: Polymer Physics   2006.1

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  • Bimetallic clusters Pt6Au: geometrical and electronic structure within density functional theory Reviewed International journal

    W. Q. Tian, M. Ge, F. L. Gu, and Y. Aoki

    J. Phys. Chem. A   2005.11

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    DOI: 10.1021/jp053961e

  • Localization Scheme for the Elongation Method: in the Presence of an Electric Field Reviewed International journal

    F. L. Gu, B. Kirtman, and Y. Aoki

    Lecture Series on Computer and Computational Sciences and Engineering   2005.10

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  • Performance of the Elongation Method for Large Systems Reviewed International journal

    Y. Aoki, M. Makowski, and F. L. Gu

    Lecture Series on Computer and Computational Sciences and Engineering   2005.10

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  • Elongation Method at Restricted Open-Shell Hartree-Fock Level of Theory Reviewed International journal

    J. Korchowiec, F. L. Gu, and Y. Aoki

    Int. J. Quantum Chem.   2005.6

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    DOI: 10.1002/qua.20684

  • Ab initio MO study on [3+2] annulation using b-phenylthio-acryloylsilanes with alkyl methyl ketone enolates and its through-space/bond interaction analysis Reviewed International journal

    Y. Orimoto, K. Naka, K. Takeda, and Y. Aoki

    Organic & Biomolecular Chemistry   2005.5

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    DOI: 10.1039/b503520a

  • NBO-Based CI/MP Through-Space/Bond Interaction Analysis and its Application to Stereoelectronic Effects in SN2 Reactions Reviewed International journal

    Y. Orimoto, K. Naka, and Y. Aoki

    Int. J. Quantum Chem.   2005.5

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  • High Magnetic Field Effects on Biradical Lifetimes: Evaluation of Magnetic Field Dependence and Chain Length Dependence Using Calculated g and Hyperfine Tensors Reviewed International journal

    Y. Mouri, Y. Fujiwara, T. Aoki, H. Yoshida, K. Naka, Y. Aoki, H. Yonemura, S. Yamada, T. Haino, Y. Fukazawa, and Y. Tanimoto

    Bull. Chem. Soc. Jpn.   2005.5

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    DOI: 10.1246/bcsj.78.804

  • Elongation Method with Cut-off Technique for Linear SCF Scaling Invited Reviewed International journal

    J. Korchowiec, F. L. Gu, A. Imamura, B. Kirtman, and Y. Aoki

    Int. J. Quantum Chem.   2005.1

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    DOI: 10.1002/qua.20448

  • A new localization scheme for the elongation method Reviewed International journal

    F. L. Gu, Y. Aoki, J. Korchowiec, A. Imamura, and B. Kirtman

    J. Chem. Phys.   2004.12

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    DOI: 10.1063/1.1812736

  • Evaluation of Nonlinear Susceptibilities of 3-Methyl-4-nitropyridine 1-oxide Crystal: An Application of the Elongation Method to Nonlinear Optical Properties Reviewed International journal

    F. L. Gu, B. Champagne, and Y. Aoki

    Lecture Series on Computer and Computational Sciences and Engineering   2004.11

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  • Elongation Method at Semi-empirical and ab initio Levels for Large Systems Reviewed International journal

    Y. Aoki, F. L. Gu, and J. Korchowiec

    Lecture Series on Computer and Computational Sciences and Engineering   2004.11

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  • An analytical molecular orbital approach in Tetrathiafulvalene Tetracyano-quinodimethane (TTF-TCNQ) Reviewed International journal

    T. Tada, Y. Aoki, and A. Imamura

    Mol. Phys.   2004.9

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    DOI: 10.1080/00268970410001728889

  • Study on the Optical and Magnetic Properties of C48N12 Azafullerene Isomers Reviewed International journal

    F. L. Gu, Z. Chen, H. Jiao, W. Q. Tian, Y. Aoki, W. Thiel, and P. R. Schleyer

    Phys. Chem. Chem. Phys.   2004.8

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    DOI: 10.1039/b409468a

  • Calculation of Static (Hyper)Polarizabilities for p-Conjugated Donor/Acceptor Molecules and Block Co-Polymers by the Elongation Finite-Field Method Reviewed International journal

    S. Ohnishi, F. L. Gu, K. Naka, A. Imamura, B. Kirtman, and Y. Aoki

    J. Phys. Chem. A   2004.7

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    DOI: 10.1021/jp047935c

  • Enhanced hyperpolarizability via electron correlations in donor-sigma-acceptor systems Reviewed International journal

    Y. Orimoto and Y. Aoki

    Phys. Rev. A   2003.12

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  • Novel-Type Charge-Transfer Complex Formation between Indoxyl Sulfate and Anthraquinonesulfonate Ions in an Aqueous Polyelectrolyte Solution Reviewed International journal

    Y. Kawabata, T. Itaya, K. Ueda, H. Ochiai, Y. Aoki, and A. Imamura

    Polymer Journal   2003.11

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    DOI: 10.1295/polymj.35.50

  • A Theoretical Treatment of Charge-Transfer Interaction in an Aqueous Solution of Polyelectrolyte Reviewed International journal

    Y. Kawabata, T. Itaya, K. Ueda, Y. Aoki, and A. Imamura

    Polymer Journal   2003.7

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    DOI: 10.1295/polymj.35.573

  • Application of the Elongation Method to Nonlinear Optical Properties: Finite Field Approach for Calculating Static Electric (Hyper)polarizabilities Reviewed International journal

    F. L. Gu, Y. Aoki, A. Imamura, D. M. Bishop, and B. Kirtman

    Mol. Phys.   2003.5

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  • Pure Through-Bond State in Organic Molecules for Analysis of the Relationship Between Intramolecular Interactions and Total Energy Reviewed International journal

    Y. Orimoto and Y. Aoki

    Int. J. Quantum Chem.   2003.4

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  • Pseudo linear-dependence and long-range interaction effects on the polarizability and hyperpolarizabilities of stereoregular polymers Reviewed International journal

    B. Champagne, D. Jacquemin, F. L. Gu, Y. Aoki, B. Kirtman, and D. M. Bishop

    Chem. Phys. Lett.   2003.4

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  • Important Role of Si Main Chain for Solvatochromism in Poly[bis(4-propoxybutyl) silylene] Reviewed International journal

    Y. Orimoto and Y. Aoki

    J. Polym. Sci. Part A: Polymer Chemistry   2003.2

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  • Novel Strategy for Molecular Imprinting of Phenolic Compounds Utilizing Disulfide Templates Reviewed International journal

    T. Mukawa, T. Goto, H. Nariai, Y. Aoki, A. Imamura, and T. Takeuchi

    J. Pharm. Biomed. Anal.   2003.1

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  • Poly(para-phenylene) with the End Structure of CH2-(C6H4) n - Provides Nearly Zero Band Gaps in Long Chains with n>6 Reviewed International journal

    Y. Aoki, T. Tada, and Y. Orimoto

    Phys. Rev. B   2002.11

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  • Crystal Orbital Calculation of Coupled-Perturbed Hartree-Fock Dynamic (Hyper) polarizabilities for Polydiacetylene and Polybutatriene Reviewed International journal

    F. L. Gu, Y. Aoki, and D. M. Bishop

    J. Chem. Phys.   2002.7

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  • Ab Initio Through-Space/Bond-Interaction Analysis of the Long C-C Bonds in Bi(Anthracene-9,10- Dimethylene) Photoisomers Reviewed International journal

    Y. Orimoto and Y. Aoki

    Int. J. Quantum Chem.   2002.5

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  • An Analytical Molecular Orbital Approach for Modeling of Low-Dimensional Conductors in Molecular Crystals Reviewed International journal

    T. Tada and Y. Aoki

    Int. J. Quantum Chem.   2002.4

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  • Efficient Ab initio Molecular-Orbital Approach to Quasi-One-Dimensional Molecular Crystals Based on Neighboring-Interaction-Localized Molecular Orbitals Reviewed International journal

    T. Tada and Y. Aoki

    Phys. Rev. B   2002.3

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  • A Quantum Chemical Study on the Phase Transition from a p-Conjugated Stacking System to a Covalent Bonding System Reviewed International journal

    S. Sugiki, Y. Aoki, and A. Imamura

    J. Mol. Struct.(Theochem)   2002.3

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  • Theoretical Synthesis of Poly-(2-hydroxyethylmethacrylate) by Uniform Localization of Molecular Orbitals Calculation Reviewed International journal

    J-T. Kim, M-J. Lee, U-R. Kim, M. Kimura, Y. Aoki, and A. Imamura

    J. Polym. Sci. Part A:Polym. Chem.   2001.8

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  • Approximate Methods of the Calculation of Effective Energies in Disordered Chains I. Comparative Theoretical Study of the Energy Properties of Structural Isomers of Polypropene Reviewed International journal

    J. Ladik, A. Imamura, Y. Aoki, M. B. R. Y. Ruiz, and P. Otto

    J. Mol. Struct.(Theochem)   1999.11

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  • Molecular and Electronic Structures of Bipolaron in Poly-para-phenylene in Terms of of Molecular Orbitals Symmetry Reviewed International journal

    A. Imamura, Y. Orimoto, and Y. Aoki

    Theor. Chem. Acc.   1999.6

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  • Performance of the Elongation Method with Larger Basis Sets Reviewed International journal

    G. Raether, Y. Aoki, and A. Imamura

    Int. J. Quantum Chem.   1999.4

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  • A simple Rule to Find Non-Disjoint NBMO Degenerate Systems for Designing High-Spin Organic Molecules Reviewed International journal

    Y. Aoki and A. Imamura

    Int. J. Quantum Chem.   1999.4

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  • Ab Initio Through Space/Bond Interaction Analysis on the Stereoelectronic Effect by Modifying the Exponents of the Basis Set Reviewed International journal

    A. Imamura, H. Sugiyama, Y. Orimoto, and Y. Aoki

    Int. J. Quantum Chem.   1999.4

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  • A Method for Calculating Electric Dipole Transition Moments Using Small CI Spaces Based on the Concept of Interaction Frontier Orbitals Reviewed International journal

    T. Yamazaki, Y. Aoki, and A. Imamura

    Chem. Phys. Lett.   1998.10

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  • Calculations of Phase Transition of Polydiacetylenes Using Localized Molecular Orbitals by Elongation Method Reviewed International journal

    Y. Kurihara, Y. Aoki, and A. Imamura

    J. Chem. Phys.   1998.6

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  • The Contributions of Chalcogen to the Peierls Instability in Model Crystals of Charge- Transfer Complexes Reviewed International journal

    T. Tada, Y. Aoki, and A. Imamura

    Synthetic Metals   1998.6

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  • Calculations of the Excitation Energies of All-trans and 11,12s-dicis Retinals Using Localized Molecular Orbitals Obtained by the Elongation Method Reviewed International journal

    Y. Kurihara, Y. Aoki, and A. Imamura

    J. Chem. Phys.   1997.9

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  • An Elongation Method to Calculate the Electronic Structure of Non-periodical Periodical Polymers Reviewed International journal

    A. Imamura and Y. Aoki

    Advances in Colloid and Interface Science   1997.9

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  • Molecular Orbital Approach to the Peierls Instability in Polyenes and Its Application to Model Crystals of Charge-Transfer Complexes Reviewed International journal

    Y. Aoki, T. Tada, and A. Imamura

    Int. J. Quantum Chem.   1997.4

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  • Model Calculations of the Intrinsic Reaction Coordinate for the Ion Permeation of Sodium Channels Reviewed International journal

    A. Imamura, H. Ohtani, and Y. Aoki

    "Progress in Cell Research: Towards Molecular Biophysics of Ion Channels" ed by M. Sokabe and A. Auerbach, Elsevier, Amsterdam (1997)   1997.4

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  • Geometry Optimization of Polymers by the Elongation Method Reviewed International journal

    M. Mitani, Y. Aoki, and A. Imamura

    Int. J. Quantum Chem.   1997.4

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  • Molecular Orbital Study on the Ferroelectricity of Odd Nylons Reviewed International journal

    A. Imamura, H. Kubota, Y. Ogawa, and Y. Aoki

    Mol. Cryst. Liq. Cryst.   1996.3

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  • An Analytical Hückel-type Approach to the Relationship between Peierls Instability in Polyenes and Interchain Interaction Reviewed International journal

    1995.12

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  • Electronic Structures of Large, Extended, Nonperiodic Systems by Using the Elongation Method: Model Calculations for the Cluster Series of Polymer and the Molecular Stacking on Surface Reviewed International journal

    M. Mitani, Y. Aoki, and A. Imamura

    Int. J. Quantum Chem.   1995.5

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  • An Efficient Cluster Elongation Method in Density Functional Theory and Its Application to Poly-hydrogen-bonding Molecules Reviewed International journal

    Y. Aoki, S. Suhai, and A. Imamura

    J. Chem. Phys.   1994.12

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  • A Density Functional Elongation Method for the Theoretical Synthesis of Aperiodic Polymers Reviewed International journal

    Y. Aoki, S. Suhai, and A. Imamura

    Int. J. Quantum Chem.   1994.10

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  • Calculations of the Electronic Structure of Various Aperiodic Polymers by an Elongation Method Reviewed International journal

    A. Imamura, Y. Aoki, K. Nishimoto, Y. Kurihara, and A. Nagao

    Int. J. Quantum Chem.   1994.10

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  • A Novel Molecular Orbital Method for the Calculations of Polymer Systems with Local Aperiodic Part---The Combination of the Elongation Method with the Supercell Method Reviewed International journal

    M. Mitani, Y. Aoki, and A. Imamura

    J. Chem. Phys.   1994.2

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  • Ab initio Study of the Relationship between the Pressure and the Change in the Dipole Moment of a Molecule in a Ferroelectric Crystal Reviewed International journal

    H. Kubota, Y. Aoki, and A. Imamura

    Bull. Chem. Soc. Jpn.   1994.1

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  • Local Density of States of Aperiodic Polymers Using the Localized Orbitals from an ab initio Elongation Method Reviewed International journal

    Y. Aoki and A. Imamura

    J. Chem. Phys.   1992.12

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  • A Simple Treatment to Design NBMO Degenerate Systems in Alternant and Non-Alternant Hydrocarbons Reviewed International journal

    Y. Aoki and A. Imamura

    Theor. Chim. Acta   1992.11

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  • Self-Consistent-Field Perturbational Approach to Aperiodic Polymers Reviewed International journal

    Y. Aoki and A. Imamura

    J. Mol. Struc.(Theochem)   1991.10

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  • A Theoretical Synthesis of Polymers by Using Uniform Localization of Molecular Orbitals----- Proposal of an Elongation Method Reviewed International journal

    A. Imamura, Y. Aoki, and K. Maekawa

    J. Chem. Phys.   1991.10

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  • A Study using a Through Space/Bond Interaction Analysis for the Band Structures of Substituted Polyacetylene-Be Systems Reviewed International journal

    S. Hayashi, Y. Aoki, and A. Imamura

    Synthetic Metals   1990.5

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  • A Molecular Orbital Study on the Electron Donating and Accepting Abilities of Non-alternant Polycyclic Conjugated Hydrocarbons Reviewed International journal

    Y. Aoki, A. Imamura, and I. Murata

    Tetrahedron   1990.4

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  • Electronic Structure of Poly(tetrafluoroethylene) Studied by UPS, VUV Absorption, and Band Calculations Reviewed International journal

    K. Seki, H. Tanaka, T. Ohta, Y. Aoki, A. Imamura, H. Fujimoto, H. Yamamoto, and H. Inokuchi

    Phys. Scripta   1990.4

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  • An Energy-decomposition Technique for the Analysis of Band Structure and Its Application to Polyphosphazene and Its Halogenated Derivatives Reviewed International journal

    Y. Aoki, A. Imamura, and E. Watanabe

    J. Mol. Struc.(Theochem)   1989.8

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  • Self-Consistent-Field Variational Approach to the Interaction between a Polymer and a Small Molecule Reviewed International journal

    Y. Aoki, A. Imamura, and K. Morokuma

    Theor. Chim. Acta   1989.7

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  • Self-Consistent-Field Iterative Transfer Perturbation Method and Its Application to the Interaction between a Polymer and a Small Molecule Reviewed International journal

    Y. Aoki, A. Imamura, and K. Morokuma

    J. Chem. Phys.   1988.7

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  • A Through Space/Bond Interaction Analysis of the Shape of the Band Structure of Polyacetylene Reviewed International journal

    Y. Aoki, A. Imamura, and T. Sasaki

    Bull. Chem. Soc. Jpn.   1988.4

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  • Perturbational Approach to Aperiodicity of Polymer Systems Reviewed International journal

    A. Imamura and Y. Aoki

    Int. J. Quantum Chem.   1987.3

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  • Iterative Transfer Perturbation Method and Its Applications to the Interaction between a Polymer and Small Molecules Reviewed International journal

    A. Imamura and Y. Aoki

    Synthetic Metals   1987.1

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  • An Iterative Transfer Perturbation Method and Its Application to the Interaction between a Polymer and a Small Molecule Reviewed International journal

    A. Imamura and Y. Aoki

    Chem. Phys. Lett.   1986.10

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  • Perturbational Approach to the Interaction between a Polymer and a Small Molecule Reviewed International journal

    A. Imamura, Y. Aoki, S. Suhai, and J. Ladik

    J. Chem. Phys.   1985.12

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  • A Through Space/Bond Interaction Analysis on the Shape of Band Structure of Polynitrilomethylidyne Reviewed International journal

    Y. Aoki, A. Imamura, and H. Teramae

    Bull. Chem. Soc. Jpn.   1985.10

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  • A Novel Iterative Transfer Perturbation Method and Its Application to the Extended Hückel Method Reviewed International journal

    1985.5

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  • The Crystallization of Anatase and the Conversion to Bronze-Type TiO2 under Hydrothermal Conditions Reviewed International journal

    H. Nishizawa and Y. Aoki

    J. Solid State Chem.   1985.2

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Books

  • Quantum Chemical Approach for Organic Ferromagnetic Material Design

    Y. Aoki, Y. Orimoto, and A. Imamura( Role: Joint author)

    SPRINGER BRIEFS IN MOLECULAR SCIENCE, ELECTRICAL AND MAGNETIC PROPERTIES OF ATOMS, MOLECULES, AND CLUSTERS, Springer International Publishing  2017.1 

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    Responsible for pages:1-138   Language:English   Book type:Scholarly book

  • Calculations on Nonlinear Optical Properties for Large Systems:The Elongation Method

    F. L. Gu, Y. Aoki, M. Springborg, and B. Kirtman( Role: Joint author)

    SPRINGER BRIEFS IN MOLECULAR SCIENCE, ELECTRICAL AND MAGNETIC PROPERTIES OF ATOMS, MOLECULES, AND CLUSTERS, Springer International Publishing  2015.3 

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    Responsible for pages:XVI, 93, 2015   Language:English   Book type:Scholarly book

  • 高分子ナノテクノロジーハンドブック~最新ポリマーABC技術を中心として~

    今村 詮, 青木 百合子( Role: Joint author)

    株式会社エヌ・ティー・エス  2014.3 

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    Responsible for pages:第5編, 第2章, 752-761   Language:Japanese   Book type:Scholarly book

  • Linear-Scaling Techniques in Computational Chemistry and Physics, Methods and Applications, Series: Challenges and Advances in Computational Chemistry and Physics, edited by Robert Zalesny, Manthos G. G. Papadopoulos, Paul G. G. Mezey and Jerzy Leszczynski

    F. L. Gu, B. Kirtman, and Y. Aoki( Role: Joint author)

    Springer  2011.3 

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    Responsible for pages:Vol.13, 175-198   Language:English   Book type:Scholarly book

  • Elongation method and its applications to NLO materials, Chemical Modeling: Applications and Theory, Volume 7, edited by M. Springborg

    F. L. Gu, and Y. Aoki( Role: Joint author)

    Royal Society of Chemistry  2010.8 

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    Responsible for pages:Vol. 7, 163-191   Language:English   Book type:Scholarly book

  • Elongation Method for Polymers and its Application to Nonlinear Optics, in Atoms, Molecules and Clusters in Electric Fields: Theoretical Approaches to the Calculation of Electric Polarizabilities, edited by G. Maroulis

    F. L. Gu, A. Imamura, and Y. Aoki( Role: Joint translator)

    Imperial College Press  2006.9 

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    Responsible for pages:Vol. 1, Page 97-177   Language:English   Book type:Scholarly book

  • 高分子辞典(第3版)

    青木百合子( Role: Joint author)

    朝倉書店  2005.6 

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    Responsible for pages:分担執筆   Language:Japanese   Book type:Scholarly book

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Presentations

  • Through-space/Through-bond method for analyzing molecular orbital interactions and its application to DNA mutations (Physical Chemistry Chemical Physics poster award) International conference

    M. Ivonina, Y. Orimoto, and Y. Aoki

    The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10)  2023.2 

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    Event date: 2023.2

    Language:English  

    Country:Viet Nam  

    Other Link: https://computational-quantum.com/apatcc-10/

  • 軌道間相互作用を記述子とした分子構造と導電特性の関係予測

    @折本裕一、@青木百合子

    第17回分子科学討論会  2023.9 

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    Event date: 2023.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:大阪   Country:Japan  

  • Mutagenesis in methylated DNA: a quantum chemical insight via Through-space/bond orbital interaction analysis

    2023.9 

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    Event date: 2023.9

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  • Order-N Elongation method toward multiscale calculations Invited International conference

    Yuriko Aoki, Yuuichi Orimoto

    TACC2023  2023.9 

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    Event date: 2023.9

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  • Order-N Elongation method for highly accurate bio/material design Invited International conference

    Y. Aoki, Y. Orimoto

    The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10)  2023.2 

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    Event date: 2023.2

    Language:English   Presentation type:Oral presentation (general)  

    Country:Viet Nam  

    Other Link: https://computational-quantum.com/apatcc-10/

  • Novel Polycarbonate Material Design of Light-Resistance: a Theoretical Investigation International conference

    X. Huang, Y. Orimoto, and Y. Aoki

    The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10)  2023.2 

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    Event date: 2023.2

    Language:English  

    Country:Viet Nam  

    Other Link: https://computational-quantum.com/apatcc-10/

  • Computational analysis of local electronic structures in block sequence DNA/RNA via elongation method and neural networks International conference

    Yuuichi Orimoto, Keisuke Hisama, Yuriko Aoki

    ISNAC2022  2022.11 

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    Event date: 2022.11

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  • Exploring the mutagenesis mechanism in DNA damaged by O6-methylguanine via through-space/bond orbital interaction analysis

    2022.9 

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    Event date: 2022.9

    Language:English  

    Country:Japan  

  • Elongation法と散逸粒子動力学法の結合による高精度粗視化シミュレーション法の開発

    折本 裕一,麻生 大樹,青木 百合子

    第16回分子科学討論会  2022.9 

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    Event date: 2022.9

    Language:Japanese  

    Venue:慶応義塾大学 矢上キャンパス   Country:Japan  

  • Theoretical exploitation of novel light-resistant polycarbonate material design

    2022.9 

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    Event date: 2022.9

    Language:English  

    Country:Japan  

  • Modified Local Excitation Approximation for fast and accurate TDDFT calculations in photoactive center of macromolecules

    2022.9 

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    Event date: 2022.9

    Language:English  

    Country:Japan  

  • Computational ligand design for DNA bulge recognition by a combination of multi-level layered elongation method and machine learning International conference

    Yuuichi Orimoto, Keisuke Hisama, Anna Pomogaeva, Kazuhiko Nakatani, Yuriko Aoki

    ISNAC2021  2021.10 

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    Event date: 2021.11

    Language:English  

    Country:Japan  

  • Si及びGe(001)表面ダイマーのフリップフロップ運動の原子レベルメカニズム

    塩田知弥, 栃原浩, 水上渉, 折本裕一, 青木百合子

    日本物理学会2021年秋季大会  2021.9 

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    Event date: 2021.9

    Language:Japanese  

    Venue:オンライン   Country:Japan  

  • Fast calculation of electron excitations based on Regional Localized Molecular Orbitals

    2021.9 

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    Event date: 2021.9

    Language:English  

    Country:Japan  

    Other Link: http://www.molsci.jp/2021/index.html

  • 多階層エロンゲーション法の構築及びDNAバルジ認識分子探索への応用

    久間 圭祐,折本 裕一,Pomogaeva Anna,中谷 和彦,青木 百合子

    第15回分子科学討論会  2021.9 

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    Event date: 2021.9

    Language:Japanese  

    Venue:北海道大学   Country:Japan  

  • Theoretical analysis on properties of ground and excited states for photodissociation of C-O bond in polycarbonate

    2021.9 

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    Event date: 2021.9

    Language:Japanese  

    Country:Japan  

  • Elongation法による巨大系電子状態の高精度ハイスループット演算と機械学習連携

    折本 裕一, 青木 百合子

    第15回分子科学討論会  2021.9 

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    Event date: 2021.9

    Language:Japanese  

    Venue:北海道大学   Country:Japan  

  • Quantum chemistry-machine learning combined approach for computational design of functional polymers for nonlinear optics application.

    2021.9 

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    Event date: 2021.9

    Language:English  

    Country:Japan  

  • エロンゲーション法と機械学習の連携によるDNAブロックポリマーの高効率局所電子構造解析

    久間 圭祐, 折本裕一, 青木 百合子

    第70回高分子討論会  2021.9 

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    Event date: 2021.9

    Language:Japanese  

    Venue:東京理科大学 葛飾キャンパス(オンライン)   Country:Japan  

  • Elongation method and machine learning for computational design of functional organic polymers International conference

    M. Ivonina, Y. Orimoto, and Y. Aoki

    Riken International HPC Summer School 2021  2021.7 

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    Event date: 2021.7

    Language:Japanese  

    Country:Canada  

    Other Link: https://ss21.ihpcss.org/

  • Material Science in HPC Invited International conference

    Y. Aoki

    Riken International HPC Summer School 2021  2021.7 

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    Event date: 2021.7

    Language:Japanese  

    Country:Canada  

    Other Link: https://ss21.ihpcss.org/

  • 第一原理計算と動的モンテカルロ・シミュレーションによるGe(001)表面上のPTCDA分子の研究

    塩田知弥, 水上渉, 栃原浩, 柳生数馬, 鈴木孝将, 青木百合子

    日本物理学会2020年秋季大会  2020.9 

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    Event date: 2020.9 - 2020.11

    Language:Japanese  

    Country:Japan  

  • Nonlinear optical properties of push-pull π-conjugated molecules via elongation-FF method International conference

    2020.3 

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    Event date: 2020.3

    Language:English  

    Venue:ニチイ学館 神戸ポートアイランドセンター   Country:Japan  

    Other Link: https://www.r-ccs.riken.jp/R-CCS-Symposium/2020/

  • Ge(001) 上に化学吸着した PTCDA 分子の ホッピング機構と遷移状態構造の DFT 計算

    塩田知弥, 水上渉, 栃原浩, 柳生数馬, 鈴木孝将, 青木百合子

    日本物理学会第75回年次大会  2020.3 

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    Event date: 2020.3

    Language:Japanese  

    Venue:名古屋大学東山キャンパス   Country:Japan  

  • Elucidation of the diffusion mechanism of PTCDA on Ge(001) using first principles calculations International conference

    T. Shiota, W. Mizukami, H. Tochihara, K. Yagyu, T. Suzuki, and Y. Aoki

    81st Okazaki Conference : Forefront of Measurement Technologies for Surface Chemistry and Physics in Real-Space, k-Space, and Real-Time  2019.12 

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    Event date: 2019.12

    Language:Japanese  

    Country:Japan  

  • 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

    青木 百合子、 折本 裕一

    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  2019.11 

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    Event date: 2019.11

    Language:Japanese   Presentation type:Symposium, workshop panel (public)  

    Venue:九州大学 伊都キャンパス 椎木講堂   Country:Japan  

  • Computer-aided molecular design for DNA bulge recognition ligands by order-N elongation method International conference

    Y. Orimoto, A. Pomogaeva, K. Hisama, A. Yano, K. Miyagawa, K. Nakatani, and Y. Aoki

    The 46th International Symposium on Nucleic Acids Chemistry(ISNAC2019)  2019.10 

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    Event date: 2019.10

    Language:English  

    Country:Japan  

  • Computer-aided molecular design for DNA bulge recognition ligands by order-N elongation method International conference

    Yuuichi Orimoto, Anna Pomogaeva, Keisuke Hisama, Ayaka Yano, Koichi Miyagawa, Kazuhiko Nakatani, Yuriko Aoki

    ISNAC2019  2019.10 

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    Event date: 2019.10

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  • A linear scaling approach for efficient geometry optimization in perturbed DNAs Invited International conference

    Y. Aoki, Y. Orimoto, and A. Pomogaeva

    The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC2019)  2019.10 

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    Event date: 2019.9 - 2019.10

    Language:English  

    Country:Australia  

  • 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―

    折本 裕一,大川 育子,青木 百合子

    第13回分子科学討論会  2019.9 

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    Event date: 2019.9

    Language:Japanese  

    Venue:名古屋大学 東山キャンパス   Country:Japan  

  • Geometry optimization of polymers via ONIOM based elongation method

    2019.9 

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    Event date: 2019.9

    Language:Japanese  

    Country:Japan  

  • 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

    塩田 知弥,水上 渉,栃原 浩,柳生 数馬,鈴木 孝将,青木 百合子

    第13回分子科学討論会  2019.9 

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    Event date: 2019.9

    Language:Japanese  

    Venue:名古屋大学 東山キャンパス   Country:Japan  

  • 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

    青木 百合子,折本 裕一

    第13回分子科学討論会  2019.9 

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    Event date: 2019.9

    Language:Japanese  

    Venue:名古屋大学 東山キャンパス   Country:Japan  

  • Linear-scaling two-ways elongation method for local perturbation on nanotubes/DNA Invited International conference

    Y. Aoki, Y. Orimoto, and A. Pomogaeva

    Current Trends in Theoretical Chemistry VIII(CTTC 8)  2019.9 

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    Event date: 2019.9

    Language:English  

    Country:Poland  

  • 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

    塩田知弥, 水上渉, 栃原浩, 柳生数馬, 鈴木孝将, 青木百合子

    第56回化学関連支部合同九州大会  2019.7 

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    Event date: 2019.7

    Language:Japanese  

    Venue:北九州国際会議場   Country:Japan  

  • 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

    塩田知弥、水上渉、栃原浩、柳生数馬、鈴木孝将、青木百合子

    日本表面真空学会九州支部学術講演会  2019.6 

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    Event date: 2019.6

    Language:Japanese  

    Venue:福岡大学   Country:Japan  

  • 高分子における量子化学計算 Invited

    青木 百合子

    2018東海シンポジウム  2019.1 

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    Event date: 2019.1

    Language:English   Presentation type:Oral presentation (general)  

    Venue:名古屋国際会議場   Country:Japan  

  • High throughput molecular design/exploration for DNA bulge/mismatch recognition: computational approach by elongation method International conference

    Y. Orimoto, A. Pomogaeva, A. Yano, K. Nakatani, and Y. Aoki

    The 45th International Symposium on Nucleic Acids Chemistry(ISNAC2018)  2018.11 

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    Event date: 2018.11

    Language:English  

    Country:Japan  

  • Elongation method for efficient material design by quantum chemical calculations Invited International conference

    Y. Aoki

    16-th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry  2018.10 

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    Event date: 2018.10

    Language:English   Presentation type:Oral presentation (general)  

    Country:Russian Federation  

  • Ab initio MO study of propylene polymerization by zirconocene/borate catalyst International conference

    Y. Orimoto, S. Shirane, and Y. Aoki

    16-th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry  2018.10 

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    Event date: 2018.10

    Language:English  

    Country:Russian Federation  

  • Efficient electronic states calculations by elongation method and its application to DNA, Nanotubes, and functional polymer design Invited International conference

    Y. Aoki

    St. Petersburg State University  2018.9 

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    Event date: 2018.9

    Language:English   Presentation type:Public lecture, seminar, tutorial, course, or other speech  

    Country:Russian Federation  

  • 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―

    折本 裕一, 白根 聡, 青木 百合子

    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」  2018.9 

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    Event date: 2018.9

    Language:Japanese  

    Venue:九州大学 筑紫キャンパス   Country:Japan  

  • 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

    青木 百合子, 折本 裕一

    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」  2018.9 

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    Event date: 2018.9

    Language:Japanese  

    Venue:九州大学 筑紫キャンパス   Country:Japan  

  • 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

    石本 晃佑, 折本 裕一, 青木 百合子

    第12回分子科学討論会  2018.9 

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    Event date: 2018.9

    Language:Japanese  

    Venue:福岡国際会議場   Country:Japan  

  • Improving the elongation method: intermediate electrostatic field for DNA and proteins via genetic algorithms

    2018.9 

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    Language:English  

    Country:Japan  

  • 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

    折本 裕一, A. Pomogaeva, 矢野 綾香, 中谷 和彦, 青木 百合子

    第12回分子科学討論会  2018.9 

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    Event date: 2018.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:福岡国際会議場   Country:Japan  

  • モデルDNAのHartree-Fock計算(2)

    寺前 裕之, 青木 百合子

    第12回分子科学討論会  2018.9 

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    Event date: 2018.9

    Language:Japanese  

    Venue:福岡国際会議場   Country:Japan  

  • 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

    A. Pomogaeva, 折本 裕一, 青木 百合子

    第12回分子科学討論会  2018.9 

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    Event date: 2018.9

    Language:Japanese  

    Venue:福岡国際会議場   Country:Japan  

  • H2Oを介した O2 — I- 間の電荷移動励起についての理論的研究

    水上 渉,薮下 彰啓, 原田 明, 青木 百合子

    第12回分子科学討論会  2018.9 

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    Event date: 2018.9

    Language:Japanese  

    Venue:福岡国際会議場   Country:Japan  

  • 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

    坂上 弘樹, 顔 忍, 水上 渉, 青木 百合子

    第12回分子科学討論会  2018.9 

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    Event date: 2018.9

    Language:Japanese  

    Venue:福岡国際会議場   Country:Japan  

  • 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

    汐見 彩花, 折本 裕一, 青木 百合子

    第12回分子科学討論会  2018.9 

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    Event date: 2018.9

    Language:Japanese  

    Venue:福岡国際会議場   Country:Japan  

  • Development of efficient elongation method toward locally perturbed aperiodic nano/bio systems International conference

    Y. Aoki, A. Pomogaeva, and Y. Orimoto

    7th JCS SYMPOSIUM  2018.5 

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    Event date: 2018.5

    Language:English  

    Country:Czech Republic  

  • Accelerating modeling of polymers: atomic charges via genetic algorithms

    D. Mashkovtsev, W. Mizukami, and Y. Aoki

    2018.5 

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    Event date: 2018.5

    Language:English  

    Country:Japan  

  • Ab Initio Electronic Structure Calculation of Polymononucleotide, a Model of B‐type DNA International conference

    2018.3 

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    Event date: 2018.3

    Language:English   Presentation type:Oral presentation (general)  

    Venue:Thessaloniki   Country:Greece  

    Other Link: http://www.iccmse.org/

  • Elongation method for efficient quantum chemistry calculations toward functional designs of bio/nano materials

    2018.3 

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    Event date: 2018.3

    Language:English  

    Country:Japan  

  • Mechanism of Highly Selective Olefin Polymerization by Metallocene Catalyst: Computational Approach International conference

    Y. Orimoto, S. Shirane, and Y. Aoki

    IRCCS-JST CREST Joint Symposium  2018.1 

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    Event date: 2018.1

    Language:English  

    Country:Japan  

    Other Link: http://irccs-crest.cm.kyushu-u.ac.jp/

  • Selectivity of olefin polymerization with metallocene catalyst and the effects of producted polymers on its mechanism International conference

    S. Shirane, Y. Orimoto, and Y. Aoki

    The 19th Cross Straits Symposium on Energy and Environmental Science and Technology(CSS-EEST19)  2017.11 

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    Event date: 2017.11 - 2017.12

    Language:English  

    Country:Japan  

    Other Link: http://www.tj.kyushu-u.ac.jp/en/css-eest/index.php

  • Computational design of DNAs: property control via elongation method International conference

    Y. Orimoto and Y. Aoki

    The 44th International Symposium on Nucleic Acids Chemistry(ISNAC 2017)  2017.11 

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    Event date: 2017.11

    Language:English  

    Country:Japan  

    Other Link: http://web.apollon.nta.co.jp/isnac2017/index.html

  • 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

    水上 渉, 青木 百合子

    第11回分子科学討論会  2017.9 

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    Event date: 2017.9

    Language:Japanese  

    Venue:東北大学 川内北キャンパス   Country:Japan  

  • 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

    白根 聡, 折本 裕一, 青木 百合子

    第11回分子科学討論会  2017.9 

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    Event date: 2017.9

    Language:Japanese  

    Venue:東北大学 川内北キャンパス   Country:Japan  

  • 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

    折本 裕一, 汐見 彩花, 青木 百合子

    第11回分子科学討論会  2017.9 

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    Event date: 2017.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東北大学 川内北キャンパス   Country:Japan  

  • 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

    青木 百合子, 水上 渉, 伊藤 雅浩, 折本 裕一

    第11回分子科学討論会  2017.9 

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    Event date: 2017.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東北大学 川内北キャンパス   Country:Japan  

  • モデルDNAのHartree-Fock計算

    寺前 裕之, 青木 百合子

    第11回分子科学討論会  2017.9 

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    Event date: 2017.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東北大学 川内北キャンパス   Country:Japan  

  • 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

    山本 瞳, 水上 渉, 木村 加奈, 北條 元, 青木 百合子, 永長 久寛

    第120回触媒討論会  2017.9 

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    Event date: 2017.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:愛媛大学城北キャンパス   Country:Japan  

  • 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

    水上 渉, 青木 百合子

    第120回触媒討論会  2017.9 

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    Event date: 2017.9

    Language:Japanese  

    Venue:愛媛大学城北キャンパス   Country:Japan  

  • Zr,Hfを導入した不均一系 Ziegler-Natta 触媒の理論化学的研究

    坂上 弘樹, 水上 渉, 青木 百合子

    第120回触媒討論会  2017.9 

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    Event date: 2017.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:愛媛大学城北キャンパス   Country:Japan  

  • Ab Initio Calculations on Polymononucleotide and Polydinucleotides as Model of B-type DNA Polymers International conference

    H. Teramae and Y. Aoki

    11th European Conference on Theoretical and Computational Chemistry(EUCO-TCC 2017)  2017.9 

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    Event date: 2017.9

    Language:English  

    Country:Spain  

    Other Link: http://11euco-tcc.org/index.html

  • Ab Initio Crystal Orbital Calculation of Electronic Structure of B-type model-DNA International conference

    H. Teramae and Y. Aoki

    11th Triennial Congress of the World Association of Theoretical and Computational Chemists(WATOC 2017)  2017.8 

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    Event date: 2017.8 - 2017.9

    Language:English  

    Country:Germany  

    Other Link: http://www.watoc2017.com/

  • Efficient quantum chemical method for functional material design Invited International conference

    Y. Aoki

    The 10th International Conference on Computational Physics(ICCP10)  2017.1 

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    Event date: 2017.1

    Language:English   Presentation type:Oral presentation (general)  

    Country:China  

    Other Link: http://www.iccpx.org/index.html

  • An efficient NLO functional optimization by elongation method for nanotubes and DNA Invited International conference

    Y. Aoki and Y. Orimoto

    Stereodynamics 2016  2016.11 

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    Event date: 2016.11

    Language:English   Presentation type:Oral presentation (general)  

    Country:Taiwan, Province of China  

    Other Link: http://www.iams.sinica.edu.tw/sd2016/

  • Modeling Molecular Interactions in Halogen-bonding Cocrystal International conference

    W. Mizukami and Y. Aoki

    International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems(MSCRS 2016)  2016.10 

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    Event date: 2016.10

    Language:Japanese  

    Country:Japan  

  • Theoretical approach to the property and reaction design of DNA/proteins by through-space/bond interaction analysis and elongation method International conference

    Y. Orimoto and Y. Aoki

    The 43rd International Symposium on Nucleic Acids Chemistry  2016.9 

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    Event date: 2016.9

    Language:Japanese  

    Country:Japan  

  • スピン制約を導入したElongation法の開発

    水上 渉, 青木 百合子

    第10回分子科学討論会  2016.9 

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    Event date: 2016.9

    Language:Japanese  

    Venue:神戸ファッションマート   Country:Japan  

    Other Link: http://www.molsci.jp/2016/

  • 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

    青木 百合子, 水上 渉, 折本 裕一, K. Liu

    第10回分子科学討論会  2016.9 

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    Event date: 2016.9

    Language:Japanese  

    Venue:神戸ファッションマート   Country:Japan  

    Other Link: http://www.molsci.jp/2016/

  • 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

    折本 裕一, 青木 百合子

    第10回分子科学討論会  2016.9 

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    Event date: 2016.9

    Language:Japanese  

    Venue:神戸ファッションマート   Country:Japan  

  • Linear-scaling elongation method for efficient search of the best functional polymers-applications to DNA Invited International conference

    Y. Aoki and Y. Orimoto

    Current Trends in Theoretical Chemistry VII  2016.9 

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    Event date: 2016.9

    Language:English   Presentation type:Oral presentation (general)  

    Country:Poland  

    Other Link: http://www2.chemia.uj.edu.pl/cttc7/home.shtml

  • HPC approaches in Materials Science Invited International conference

    Y. Aoki

    International HPC Summer School 2016  2016.6 

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    Event date: 2016.6 - 2016.7

    Language:English   Presentation type:Public lecture, seminar, tutorial, course, or other speech  

    Country:Slovenia  

  • An Attempt at Ab Initio Crystal Orbital Calculation of Electronic Structure of B-type model-DNA International conference

    H. Teramae and Y. Aoki

    International Conference of Computational Methods in Sciences and Engineering  2016.4 

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    Event date: 2016.4

    Language:English   Presentation type:Oral presentation (general)  

    Country:Greece  

  • Linear Scaling Method for Large Systems and its Applications to Nano-Bio Systems Invited International conference

    Y. Aoki

    The 6th JCS International Symposium on Theoretical Chemistry (JCS-2015)  2015.10 

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    Event date: 2015.10

    Language:English   Presentation type:Oral presentation (general)  

    Country:Slovakia  

    Other Link: http://jcs-2015.sav.sk/

  • Computational functional design of artificial DNAs: application of elongation method and through-space/bond interaction analysis International conference

    Y. Orimoto and Y. Aoki

    ISNAC 2015 The 42nd International Symposium on Nucleic Acids Chemistry  2015.9 

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    Event date: 2015.9

    Language:English  

    Country:Japan  

    Other Link: http://www.snk-travel.com/isnac2015/index.html

  • Analysis and modeling of molecular interactions in halogen-bonded cocrystal International conference

    W. Mizukami, K. Matsubara, and Y. Aoki

    51st Symposium on Theoretical Chemistry(STC2015)  2015.9 

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    Event date: 2015.9

    Language:English  

    Country:Germany  

    Other Link: http://tcb16.chem.uni-potsdam.de/cms/wordpress/

  • 光電変換ワイヤの効率的理論設計法と応⽤

    第9回分子科学討論会  2015.9 

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    Event date: 2015.9

    Language:English  

    Venue:東京工業大学 大岡山キャンパス   Country:Japan  

    Other Link: http://www.molsci.jp/2015/program.html

  • 開殻⾼分⼦安定スピン状態予測のための⾮結合性最⼩Mixing(NB-MM)MO-ELG法

    第9回分子科学討論会  2015.9 

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    Event date: 2015.9

    Language:English  

    Venue:東京工業大学 大岡山キャンパス   Country:Japan  

    Other Link: http://www.molsci.jp/2015/program.html

  • ⼤規模原⼦分⼦系に向けた効率的Elongation法の展開と応⽤

    第9回分子科学討論会  2015.9 

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    Event date: 2015.9

    Language:English  

    Venue:東京工業大学 大岡山キャンパス   Country:Japan  

    Other Link: http://www.molsci.jp/2015/program.html

  • 相互作⽤解析によるハロゲン結合をベースとした共結晶⽣成過程の理解

    第9回分子科学討論会  2015.9 

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    Event date: 2015.9

    Language:English  

    Venue:東京工業大学 大岡山キャンパス   Country:Japan  

    Other Link: http://www.molsci.jp/2015/program.html

  • 機能性人工核酸の理論的分子設計~導電性・強磁性・非線形光学特性~

    第9回分子科学討論会  2015.9 

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    Event date: 2015.9

    Language:English  

    Venue:東京工業大学 大岡山キャンパス   Country:Japan  

    Other Link: http://www.molsci.jp/2015/program.html

  • An efficient quantum chemical approach for material design Invited International conference

    Y. Aoki

    2015 International Symposium for Advanced Materials Research (ISAMR 2015)  2015.8 

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    Event date: 2015.8

    Language:English  

    Country:Taiwan, Province of China  

    Other Link: http://www.apsmr.org/isamr-2015/

  • Interaction of OH- with Xylan and Its Hydrated Complexes: Structures and Molecular Dynamics Study Using Elongation Method International conference

    L. Jin and Y. Aoki

    2015 International Symposium for Advanced Materials Research (ISAMR 2015)  2015.8 

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    Event date: 2015.8

    Language:English  

    Country:Taiwan, Province of China  

    Other Link: http://www.apsmr.org/isamr-2015/

  • Highly efficient electronic structure calculations of biomaterials for their functional design International conference

    Y. Orimoto and Y. Aoki

    2015 International Symposium for Advanced Materials Research (ISAMR 2015)  2015.8 

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    Event date: 2015.8

    Language:English  

    Country:Taiwan, Province of China  

    Other Link: http://www.apsmr.org/isamr-2015/

  • Theoretical design for NLO polymers International conference

    Y. Aoki

    2015 International Symposium for Advanced Materials Research (ISAMR 2015)  2015.8 

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    Event date: 2015.8

    Language:English  

    Country:Taiwan, Province of China  

    Other Link: http://www.apsmr.org/isamr-2015/

  • Elongation Method for Functional Design of Nano-Bio Systems Invited International conference

    Y. Aoki

    The 15th International Congress of Quantum Chemistry (ICQC)  2015.6 

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    Event date: 2015.6

    Language:English   Presentation type:Oral presentation (general)  

    Country:China  

    Other Link: http://www.icqc2015.org/dct/page/1

  • Efficient NLO Calculations by Elongation Method Invited International conference

    Y. Aoki

    The 15th International Congress of Quantum Chemistry (ICQC) Satellite Meeting  2015.6 

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    Event date: 2015.6

    Language:English   Presentation type:Oral presentation (general)  

    Country:China  

    Other Link: http://itcc.nju.edu.cn/RAEST2015/index.html

  • Elongation Method for Efficient Quantum Chemical Calculations of Large Systems towards Material Design Invited International conference

    The First Joint Symposium of Kyushu University and Yonsei University on Materials Science and Chemical Engineering(SKY-1)  2015.2 

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    Event date: 2015.2

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  • 大規模原子分子系の機能設計のための高速高精度量子化学計算法-Elongation法-の開発 Invited

    青木 百合子

    第12回稲盛フロンティア研究講演会 「実践的課題への応用に向けた大規模計算技術の可能性」  2015.1 

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    Event date: 2015.1

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:九州大学伊都キャンパス   Country:Japan  

  • Elongation法の原理と機能設計への展開 Invited

    青木 百合子

    第4回量子化学ウィンタースクール~大規模系を目指した基礎理論~  2014.12 

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    Event date: 2014.12

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:自然科学研究機構 岡崎コンファレンスセンター   Country:Japan  

  • A Quantum Chemical Study on Cathode Active Materials of Organic Radical-Molecules in Secondary Battery International conference

    Y. Furutani and Y. Aoki

    16th Cross Straits Symposium on Energy, Environmental Science and Technology (CSS-EEST 16)  2014.11 

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    Event date: 2014.11

    Language:English  

    Country:Korea, Republic of  

  • Order-N electronic structure calculations of natural and artificial DNAs towards their functional design

    Y. Orimoto, Y. Kawamura, K. Liu, and Y. Aoki

    2014.9 

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    Event date: 2014.9

    Language:Japanese  

    Country:Japan  

  • Theoretical functional design of artificial DNAs by O(N) elongation method and TS/TB interaction analysis

    Y. Orimoto, Y. Kawamura, K. Liu, and Y. Aoki

    2014.9 

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    Event date: 2014.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  • Development of ELG method for highly accurate molecular design and its applications to large systems

    Y. Aoki, K. Liu, X. Zhu, R. Tsutsui, and Y. Orimoto

    2014.9 

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    Event date: 2014.9

    Language:Japanese  

    Country:Japan  

  • Recent development of highly accurate linear scaling elongation method and its applications to large systems Invited International conference

    Y. Aoki

    2014 International Workshop on Frontiers of Theoretical and Computational Physics and Chemistry (WFTCPC 2014)  2014.8 

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    Event date: 2014.8

    Language:English   Presentation type:Oral presentation (general)  

    Country:China  

  • Elongation法による磁性高分子設計と二次電池正極材料設計への応用

    第14回高分子計算機科学研究会討論会  2014.3 

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    Event date: 2014.3

    Language:Japanese  

    Venue:Tokyo   Country:Japan  

  • 含金属ヘテロナノチューブの電子状態と機能解析に向けたElongation法の応用

    第14回高分子計算機科学研究会討論会  2014.3 

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    Event date: 2014.3

    Language:Japanese  

    Venue:Tokyo   Country:Japan  

  • Elongation法による高分子の効率的構造最適化とNLO材料設計

    第14回高分子計算機科学研究会討論会  2014.3 

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    Event date: 2014.3

    Language:Japanese  

    Venue:Tokyo   Country:Japan  

  • Functional design of natural and artificial nucleic acids via ab initio order-N elongation method: computational approaches International conference

    Y. Orimoto, K. Liu, and Y. Aoki

    The 40th International Symposium on Nudeic Acids Chemistry  2013.11 

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    Event date: 2013.11

    Language:English   Presentation type:Symposium, workshop panel (public)  

    Country:Japan  

  • Highly effcient O(N) calculations of natural and artificial DNAs by elongation method

    Y. Orimoto, K. Liu, and Y. Aoki

    2013.9 

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    Event date: 2013.9

    Language:English  

    Country:Japan  

  • Functional properties and electronic states of metal included BN/C heteronanotubes by Elongation method

    R. Tsutsui, K. Liu, Y. Orimoto, H. Honda, and Y. Aoki

    2013.9 

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    Event date: 2013.9

    Language:English  

    Country:Japan  

  • Highly efficient analyses of I-M-I transition in quasi-1D metal complexes by elongation method

    K. Liu, Y. Orimoto, and Y. Aoki

    2013.9 

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    Language:English  

    Country:Japan  

  • Development of open-shell elongation method and its application to ferromagnetic material design

    X. Zhu, K. Liu, Y. Orimoto, and Y. Aoki

    2013.9 

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    Language:English  

    Country:Japan  

  • Through-space/bond interaction analysis on NLO properties enhancement of molecular switches

    L. Jiang, Y. Orimoto, and Y. Aoki

    2013.9 

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    Event date: 2013.9

    Language:English  

    Country:Japan  

  • An efficient searching of optimized geometries for proteins and DNA by ELG-OPT method

    Y. Aoki, K. Liu, P. Xie, and Y. Orimoto

    2013.9 

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    Event date: 2013.9

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  • Elongation method for efficient and accurate calculations of large systems and applications to DNA, proteins, and nanotubes towards material design Invited International conference

    Y. Aoki

    Current Trends in Theoretical Chemistry VI  2013.9 

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    Event date: 2013.9

    Language:English   Presentation type:Oral presentation (general)  

    Country:Poland  

  • Intermediate field for the elongation method International conference

    Current Trends in Theoretical Chemistry VI  2013.9 

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    Language:English  

    Country:Poland  

  • Insights into substituents and solvent effects on SN2 reaction by through space/bond interaction analysis International conference

    L. Jiang, Y. Orimoto, and Y. Aoki

    14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14)  2013.2 

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    Event date: 2013.2

    Language:English  

    Country:Japan  

  • A quantum chemical study on cathode active materials of organc radical-molecules in secondary battery International conference

    Y. Furutani, Y. Orimoto, and Y. Aoki

    14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14)  2013.2 

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    Event date: 2013.2

    Language:English  

    Country:Japan  

  • Functional properties of BN nanotubes by highly efficient Geometry optimization method International conference

    R. Tsutsui, K. Liu, Y. Orimoto, and Y. Aoki

    14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14)  2013.2 

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    Event date: 2013.2

    Language:English  

    Country:Japan  

  • Highly efficient quantum chemistry calculations of DNA for designing biomaterials International conference

    Y. Orimoto, P. Xie, K. Liu, and Y. Aoki

    14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14)  2013.2 

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    Event date: 2013.2

    Language:English  

    Country:Japan  

  • Highly accurate and efficient quantum chemical method for nano-bio functional designs Invited International conference

    Y. Aoki

    The 2nd International Symposium on Large-scale Computional Science and Engineering  2012.11 

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    Event date: 2012.11

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  • Efficient serach for optimized geometry of whole system by elongation local optimization method

    K. Liu, Y. Orimoto, F. L. Gu, and Y. Aoki

    2012.9 

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    Event date: 2012.9

    Country:Japan  

  • Theoretical study of one-dimensional metalloporphyrin array using elongation method

    S. Abe, K. Liu, Y. Orimoto, and Y. Aoki

    2012.9 

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    Event date: 2012.9

    Country:Japan  

  • High-efficient DNA electronic structure analysis by ab initio elongation method

    Y. Orimoto, P. Xie, K. Liu, F. L. Gu, and Y. Aoki

    2012.9 

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    Event date: 2012.9

    Country:Japan  

  • Development of elongation optimization method and local vibrational analysis

    Y. Aoki, K. Liu, Y. Yan, Y. Orimoto, and F. L. Gu

    2012.9 

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    Event date: 2012.9

    Country:Japan  

  • A theoretical study on electronic structures of heteronanotubes by elongation method

    R. Tsutsui, K. Liu, Y. Orimoto, F. L. Gu, and Y. Aoki

    2012.9 

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    Event date: 2012.9

    Country:Japan  

  • Elongation dynamics and local transition state search on reaction site

    P. Xie, Y. Orimoto, K. Liu, Y. Yan, F. L. Gu, and Y. Aoki

    2012.9 

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    Event date: 2012.9

    Language:English  

    Country:Japan  

  • Theoretical study of solvent effects on spin-polarized molecular wire under electric field by open-shell Elongation method with the polarizable continuum model International conference

    X. Zhu, Y. Orimoto, F. L. Gu, and Y. Aoki

    28th Symposium on Chemical Kinetics and Dynamics  2012.6 

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    Event date: 2012.6

    Presentation type:Symposium, workshop panel (public)  

    Country:Japan  

  • A new ab-initio molecular dynamics method for aperiodic bio-polymer: Elongation-MD International conference

    P. Xie, Y. Orimoto, and Y. Aoki

    28th Symposium on Chemical Kinetics and Dynamics  2012.6 

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    Event date: 2012.6

    Presentation type:Symposium, workshop panel (public)  

    Country:Japan  

  • Theoretical study of the solvent effects on functional donor-nanowire-acceptor systems by Elongation method with polarized continuum model International conference

    H. Yang, Y. Orimoto, F. L. Gu, and Y. Aoki

    28th Symposium on Chemical Kinetics and Dynamics  2012.6 

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    Event date: 2012.6

    Presentation type:Symposium, workshop panel (public)  

    Country:Japan  

  • Stereoelectronic effects in organic reactions: Theoretical study based on through-space/bond interaction analysis International conference

    L. Jiang, Y. Orimoto, and Y. Aoki

    28th Symposium on Chemical Kinetics and Dynamics  2012.6 

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    Event date: 2012.6

    Presentation type:Symposium, workshop panel (public)  

    Country:Japan  

  • Hydration effects on DNA in water: theoretical ab initio study via elongation-PCM method International conference

    Y. Orimoto and Y. Aoki

    28th Symposium on Chemical Kinetics and Dynamics  2012.6 

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    Event date: 2012.6

    Presentation type:Symposium, workshop panel (public)  

    Country:Japan  

  • Elongation geometry optimization method for bio-molecule within polarizable continuum model International conference

    K. Liu and Y. Aoki

    28th Symposium on Chemical Kinetics and Dynamics  2012.6 

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    Event date: 2012.6

    Presentation type:Symposium, workshop panel (public)  

    Country:Japan  

  • An Efficient Quantum Chemical Approach of Functional Donor-Nanowire-Acceptor Systems by Using Elongation Method International conference

    H. Yang, F. L. Gu, and Y. Aoki

    The 13th Cross Straits Symposium (CSS13)  2011.11 

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    Event date: 2011.11

    Country:Japan  

  • Highly accurate functional design of DNA/Nanotubes/Nanowires by efficient quantum chemical approach Invited International conference

    Y. Aoki

    6th International conference for theoretical chemistry, molecular, modeling and life science  2011.11 

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    Event date: 2011.11

    Country:China  

  • 大規模系への超高精度O(N)演算法とナノ・バイオ材料設計

    CREST 「マルチスケール・マルチフィジックス現象の統合シミュレーション」研究領域平成23年度公開シンポジウム  2011.11 

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    Event date: 2011.11

    Presentation type:Oral presentation (general)  

    Venue:Tokyo   Country:Japan  

  • Highly accurate functional design of DNA/Nanotubes/Nanowires by efficient quantum chemical approach Invited International conference

    Y. Aoki

    ICCMSE 2011  2011.10 

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    Event date: 2011.10

    Presentation type:Oral presentation (general)  

    Country:Greece  

  • Organic Ferromagnetic Materials Design with High-spin Stability Index by Quantum Chemical Approach International conference

    X. Zhu, F. L. Gu, and Y. Aoki

    The 3rd Asian Symposium on Advanced Materials  2011.9 

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    Event date: 2011.9

    Presentation type:Oral presentation (general)  

    Country:Japan  

  • NLO analysis of ladder-structure polydiacetylenes derivatives International conference

    L. Z. Kang, F. L. Gu, and Y. Aoki

    The 3rd Asian Symposium on Advanced Materials  2011.9 

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    Event date: 2011.9

    Country:Japan  

  • Theoretical analysis of polythiophene derivatives as high performance photovoltaic cell International conference

    L. Jiang, S. Feng, and Y. Aoki

    The 3rd Asian Symposium on Advanced Materials  2011.9 

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    Event date: 2011.9

    Presentation type:Oral presentation (general)  

    Country:Japan  

  • Development of Elongation Geometry Optimization Method International conference

    K. Liu, F. L. Gu, and Y. Aoki

    The 3rd Asian Symposium on Advanced Materials  2011.9 

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    Event date: 2011.9

    Presentation type:Oral presentation (general)  

    Country:Japan  

  • Molecular Design for Donor-Nanowire-Acceptor Photoelectric Conversion Materials by Using Elongation Method International conference

    H. Yang, O. Lododa, F. L. Gu, and Y. Aoki

    The 3rd Asian Symposium on Advanced Materials  2011.9 

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    Event date: 2011.9

    Presentation type:Oral presentation (general)  

    Country:Japan  

  • Conductivity Analysis of DNA International conference

    P. Xie, F. L. Gu, and Y. Aoki

    The 3rd Asian Symposium on Advanced Materials  2011.9 

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    Event date: 2011.9

    Presentation type:Oral presentation (general)  

    Country:Japan  

  • Highly accurate linear scaling method -elongation method- and its applications to large systems International conference

    Y. Aoki, K. Liu, and F. L. Gu

    2011.9 

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    Event date: 2011.9

    Language:English   Presentation type:Oral presentation (general)  

    Country:Japan  

  • Electric structures and molecular structures of polyynes International conference

    A. Imamura and Y. Aoki

    2011.9 

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    Event date: 2011.9

    Language:English  

    Country:Japan  

  • Development of Highly Accurate Elongation Method to Large Systems and its Application to Functional Designs Invited International conference

    Y. Aoki

    4th JCS Symposium on Theoretical Chemistry  2011.5 

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    Event date: 2011.5

    Presentation type:Oral presentation (general)  

    Country:Czech Republic  

  • A highly accurate 3D-elongation method for Bio Systems Invited International conference

    Y. Aoki and F. L. Gu

    The 51st Sanibel Symposium  2011.2 

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    Event date: 2011.2 - 2011.3

    Country:United States  

  • Elongation method at Hartree-Fock and post Hartree-Fock levels for its applications to 1D-3D large systems Invited International conference

    Y. Aoki, M. Makowski, O. Loboda, K. Liu, and F. L. Gu

    Pacifichem 2010  2010.12 

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    Event date: 2010.12

    Presentation type:Oral presentation (general)  

    Country:United States  

  • Proposal of linear scaling ELG-LMP2 method for conjugated polymers, organic materials, and biosystems International conference

    F. L. Gu, M. Makowski, J. Korchowiec, K. Liu and Y. Aoki

    Pacifichem 2010  2010.12 

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    Event date: 2010.12

    Presentation type:Oral presentation (general)  

    Country:United States  

  • Highly Accurate O(N) quantum chemical approach for DNA electron transfer and optical property analysis International conference

    Y. Aoki, P. Xie, A. Imamura, and F. L. Gu

    Pacifichem 2010  2010.12 

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    Event date: 2010.12

    Presentation type:Oral presentation (general)  

    Country:United States  

  • 大規模系への超高精度O(N)演算法とナノ・バイオ材料設計

    CREST 「マルチスケール・マルチフィジックス現象の統合シミュレーション」研究領域平成22年度公開シンポジウム  2010.11 

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    Event date: 2010.11

    Presentation type:Oral presentation (general)  

    Venue:東京   Country:Japan  

  • Highly accurate O(N) method for Nano-Bio systems Invited International conference

    Y. Aoki

    ICCMSE 2010  2010.10 

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    Event date: 2010.10

    Language:English   Presentation type:Oral presentation (general)  

    Country:Greece  

  • 巨大生体分子の効率的超高精度電子状態計算

    K. Liu, F. L. Gu, M. Makowski, O. Loboda, 青木 百合子

    第4回分子科学討論会  2010.9 

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    Event date: 2010.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:大阪   Country:Japan  

  • 高精度Linear-scaling-ELG法の開発と巨大系への応用

    青木 百合子, F. L. Gu

    第4回分子科学討論会  2010.9 

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    Event date: 2010.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:大阪   Country:Japan  

  • ナノチューブ、フラーレン-ポルフィリンワイヤ系の高精度電子状態とNLO特性

    O. Loboda, F. L. Gu, M. Makowski, K. Liu, 青木 百合子

    第4回分子科学討論会  2010.9 

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    Event date: 2010.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:大阪   Country:Japan  

  • 生体高分子系の高精度電子状態計算のための3D-Elongation法の基礎と応用 Invited

    青木 百合子

    日本化学会第4回関東支部大会  2010.8 

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    Event date: 2010.8

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:茨城   Country:Japan  

  • 非線形光学ナノ材料設計のための高精度電子状態計算法

    青木 百合子

    シンポジウム「電子状態理論の新機軸」  2010.8 

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    Event date: 2010.8

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:岡崎   Country:Japan  

  • Linear-scaling quantum chemistry approach - Elongation Method - High Speed & High Accuracy for Material Design Invited

    Y. Aoki

    2010.7 

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    Event date: 2010.7

    Presentation type:Symposium, workshop panel (public)  

    Country:Japan  

  • 大規模系への超高精度O(N)演算法とナノ・バイオ材料設計

    CREST 「マルチスケール・マルチフィジックス現象の統合シミュレーション」研究領域平成21年度公開シンポジウム  2009.11 

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    Event date: 2009.11

    Presentation type:Oral presentation (general)  

    Venue:東京   Country:Japan  

  • Elongation Method for Linear Scaling Invited International conference

    Y. Aoki and F. L. Gu

    International Conference of Computational Methods in Sciences and Engineering 2009 (ICCMSE 2009)  2009.9 

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    Event date: 2009.9 - 2009.10

    Presentation type:Oral presentation (general)  

    Country:Greece  

  • Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems International conference

    A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki

    International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009)  2009.9 

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    Event date: 2009.9 - 2009.10

    Presentation type:Oral presentation (general)  

    Country:Greece  

  • Efficient algorithm for computing orbital energies within elongation method International conference

    O. Loboda, F. L. Gu, A. Pomogaeva, M. Makowski, and Y. Aoki

    International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009)  2009.9 

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    Event date: 2009.9 - 2009.10

    Presentation type:Oral presentation (general)  

    Country:Greece  

  • Generalized Elongation Method: From One-Dimension to Three-Dimension Invited International conference

    Y. Aoki and F. L. Gu

    International Conference of Computational Methods in Sciences and Engineering 2009 (ICCMSE 2009)  2009.9 

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    Event date: 2009.9 - 2009.10

    Presentation type:Oral presentation (general)  

    Country:Greece  

  • Elongation-TDHF 法の開発と大規模一次元系への応用

    F. L. Gu, 吉澤 輝高, 青木 百合子

    第3回分子科学討論会  2009.9 

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    Event date: 2009.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:名古屋   Country:Japan  

  • 相対論的Elongation 法による重原子を含む大規模一次元系の物性計算

    吉澤 輝高, F. L. Gu, 青木 百合子

    第3回分子科学討論会  2009.9 

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    Event date: 2009.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:名古屋   Country:Japan  

  • 物質設計のための二・三次元系用Generalized Elongation法の開発

    青木 百合子, F. L. Gu

    第3回分子科学討論会  2009.9 

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    Event date: 2009.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:名古屋   Country:Japan  

  • Elongation 法による擬一次元架橋金属錯体モデルの物性計算

    田坂 清次, 吉澤 輝高, F. L. Gu, 青木 百合子

    第3回分子科学討論会  2009.9 

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    Event date: 2009.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:名古屋   Country:Japan  

  • Elongation法による有限鎖からの超効率的バンド構造抽出と 共役分子ワイヤ系への応用

    A. Pomogaeva, L. K. Yan, F. L. Gu, 青木 百合子

    第3回分子科学討論会  2009.9 

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    Event date: 2009.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:名古屋   Country:Japan  

  • 絡み合い高分子系に向けた超効率的量子化学計算

    青木 百合子, F. L. Gu

    第58回高分子討論会  2009.9 

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    Event date: 2009.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:熊本   Country:Japan  

  • 高分子をターゲットにした分子軌道法 Invited

    青木 百合子

    第13回高分子計算機科学研究会講座  2009.3 

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    Event date: 2009.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京   Country:Japan  

  • 分子軌道理論の基礎―ヒュッケル法~ab initio法の概要 Invited

    青木 百合子

    第13回高分子計算機科学研究会講座  2009.3 

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    Event date: 2009.3

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京   Country:Japan  

  • Theoretical study on nonlinear optical properties of metalloporphyrin arrays by elongation method International conference

    L. K. Yan, A. Pomogaeva, F. L. Gu, and Y. Aoki

    The 10th Cross Straits Symposium (CSS-10)  2008.11 

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    Event date: 2008.11

    Presentation type:Oral presentation (general)  

    Country:Japan  

  • Efficient band structure construction for composite BxCyNz nanotubes International conference

    A. Pomogaeva, B. Kirtman, F. L. Gu, and Y. Aoki

    The 10th Cross Straits Symposium (CSS-10)  2008.11 

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    Event date: 2008.11

    Presentation type:Oral presentation (general)  

    Country:Japan  

  • Functional design of π-conjugated oligomers by end-substitution International conference

    2008.11 

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    Event date: 2008.11

    Presentation type:Oral presentation (general)  

    Venue:福岡   Country:Japan  

  • 大規模系への超高精度O(N)演算法とナノ・バイオ材料設計

    CREST 「マルチスケール・マルチフィジックス現象の統合シミュレーション」研究領域平成20年度公開シンポジウム  2008.10 

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    Event date: 2008.10

    Presentation type:Oral presentation (general)  

    Venue:東京   Country:Japan  

  • Elongation法を用いた高分子内過剰電子移動による非線形光学特性解析

    G. - T. Yu, W. Chen, F. L. Gu, 青木 百合子

    第2回分子科学討論会2008  2008.9 

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    Event date: 2008.9

    Presentation type:Oral presentation (general)  

    Venue:福岡   Country:Japan  

  • 有限系から無限系バンド構造構築法と含重原子分子集合系への応用

    A. Pomogaeva, F. L. Gu, B. Kirtman, 青木 百合子

    第2回分子科学討論会2008  2008.9 

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    Event date: 2008.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:福岡   Country:Japan  

  • Generalized Elongation法の開発と応用

    F. L. Gu, Y. L. Ren, 青木 百合子

    第2回分子科学討論会2008  2008.9 

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    Event date: 2008.9

    Presentation type:Oral presentation (general)  

    Venue:福岡   Country:Japan  

  • Elongation法によるドープされたBNナノチューブの電子状態と導電性・NLO特性

    W. Chen, G. -T. Yu, A. Pomogaeva, F. L. Gu, 青木 百合子

    第2回分子科学討論会2008  2008.9 

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    Event date: 2008.9

    Presentation type:Oral presentation (general)  

    Venue:福岡   Country:Japan  

  • Elongation法を用いた電子スペクトル計算のためのMD法

    V. Pomogaev, A. Pomogaeva, F. L. Gu, 青木 百合子

    第2回分子科学討論会2008  2008.9 

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    Event date: 2008.9

    Presentation type:Oral presentation (general)  

    Venue:福岡   Country:Japan  

  • 局在軌道を利用した効率的な分子励起波動関数計算理論の開発

    三浦 雅典, 青木 百合子

    第2回分子科学討論会2008  2008.9 

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    Event date: 2008.9

    Presentation type:Oral presentation (general)  

    Venue:福岡   Country:Japan  

  • ポルフィリン分子ワイヤーの効率的電子状態計算と伝導性・磁性・NLO特性

    L. K. Yan, A. Pomogaeva, F. L. Gu, 青木 百合子

    第2回分子科学討論会2008  2008.9 

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    Event date: 2008.9

    Presentation type:Oral presentation (general)  

    Venue:福岡   Country:Japan  

  • 高スピン型ベンゼノイド縮環炭化水素系の設計

    久冨 悠, 青木 百合子

    第2回分子科学討論会2008  2008.9 

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    Event date: 2008.9

    Presentation type:Oral presentation (general)  

    Venue:福岡   Country:Japan  

  • 量子化学計算による末端制御したπ共役系分子鎖スタック導電体の設計

    井手 健太, 三浦 雅典, 青木 百合子

    第2回分子科学討論会  2008.9 

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    Event date: 2008.9

    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:福岡   Country:Japan  

  • 一般化並列Elongation法の開発とDNA・タンパク質への応用

    Y. L. Ren, F. L. Gu, M. Makowski, J. Korchowviec, 青木 百合子

    第2回分子科学討論会2008  2008.9 

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    Event date: 2008.9

    Presentation type:Oral presentation (general)  

    Venue:福岡   Country:Japan  

  • A Theoretical Study on the Nonlinear Optical Properties of π-Conjugated Porphyrin Arrays International conference

    2008.9 

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    Event date: 2008.9

    Presentation type:Oral presentation (general)  

    Venue:Shanghai   Country:China  

  • Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method International conference

    W. Chen, G. -T. Yu, Y. Orimoto, F. L. Gu, and Y. Aoki

    Chinese Chemical Society 2008(CCS 2008)  2008.7 

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    Event date: 2008.7

    Presentation type:Oral presentation (general)  

    Country:China  

  • Theoretical Study on Static (Hyper) polarzabilities for Polymide by the Elongation Finite-Field Method International conference

    G. -T. Yu, W. Chen, Y. Orimoto, F. L. Gu, and Y. Aoki

    Chinese Chemical Society 2008(CCS 2008)  2008.7 

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    Event date: 2008.7

    Presentation type:Oral presentation (general)  

    Country:China  

  • O(N) Quantum Chemistry Approach to Gigantic Systems by the Elongation Method Invited International conference

    Y. Aoki, F. L. Gu, M. Makowski, and J. Korchowiec

    Current Trends in Theoretical Chemistry V (CTTC V)  2008.7 

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    Event date: 2008.7

    Presentation type:Oral presentation (general)  

    Country:Poland  

  • Elongation cutoff technique: an efficient sparse matrix algebra approach to linear scaling International conference

    J. Lewandowski, M. Makowski, J. Korchowiec, Y. Aoki, and F. L. Gu

    Current Trends in Theoretical Chemistry V (CTTC V)  2008.7 

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    Event date: 2008.7

    Presentation type:Oral presentation (invited, special)  

    Country:Poland  

  • A new strategy to design nonlinear optical materials Invited International conference

    F. L. Gu, Y. Aoki, and Z. -R. Li

    2008.7 

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    Event date: 2008.7

    Presentation type:Oral presentation (general)  

    Country:Poland  

  • Efficient Band Structure Calculations of Molecular Chains Including Heavy Atoms International conference

    A. Pomogaeva, V. Pomogaev, and Y. Aoki

    International Symposium on Multi-scale Simulations of Biological and Soft Materials (MSBSM 2008)  2008.6 

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    Event date: 2008.6

    Presentation type:Oral presentation (general)  

    Country:Japan  

  • Statistical method to build molecular electronic spectra with applying MD International conference

    V. Pomogaev and Y. Aoki

    International Symposium on Multi-scale Simulations of Biological and Soft Materials (MSBSM 2008)  2008.6 

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    Event date: 2008.6

    Presentation type:Oral presentation (general)  

    Country:Japan  

  • 線形応筓時間依存密度汎関数法を用いた高分子系の光誘起機能の解析と設計

    三浦 雅典, 青木 百合子

    第57回高分子学会年次大会  2008.5 

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    Event date: 2008.5

    Presentation type:Oral presentation (general)  

    Venue:横浜   Country:Japan  

  • 大規模系への超高精度O(N)演算法とナノ・バイオ材料設計

    CREST「マルチスケール・マルチフィジックス現象の統合シミュレーション」研究領域平成19年度公開シンポジウム  2007.11 

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    Event date: 2007.11

    Presentation type:Oral presentation (general)  

    Venue:東京   Country:Japan  

  • GAMESS-Elongation法によるNLO材料設計とKyu-ccおよびXeon上での並列演算効率検証

    大西 真一

    先駆的科学計算に関するフォーラム2007分子科学計算  2007.3 

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    Event date: 2007.3

    Presentation type:Oral presentation (general)  

    Venue:九州大学情報基盤センター多目的講習室   Country:Japan  

  • Band structure Calculations For Quasi-one-Dimensional Systems By The Elongation Method International conference

    A. Pomogaeva, B. Kirtman, F. L. Gu and Y. Aoki

    2007.11 

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    Presentation type:Oral presentation (general)  

    Country:Korea, Republic of  

  • 非周期性高分子の電子状態 (招待講演) Invited

    青木 百合子

    第5回高分子計算機科学研究会-高分子の電子状態はどこまでわかるか  1994.11 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:大阪   Country:Japan  

  • 非周期性高分子の電子状態 (招待講演) Invited

    青木 百合子

    「電子状態理論:その多様性と可能性」プログラム  1995.8 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:岡崎   Country:Japan  

  • 巨大系の構造・物性のための分子軌道計算法の開発-理論的重合法による周期性高分子の電子状態- (招待講演) Invited

    青木 百合子

    第22回アモルファス物質の物性と応用セミナー  1995.12 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:神奈川   Country:Japan  

  • 機能性高分子設計のための理論的重合法 (招待講演) Invited

    青木 百合子

    地域共同研究センター1998年度第6回先端技術講演会-計算化学実験の現状と未来展望  1998.6 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:高知   Country:Japan  

  • ランダム高分子の機能予測のための電子状態重合法の開発 (依頼講演) Invited

    青木 百合子

    日本化学会第75秋季年会シンポジウム  1998.9 

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    Venue:愛媛大学   Country:Japan  

  • 高分子の電子状態の計算方法と物性評価への応用 (招待講演) Invited

    青木 百合子

    新化学発展協会先端化学技術部会  1999.7 

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    Venue:東京   Country:Japan  

  • 分子軌道の合成による巨大高分子系の電子状態の効率的計算方法の開発-ポリシラン誘導体やポリペプチド鎖への適用例および有機強磁性高分子設計への応用性について- (招待講演) Invited

    青木 百合子

    第4回高分子計算機科学研究会  1999.12 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:名古屋   Country:Japan  

  • Theoretical Synthesis of Random Polymers based on the MO Method and its Applications to Polypeptides and Polysilane Derivatives (招待講演) Invited International conference

    2000.4 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:San Francisco   Country:United States  

  • Quantum Chemical Approach to the Cooperative Transition in the Conformation of Polysilane Derivatives (招待講演) Invited International conference

    2000.11 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:Maui   Country:United States  

  • 高分子の理論的重合法の強磁性クラスター設計への応用 (依頼講演) Invited

    青木 百合子

    日本化学会第82秋季年会(2002)シンポジウム-高分子科学における計算機シミュレーション最前線  2002.9 

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    Venue:大阪   Country:Japan  

  • 高分子の電子状態計算における効率的方法の開発と機能設計 (招待講演) Invited

    青木 百合子

    高分子計算機科学研究会  2002.12 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京   Country:Japan  

  • 機能性高分子の量子化学的設計方法と計算方法の開発 (依頼講演) Invited

    青木 百合子

    分子構造討論会2003  2003.9 

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    Venue:京都   Country:Japan  

  • 高分子の構造転移反応に対するミクロな立場からの解析手法の開発とその応用

    折本 裕一, 青木 百合子

    第9回高分子計算機科学討論会  2004.3 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京   Country:Japan  

  • 効率的高分子計算法-Elongation法-の生体高分子コラーゲンへの応用と解析

    滝下 英成, 折本 裕一, 青木 百合子

    第9回高分子計算機科学討論会  2004.3 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京   Country:Japan  

  • Elongation-FF法によるNLO高分子の理論的分子設計への応用

    大西 真一, F. L. Gu, 青木 百合子

    第9回高分子計算機科学討論会  2004.3 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京   Country:Japan  

  • Development of RHF and UHF elongation methods and application to large polymer systems (招待講演) Invited International conference

    2004.4 

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    Presentation type:Oral presentation (general)  

    Venue:Changsa   Country:China  

  • スピン間相互作用経路解析に基づく有機強磁性高分子の理論的設計法

    折本 裕一, 山口 勝太, 青木 百合子

    分子構造総合討論会2004  2004.9 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:広島   Country:Japan  

  • 高分子・固体の非線形光学材料の理論的設計方法の開発

    大西 真一, F. L. Gu, 青木 百合子

    分子構造総合討論会2004  2004.9 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:広島   Country:Japan  

  • 有限鎖ポリインの両末端構造修飾によるHOMO-LUMOギャップの消失- ab-initio分子軌道法による理論的研究

    今村 詮, 青木 百合子

    第53回高分子討論会  2004.9 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:札幌   Country:Japan  

  • Elongation-FF法による非線形光学材料の超効率的理論的設計

    大西 真一, F. L. GU, 青木 百合子

    第53回高分子討論会  2004.9 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:札幌   Country:Japan  

  • 分子軌道法に基づく有機強磁性ポリマーの簡便な物性予測法とその材料設計への応用

    折本 裕一, 青木 百合子

    第53回高分子討論会  2004.9 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:札幌   Country:Japan  

  • 機能性高分子設計のための効率的量子化学計算方法とその応用 (依頼講演) Invited

    青木 百合子

    第94回触媒討論会  2004.9 

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    Venue:仙台   Country:Japan  

  • Elongation Method at Semi-empirical and ab initio Le vels for Large Systems (招待講演) Invited International conference

    2004.11 

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    Venue:Athens   Country:Greece  

  • Evaluation of Nonlinear Susceptibilities of 3-Methyl -4-nitropyridine 1-oxide Crystal: An Application of the Elongation Method to Nonlinear Optical Properties (招待講演) Invited International conference

    2004.11 

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    Venue:Athens   Country:Greece  

  • 巨大系の超効率的ab initio計算のためのElongation法の開発と機能設計への応用 Invited

    青木 百合子

    富士通計算化学セミナー、2005  2005.1 

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    Country:Japan  

  • 機能性高分子設計のための理論的重合法システ

    青木 百合子

    社団法人企業研究会 第18期 CAMMフォーラム4月例会本例会  2005.1 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Country:Japan  

  • Elongation Cutoff Technique for Linear SCF Scaling International conference

    J. Korchowiec, F. L. Gu, Y. Aoki

    45th Sanibel Symposium 2005  2005.3 

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    Presentation type:Oral presentation (general)  

    Country:United States  

  • Elongation法の機能性有機材料への応用

    滝下 英成、 F. L. Gu、 J. Korchowiec、 青木 百合子

    第10回高分子計算機科学討論会  2005.3 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京   Country:Japan  

  • 有機量子スピン素子の機能制御のための量子化学的研究

    折本 裕一、山口 勝太、青木 百合子

    第10回高分子計算機科学討論会、2005  2005.3 

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    Venue:東京   Country:Japan  

  • 非線形光学材料の設計のための量子化学的研究

    大西 真一、 折本 裕一、 F. L. Gu、 青木 百合子

    第10回高分子計算機科学討論会、2005  2005.3 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京   Country:Japan  

  • 巨大系の超効率的ab initio計算のためのElongation法の開発と機能設計への応用 (招待講演) Invited

    青木 百合子

    富士通計算化学セミナー  2005.4 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:福岡   Country:Japan  

  • 機能性高分子設計のための理論的重合法システム (招待講演) Invited

    青木 百合子

    社団法人企業研究会 第18期 CAMMフォーラム4月例会本例会  2005.4 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:東京   Country:Japan  

  • シリコン表面上へのタリウム原子の吸着に関する量子化学的研究

    鹿子木 亮太、三浦 雅典、折本 裕一、青木 百合子

    第54回高分子学会年次大会、2005  2005.5 

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    Venue:横浜   Country:Japan  

  • 表面再構成の量子化学的研究

    三浦 雅典、折本 裕一、山田 康治、青木 百合子

    第54回高分子学会年次大会、2005  2005.5 

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    Venue:横浜   Country:Japan  

  • Elongation法による水素結合性高分子の量子化学的研究

    滝下 英成、折本 裕一、山田 康治、青木 百合子

    第54回高分子学会年次大会、2005  2005.5 

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    Venue:横浜   Country:Japan  

  • スピン分極分子ナノワイヤの物性予測と分子設計のための量子化学的研究

    折本 裕一、山口 勝太、青木 百合子

    第54回高分子学会年次大会、2005  2005.5 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:横浜   Country:Japan  

  • 有機非線形光学材料の理論的設計

    大西 真一、 折本 裕一、 F. L. GU、 J. Korchowiec、 青木 百合子

    第54回高分子学会年次大会、2005  2005.5 

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    Venue:横浜   Country:Japan  

  • 巨大系への高精度オーダーN法の開発と機能設計への応用

    青木 百合子、F. L. Gu、J. Korchowiec

    第9回理論化学討論会、2005  2005.5 

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    Venue:京都   Country:Japan  

  • 軌道間相互作用解析に基づくスピン分極ワイヤーの設計

    折本 裕一、青木 百合子

    分子構造総合討論会、2005  2005.9 

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    Venue:東京   Country:Japan  

  • NLO材料設計のための超効率的計算方法および解析方法の開発

    大西 真一、 折本 裕一、 F. L. Gu、 青木 百合子

    分子構造総合討論会、2005  2005.9 

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    Venue:東京   Country:Japan  

  • 有機強磁性高分子のスピン整列機構の量子化学的解明と設計

    青木 百合子、折本 裕一

    分子構造総合討論会、2005  2005.9 

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    Venue:東京   Country:Japan  

  • Si(100)-c(4×2)再構成に関する量子化学的研究

    三浦 雅典、折本 裕一、青木 百合子

    分子構造総合討論会、2005  2005.9 

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    Venue:東京   Country:Japan  

  • Si(111)表面へのBiの吸着に関する理論的研究

    和田 祐一、茂木 孝一、青木 百合子

    分子構造総合討論会、2005  2005.9 

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    Country:Japan  

  • Performance of the Elongation Method for Large Systems International conference

    Y. Aoki, M. Makowski, F. L. Gu

    International Conference of Computational Methods in Sciences and Engineering 2005  2005.10 

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    Presentation type:Oral presentation (general)  

    Country:Greece  

  • Localization Scheme for the Elongation Method: in th e Presence of an Electric Field International conference

    F. L. Gu, B. Kirtman, Y. Aoki

    International Conference of Computational Methods in Sciences and Engineering 2005  2005.10 

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    Country:Greece  

  • Interaction-path Analysis for a Design of Ferromagnetic Organic Materials International conference

    Y. Orimoto, Y. Aoki

    The 7th Cross Straits Symposium on Materials, Energy, and Environmental Sciences  2005.12 

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    Country:Japan  

  • Theoretical design for nonlinear optical materials International conference

    S. Ohnishi, Y. Orimoto, F. L. Gu, Y. Aoki

    The 7th Cross Straits Symposium on Materials, Energy and Environmental Sciences  2005.12 

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    Presentation type:Oral presentation (general)  

    Country:Japan  

  • Quantum Chemical Approach to Si(100) Surface International conference

    M. Miura, Y. Orimoto, Y. Aoki

    The 7th Cross Straits Symposium on Materials, Energy, and Environmental Sciences  2005.12 

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    Country:Japan  

  • Theoretical study for chemiadsorptions of Bi and Tl adatoms on Si(111) surface International conference

    Y. Wada, K. Mogi, Y. Aoki

    The 7th Cross Straits Symposium on Materials, Energy, and Environmental Sciences  2005.12 

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    Country:Japan  

  • 第一原理解析的分子軌道法の開発と高分子・分子性結晶への応用

    三浦 雅典、折本 裕一、青木 百合子

    第11回高分子計算機科学研究討論会、2006  2006.3 

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    Country:Japan  

  • 高分子の電子状態の超効率的計算方法の開発とその応用

    青木 百合子、 F. L. Gu、 M. Makowski、 大西 真一

    第11回高分子計算機科学研究討論会、2006  2006.3 

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    Venue:福岡   Country:Japan  

  • 分子スピンの制御による有機ナノ磁石の理論的設計

    折本 裕一、 F. L. Gu、 青木 百合子

    第11回高分子計算機科学研究討論会、2006  2006.3 

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    Country:Japan  

  • Performance of the Elongation Method for Large Systems and its Application to NLO Material Design Invited International conference

    Y. Aoki

    The XIIth International Congress of Quantum Chemistry, 2006  2006.5 

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    Country:Japan  

  • Molecular design of a pi-conjugated single-chain electronically conductive polymer Invited International conference

    A. Imamura and Y. Aoki

    25-th Chinese Chemical Society Congress, 2006  2006.7 

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    Country:China  

  • Performance of the Elongation Method for Large Systems Invited International conference

    Y. Aoki, F. L. Gu, M. Makowski, J. Korchowiec

    25-th Chinese Chemical Society Congress, 2006  2006.7 

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    Country:China  

  • Elongation method for large systems and its application to NLO material design Invited International conference

    Y. Aoki and F. L. Gu

    6th Canadian Computational Chemistry Conference, 2006  2006.7 

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    Country:Canada  

  • Efficiency improvements on the sum-over-states module for hyperpolarizability modeling and applications to fullerenes C60, C70, C180, and C240 International conference

    W. Q. Tian, J.-K. Feng, Y. Aoki, C.-C.Sun

    6th Canadian Computational Chemistry Conference, 2006  2006.7 

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    Country:Canada  

  • AuPt binary clusters: structure and reactivity within density functional theory International conference

    W. Q. Tian, M.-F. Ge, F. L. Gu, Y. Aoki

    6th Canadian Computational Chemistry Conference, 2006  2006.7 

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    Country:Canada  

  • Elongation法による高分子の導電性・強磁性・NLO特性の効率的物性予測と機能設計への展開

    折本 裕一、 F. L. Gu、 青木 百合子

    分子構造総合討論会、2006  2006.9 

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    Country:Japan  

  • Ab initio 法によるRajca 型ラダーポリマーの高スピン安定性解析と機能設計

    鬼塚 翔平、 折本 裕一、 F. L. Gu、 青木 百合子

    分子構造総合討論会、2006  2006.9 

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    Country:Japan  

  • Elongation法によるポリジアセチレンおよびその置換体の非線形光学特性

    大西 真一、折本 裕一、F. L. Gu、青木 百合子

    分子構造総合討論会、2006  2006.9 

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    Country:Japan  

  • 導電性分子性結晶のためのab initio解析的分子軌道法の開発

    三浦 雅典、折本 裕一、青木 百合子

    分子構造総合討論会、2006  2006.9 

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    Country:Japan  

  • 高精度Ab initio Elongation法の開発とその応用

    青木 百合子、 F. L. Gu

    分子構造総合討論会、2006  2006.9 

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    Country:Japan  

  • Si(111)上のアルカリ土類金属吸着と表面再構成に関する電子状態の研究

    金城 政信、 三浦 雅典、 白澤 徹郎、 栃原 浩、 青木 百合子

    分子構造総合討論会、2006  2006.9 

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    Country:Japan  

  • Elongation Method with Parallelization International conference

    Y. Aoki, F. L. Gu, T. Nanri, and K. Murakami

    International Conference of Computational Methods in Sciences and Engineering, 2006  2006.10 

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    Country:Greece  

  • Elongation Coupled-Perturbed Hartree-Fock Method International conference

    F. L. Gu, Y. Aoki, and B. Kirtman

    International Conference of Computational Methods in Sciences and Engineering, 2006  2006.10 

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    Country:Greece  

  • 高分子の機能設計のための高速高精度電子状態重合法-生体高分子・磁性・導電性・NLO特性解析への適用 Invited

    青木 百合子

    日本材料学会、第60回高分子材料セミナー  2006.12 

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    Venue:京都   Country:Japan  

  • オリゴチオフェンの末端制御による構造転移の量子化学的研究

    井手 健太、折本 裕一、青木 百合子

    第56回高分子学会年次大会  2007.5 

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    Venue:京都   Country:Japan  

  • Elongation 法による超効率的有機強磁性高分子設計

    鬼塚 翔平、折本 裕一、Feng Long Gu、青木 百合子

    第56回高分子学会年次大会  2007.5 

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    Presentation type:Oral presentation (general)  

    Venue:京都   Country:Japan  

  • シアニン色素の紫外可視領域光学特性に対する量子化学的研究-理論計算による電子励起エネルギーと振動子強度の鎖長依存性

    三浦 雅典、シャンパン ベノワ、青木 百合子

    第56回高分子学会年次大会  2007.5 

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    Presentation type:Oral presentation (general)  

    Venue:京都   Country:Japan  

  • Si(111)上のアルカリ土類金属吸着と表面再構成に関する電子状態の研究

    金城 政信、三浦 雅典、折本 裕一、青木 百合子

    第56回高分子学会年次大会  2007.5 

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    Presentation type:Oral presentation (general)  

    Venue:京都   Country:Japan  

  • 局所状態密度の高速演算によるDNA・有機高分子材料の効率的機能設計

    折本 裕一、Gu Feng Long、青木 百合子

    第56回高分子学会年次大会  2007.5 

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    Presentation type:Oral presentation (general)  

    Venue:京都   Country:Japan  

  • 高分子の超効率的電子状態計算法-Elongation 法-の開発

    青木 百合子、大西 真一、折本 裕一、Gu Feng Long

    第56回高分子学会年次大会  2007.5 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:京都   Country:Japan  

  • Investigating UV/visible absorption intensities: joint experimental-theoretical study on cyanine dyes

    M. Miura, B. Champagne, Y. Aoki

    2007.7 

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    Presentation type:Oral presentation (general)  

    Country:Japan  

  • NLO material design of organic crystals by Elongation method International conference

    Y. Aoki, S. Ohnishi, and F. L. Gu

    2007.9 

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    Presentation type:Oral presentation (general)  

    Country:Russian Federation  

  • Band structure built from oligomer calculations by the elongation method International conference

    A. Pomogaeva, F. L. Gu, B. Kirtman, and Y. Aoki

    2007.9 

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    Presentation type:Oral presentation (general)  

    Country:Russian Federation  

  • Probabilities of photoprocesses in substituted anthracenes and pyrans in gas phase or included among oligomers International conference

    V. Pomogaev, F. L. Gu, and Y. Aoki

    2007.9 

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    Presentation type:Oral presentation (general)  

    Country:Russian Federation  

  • 大規模系の超分極率計算-ブロックポリマー、結晶への応用

    大西 真一、折本裕一、Gu FengLong、青木 百合子

    第1回分子科学討論会2007  2007.9 

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    Presentation type:Oral presentation (general)  

    Venue:仙台   Country:Japan  

  • 時間依存密度汎関数法を用いたシアニン色素の定量的解析

    三浦 雅典、Benoît CHAMPAGNE、青木 百合子

    第1回分子科学討論会2007  2007.9 

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    Presentation type:Oral presentation (general)  

    Venue:仙台   Country:Japan  

  • 有限系電子状態からのab initioエネルギーバンドの構築と有機導体設計への応用

    Pomogaeva Anna、Gu FengLong、Kirtman Bernard、青木 百合子

    第1回分子科学討論会2007  2007.9 

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    Presentation type:Oral presentation (general)  

    Venue:仙台   Country:Japan  

  • π共役系高分子の末端制御によるNLO 材料設計

    井手 健太、折本 裕一、青木 百合子

    第1回分子科学討論会2007  2007.9 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:仙台   Country:Japan  

  • Elongation法による巨大系の計算-DNAの導電性解析

    青木 百合子、折本 裕一、Gu FengLong

    第1回分子科学討論会2007  2007.9 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:仙台   Country:Japan  

  • Si(111)上のアルカリ土類金属吸着と表面再構成に関する電子状態の研究

    金城 政信、三浦 雅典、折本 裕一、青木 百合子

    第1回分子科学討論会2007  2007.9 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:仙台   Country:Japan  

  • 有機強磁性体の設計指針の提案と高精度Ab initio 計算による検証

    鬼塚 翔平、折本 裕一、青木 百合子

    第1回分子科学討論会2007  2007.9 

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    Language:Japanese   Presentation type:Oral presentation (general)  

    Venue:仙台   Country:Japan  

  • Large-scale computation by Elongation method and its application to NLO material design Invited International conference

    Y. Aoki

    2007.9 

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    Presentation type:Oral presentation (general)  

    Country:Greece  

  • Band Structure of Polymer Extracted from Oligomer Calculations International conference

    A. Pomogaeva, F. L. Gu, B. Kirtman, and Y. Aoki

    2007.9 

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    Presentation type:Oral presentation (general)  

    Country:Greece  

  • NLO material design of organic crystals by Elongation method International conference

    Y. Aoki, S. Ohnishi, and F. L. Gu

    2007.9 

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    Presentation type:Oral presentation (general)  

    Country:Greece  

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MISC

  • 機能性材料・創薬設計のための超効率的計算科学ソフトの開発

    青木 百合子

    化学工業   2016.2

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    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

  • Elongation法による巨大系の効率的電子状態・構造シミュレーション

    青木 百合子

    日本シミュレーション学会   2013.6

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    Language:Japanese  

  • 大規模系への超高精度O(N)演算法とナノ・バイオ材料設計, マルチスケール・マルチフィジックス現象の統合シミュレーション

    青木 百合子

    科学技術振興機構   2012.3

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    Language:Japanese   Publishing type:Internal/External technical report, pre-print, etc.  

  • CREST「マルチスケール・マルチフィジックス現象の統合シミュレーション」

    研究領域平成23年度公開シンポジウム報告書   2011.11

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    Language:English   Publishing type:Internal/External technical report, pre-print, etc.  

  • A Festschrift in honor of Akira Imamura’s 77th birthday, his recent retirement, and his many contributions to theoretical chemistry

    2011.9

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    Language:English   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

  • CREST「マルチスケール・マルチフィジックス現象の統合シミュレーション」

    研究領域平成22年度公開シンポジウム報告書   2010.11

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    Publishing type:Internal/External technical report, pre-print, etc.  

  • A Festschrift in honor of Sándor Suhai’s 65th birthday

    2010.3

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    Language:English   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

  • CREST「マルチスケール・マルチフィジックス現象の統合シミュレーション」

    研究領域平成21年度公開シンポジウム報告書   2009.11

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    Publishing type:Internal/External technical report, pre-print, etc.  

  • CREST「マルチスケール・マルチフィジックス現象の統合シミュレーション」

    研究領域平成20年度公開シンポジウム報告書   2008.11

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    Publishing type:Internal/External technical report, pre-print, etc.  

  • 高精度非線形光学材料理論設計法の開発

    青木

    未来材料   2008.10

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    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

  • CREST「マルチスケール・マルチフィジックス現象の統合シミュレーション」

    研究領域平成19年度公開シンポジウム報告書   2007.11

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  • 高分子にみられる協同現象的構造転移反応に対するミクロな立場からの解析

    折本、青木

    高分子刊行会、高分子加工   2004.10

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    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

  • 水素結合型アンモニアワイヤーに沿ったプロトン移動

    青木

    高分子学会、高分子   2004.7

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    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

  • DNAの電気伝導性における対イオンの役割

    青木

    高分子学会、高分子   2003.5

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  • 超効率的高分子物性機能計算システムの開発

    青木

    化学工業社、化学工業   2003.4

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  • ポリシラン誘導体のプロトン化による協同的構造変化への量子化学的アプローチ

    青木、折本

    ケイ素化学協会誌   2002.11

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  • 解析的分子軌道法による高導電性分子結晶の設計 -ab initio MO法に基づくアプローチ-

    多田、青木

    高分子刊行会、高分子加工   2002.4

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  • 高分子・結晶におけるパイエルス不安定性 -有機伝導体の設計に向けて-

    青木、多田

    高分子刊行会、高分子加工   1999.12

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    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

  • 巨大非周期系の電子状態のElongation法による計算

    今村、青木

    1999.1

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    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

  • 高分子鎖間相互作用と高分子の構造・物性- パイエルス不安定性と関連して -

    青木、今村

    高分子刊行会、高分子加工   1995.7

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    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

  • 結晶軌道の位相から導電性高分子を分子設計できるか

    今村、青木

    高分子刊行会、高分子加工   1992.12

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    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

  • 密度汎関数分子動力学法によるシリコンの熱膨張率の計算

    青木

    化学と工業   1992.3

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    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

  • 高分子の理論的取り扱い 最近の進歩-分子動力学法と分子軌道法

    今村、青木

    化学   1992.1

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    Language:Japanese   Publishing type:Article, review, commentary, editorial, etc. (scientific journal)  

  • 一次元高分子のバンド構造の解析

    今村、青木

    化学   1987.1

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Works

  • 超効率超高精度3D-ELG法プログラムの開発

    青木百合子

    2013.4

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    大規模分子系、複雑系高分子、固体等の三次元系に対して、量子化学的な手法により、超高精度かつ高速な電子状態計算法を開発したElongation法をプログラム化したものである。本研究課題では、一次元系を超えるあらゆる系に使用できるよう一般化を目指し、その結果、二次元や三次元系に対しても適用可能となるよう手法を拡張した。計算方法の確立とプログラミング、高分子からみ合い系への応用を行った。また、従来法では系が大きくなると取り扱い困難となる非局在化系に対しても、高精度で電子状態を得る手法をELG法に導入することにより演算可能とした。さらに、本計算方法は、高分子や固体のもつ様々な物性(導電性、強磁性、非線形光学特性など)を抽出するための物性計算手法を組み込むことにより、材料の機能設計に向けた実用化を試みた。

  • グラフィックインターフェースELGViewerの構築

    青木百合子

    2013.2

  • 超効率的量子化学計算のためのElongation法

    青木百合子

    2006.4

  • 有機化合物の軌道間相互作用解析のためのThrough Space/Bond法

    青木百合子、折本裕一、今村詮

    1998.1

Industrial property rights

Patent   Number of applications: 11   Number of registrations: 9
Utility model   Number of applications: 0   Number of registrations: 0
Design   Number of applications: 0   Number of registrations: 0
Trademark   Number of applications: 0   Number of registrations: 0

Professional Memberships

  • 日本化学会

  • 高分子学会

  • 高分子計算機科学研究会

Committee Memberships

  • Organizer   Domestic

    2023.3 - 2025.2   

  • 日本化学会九州支部   日本化学会九州支部幹事   Domestic

    2023.3 - 2025.2   

  • Organizer   Domestic

    2010.3 - 2011.2   

  • 日本化学会九州支部   日本化学会九州支部幹事   Domestic

    2010.3 - 2011.2   

  • Steering committee member   Domestic

    2004.3 - 2009.3   

  • 高分子学会高分子計算機科学研究会   副委員長   Domestic

    2004.3 - 2009.3   

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Academic Activities

  • Local Committee

    TACC2023  ( Japan ) 2023.9

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    Type:Competition, symposium, etc. 

    Number of participants:500

  • Screening of academic papers

    Role(s): Peer review

    2023

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:1

  • 文部科学省 科学研究費委員会 基盤研究(S) 評価委員

    Role(s): Review, evaluation

    日本学術振興会  2022.4 - 2023.3

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    Type:Scientific advice/Review 

  • ERATO-PM

    Role(s): Review, evaluation

    2022.4 - 2023.3

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    Type:Scientific advice/Review 

  • Screening of academic papers

    Role(s): Peer review

    2022

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:2

  • Screening of academic papers

    Role(s): Peer review

    2021

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:2

  • シンポジウム世話人 International contribution

    2020.12

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    Type:Competition, symposium, etc. 

  • 文部科学省 科学研究費委員会 基盤研究(A) 合議審査委員

    Role(s): Review, evaluation

    日本学術振興会  2020.12 - 2021.11

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    Type:Scientific advice/Review 

  • JST-さきがけ領域 総括の事後評価委員

    Role(s): Review, evaluation

    科学技術振興機構  2020.10 - 2021.3

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    Type:Scientific advice/Review 

  • Screening of academic papers

    Role(s): Peer review

    2020

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:3

  • 文部科学省 科学研究費委員会 基盤研究(A) 合議審査委員

    Role(s): Review, evaluation

    日本学術振興会  2019.12 - 2020.11

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    Type:Scientific advice/Review 

  • Screening of academic papers

    Role(s): Peer review

    2019

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:2

  • 文部科学省 科学研究費委員会 基盤研究(A) 合議審査委員

    Role(s): Review, evaluation

    日本学術振興会  2018.12 - 2019.11

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    Type:Scientific advice/Review 

  • JST-CREST「数理モデリング」領域 総括の中間評価委員

    Role(s): Review, evaluation

    科学技術振興機構  2018.11 - 2019.3

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    Type:Scientific advice/Review 

  • シンポジウム世話人

    化学反応経路探索の ニューフロンティア2018  ( 九州大学(春日市) ) 2018.9

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    Type:Competition, symposium, etc. 

    Number of participants:100

  • Screening of academic papers

    Role(s): Peer review

    2018

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    Type:Peer review 

    Number of peer-reviewed articles in foreign language journals:1

  • 文部科学省 科学研究費委員会 専門委員

    Role(s): Review, evaluation

    日本学術振興会  2015.12 - 2016.11

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    Type:Scientific advice/Review 

  • 文部科学省 科学研究費委員会 専門委員

    Role(s): Review, evaluation

    日本学術振興会  2014.12 - 2015.11

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    Type:Scientific advice/Review 

  • 座長(Chairmanship) International contribution

    2011.10

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    Type:Competition, symposium, etc. 

  • 座長(Chairmanship) International contribution

    2010.10 - 2009.10

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    Type:Competition, symposium, etc. 

  • 座長(Chairmanship) International contribution

    2009.9 - 2009.10

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    Type:Competition, symposium, etc. 

  • 座長(Chairmanship)

    第3回分子科学討論会2009名古屋  ( 名古屋大学東山キャンパス ) 2009.9

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    Type:Competition, symposium, etc. 

  • 文部科学省 科学研究費委員会 国際事業委員

    Role(s): Review, evaluation

    日本学術振興会  2009.8 - 2011.7

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    Type:Scientific advice/Review 

  • 文部科学省 科学研究費委員会 審査会専門委員

    Role(s): Review, evaluation

    日本学術振興会  2009.8 - 2011.7

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    Type:Scientific advice/Review 

  • PCメンバー International contribution

    2009.4

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    Type:Competition, symposium, etc. 

    Number of participants:477

  • 講習会世話人

    第13回高分子計算機科学研究会講座  ( 東京 ) 2009.3

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    Type:Competition, symposium, etc. 

    Number of participants:90

  • 学会世話人

    第2回分子科学討論会2008  ( 福岡 ) 2008.9

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    Type:Competition, symposium, etc. 

    Number of participants:1,000

  • シンポジウム世話人

    第12回高分子計算機科学研究会講座  ( 東京 ) 2007.11

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    Type:Competition, symposium, etc. 

  • 座長(Chairmanship)

    第12回高分子計算機科学研究会講座  ( 東京工業大学百年記念館フェライト会議室 ) 2007.11

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    Type:Competition, symposium, etc. 

  • 座長(Chairmanship)

    第1回分子科学討論会2007[伝導性・磁性物質]  ( 仙台(東北大学川内北キャンパス) ) 2007.9

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    Type:Competition, symposium, etc. 

  • 座長(Chairmanship) International contribution

    2007.9

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    Type:Competition, symposium, etc. 

  • 座長(Chairmanship)

    第56回高分子学会年次大会[高分子構造・高分子物理(表面・界面・薄膜)]  ( 京都(国立京都国際会館) ) 2007.5

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    Type:Competition, symposium, etc. 

  • シンポジウム世話人

    2006年度高分子ナノテクノロジー研究会・高分子計算機科学研究会合同討論会  ( 東京 ) 2006.12

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    Type:Competition, symposium, etc. 

  • 座長(Chairmanship)

    高分子ナノテクノロジー研究会・高分子計算機科学研究会 合同討論会  2006.12

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    Type:Competition, symposium, etc. 

  • 文部科学省 科学研究費委員会 専門委員

    Role(s): Review, evaluation

    日本学術振興会  2006.1 - 2007.12

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    Type:Scientific advice/Review 

  • 座長(Chairmanship)

    第54回高分子学会年次大会  ( 横浜(パシフィコ横浜) ) 2005.5

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    Type:Competition, symposium, etc. 

  • 座長(Chairmanship)

    第9回理論化学討論会  ( 京都(京都大学) ) 2005.5

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    Type:Competition, symposium, etc. 

  • シンポジウム世話人

    第9回高分子計算機科学研究会講座 主題=凝集系への計算科学アプローチ  ( 東京 ) 2004.11

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  • 座長(Chairmanship)

    第9回高分子計算機科学研究会講座  ( 東京(東京工業大学) ) 2004.11

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    Type:Competition, symposium, etc. 

  • シンポジウム世話人

    高分子討論会  ( 札幌 ) 2004.9

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    Type:Competition, symposium, etc. 

  • 座長(Chairmanship)

    分子構造総合討論会2004  ( 広島(広島国際会議場) ) 2004.9

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    Type:Competition, symposium, etc. 

  • 座長(Chairmanship)

    第53回高分子討論会  ( 札幌(北海道大学) ) 2004.9

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Other

  • なし

Research Projects

  • DNA光損傷修復解明に資するO(N)量子機械学習計算法の開発と応用

    2023 - 2026

    日本学術振興会  特別研究員

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    Grant type:Joint research

  • PCR新技術に資する超高速量子化学機械学習法の開発と遺伝子変異解析への応用

    2022 - 2023

    日本学術振興会  特別研究員

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    Grant type:Joint research

  • 【SBIR】大学発新産業創出プログラム プロジェクト推進型 SBIR フェーズ1支援

    2021.11 - 2022.3

    科学技術振興機構 

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    Authorship:Principal investigator 

    古典&量子コンピュータに相補的な高精度オーダーN量子化学計算法を発展させる。Elongation(ELG)法という技術シーズを一般化し、複雑系の機能抽出のための解析法、機械学習と組み合わせて高度化する。将来期待される量子コンピュータ計算に向けて、ELG法による領域局在化波動関数を基底とした電子配置の選択的活性空間相互作用を取り入れ、大規模系用の局所空間展開法の基盤構築を目指す。

  • 「複雑系のための機能設計オーダーN一般化量子ML計算法」

    2021

    大学発ベンチャー創出推進のための事業 (文部科学省)

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    Authorship:Principal investigator  Grant type:Contract research

  • 機能性高分子材料設計のためのミクロ~メソ・マルチスケール量子シミュレータの開発 研究課題

    2020.4 - 2023.3

    日本学術振興会 

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    Authorship:Principal investigator 

    計算科学分野におけるシミュレーションは、量子化学的扱いによるミクロな電子状態と、定性的なマクロ物性を狙う粗視化動力学などが、別世界で展開されている。しかしそれらをつなぐマルチスケールな汎用計算手法は世界的にも存在しない。申請者らが開発してきた超効率的かつ超高精度Elongation法の理論や技術を高度化し、分子動力学法や粗視化モデルと連成することによりメソスケールに拡張する。さらにElongation法により効率的に算出できる多くのデータを活用したニューラルネットワーク(NN)法を実行するELG-NN法を構築し、汎用性の高い高分子物性予測のためのマルチスケール量子シミュレータを構築する。

  • 技術指導

    2020.4 - 2020.10

    受託研究

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    Authorship:Principal investigator  Grant type:Other funds from industry-academia collaboration

  • キラル分子を光学活性体として得る革新的手法DYASINの開発

    Grant number:20H05677  2020 - 2024

    日本学術振興会  科学研究費助成事業  基盤研究(S)

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    Authorship:Coinvestigator(s)  Grant type:Scientific research funding

  • 機能性高分子材料設計のためのミクロ~メソ・マルチスケール量子シミュレータの開発

    Grant number:20H00588  2020 - 2022

    日本学術振興会  科学研究費助成事業  基盤研究(A)

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 技術指導

    2019.4 - 2020.3

    受託研究

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    Authorship:Principal investigator  Grant type:Other funds from industry-academia collaboration

  • 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

    2019年度大学発ベンチャー事業シーズ教育支援プログラム(第Ⅲ期九大ギャップファンド)

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    Authorship:Principal investigator  Grant type:On-campus funds, funds, etc.

  • 高分子重合反応の効率的遷移状態制御のためのELG-RP-TS法の開発

    2016.7 - 2020.3

    日本学術振興会 

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    Authorship:Principal investigator 

    当研究室では巨大系の効率的計算のためのElongation法を開発してきた。この中のルーチンの一つとして超効率的ポテンシャルエネルギー面構築法の開発として、小分子に対する領域局在化軌道に基づく分子動力学法および局所振動解析法の構築を、巨大生体分子の効率的構造最適化の検証と合わせて行なっている。これに、Elongation-MD法を適用し、さらにグローバルな最適構造を得ることを試みている。一方、Elongation-NEB法を発展させ、高分子における局所的な遷移状態を効率的に得る手法について検討を重ねている。

  • 高分子重合反応の効率的遷移状態制御のためのELG-RP-TS法の開発

    Grant number:16KT0059  2016 - 2019

    日本学術振興会  科学研究費助成事業  基盤研究(B)

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 組織対応型連携の効率的な実施のための技術課題研究および実施中の個別事業であって本契約以外のものの個別事業支援

    2013.4 - 2014.3

    共同研究

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    Authorship:Coinvestigator(s)  Grant type:Other funds from industry-academia collaboration

  • 生体反応機構および協同現象解明のための大規模系局所振動解析の開発

    Grant number:03331  2013 - 2015

    日本学術振興会  科学研究費助成事業  特別研究員奨励費

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • DNA複製機構解析のためのモンテカルロElongation最適化ハイブリッド法

    Grant number:03028  2013 - 2014

    日本学術振興会  科学研究費助成事業  特別研究員奨励費

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 「ナノ・バイオ機能解明のための超効率的量子化学演算システム」

    2013

    科学技術振興機構 A-STEP平成25年度第一回公募【FS】探索タイプ

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    Authorship:Principal investigator  Grant type:Contract research

  • 超高精度電子状態計算法-3D-Elongation法-の実用化試作

    2013

    九州大学教育研究プログラム・研究拠点形成プロジェクト(P&P)

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    Authorship:Principal investigator  Grant type:On-campus funds, funds, etc.

  • 「元素戦略を基軸とする物質・材料の革新的機能の創出 相対論的電子論が拓く革新的機能材料設計」

    2012 - 2018

    戦略的創造研究推進事業 (文部科学省)

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    Authorship:Coinvestigator(s)  Grant type:Contract research

  • 分子軌道計算を用いた新規有機半導体・導体材料設計に関する研究

    2011.4 - 2012.3

    共同研究

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    Authorship:Principal investigator  Grant type:Other funds from industry-academia collaboration

  • DNAの協同的分子認識機構解明のための電子相関効果を導入した量子化学解析法と応用

    Grant number:23245005  2011 - 2015

    日本学術振興会  科学研究費助成事業  基盤研究(A)

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 分子軌道計算を用いた新規有機半導体・導体材料設計に関する研究

    2010.4 - 2011.3

    共同研究

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    Authorship:Principal investigator  Grant type:Other funds from industry-academia collaboration

  • 分子軌道計算を用いた新規エレクトロミック材料設計に関する研究

    2009.4 - 2010.3

    共同研究

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    Authorship:Principal investigator  Grant type:Other funds from industry-academia collaboration

  • タンパク質内電子伝達とプロトンポンプ機構解明のための超高精度電子状態動力学法

    Grant number:21655007  2009 - 2011

    科学研究費助成事業  挑戦的萌芽研究

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • フラーレン・ナノチューブ系ナノワイヤデバイスの超効率的理論設計法とその応用

    Grant number:2109239  2009 - 2011

    日本学術振興会  科学研究費助成事業  特別研究員奨励費

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 分子軌道計算を用いた新規エレクトロミック材料設計に関する研究

    2008.4 - 2009.3

    共同研究

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    Authorship:Principal investigator  Grant type:Other funds from industry-academia collaboration

  • 高精度バイオフォトニクスポリマー理論設計法の開発

    2008

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    Grant type:Donation

  • 分子軌道計算を用いた新規エレクトロミック材料設計に関する研究

    2007.12 - 2008.3

    個人研究

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    Authorship:Principal investigator  Grant type:Other funds from industry-academia collaboration

  • 大規模系への超高精度O(N)演算法とナノ・バイオ材料設計

    2007.11 - 2013.3

    科学技術振興機構・戦略的創造研究推進事業・CREST(日本) 

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    Authorship:Principal investigator 

    理論計算によるミクロな視点からの材料設計を実現するため、大規模系に対する電子相関効果を含めた超高精度電子状態計算法を開発し、ナノ~マイクロサイズに対する物理量を様々な外場のもとで高速演算を実行するための基礎方法論とプログラムを構築する。一方、大規模PCクラスタ上での動作環境を整備し、次世代スーパーコンピュータに実装可能なものとすることで、次世代機能性材料の分子設計統合システムの確立を目指す。

  • マルチスケール・マルチフィジックス現象の統合シミュレーション「大規模系への超高精度O(N)演算法とナノ・バイオ材料設計」

    2007 - 2012

    戦略的創造研究推進事業 (文部科学省)

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    Authorship:Principal investigator  Grant type:Contract research

  • DNAシーケンスと導電性の関係の理論化学的研究

    Grant number:19350012  2007 - 2010

    日本学術振興会  科学研究費助成事業  基盤研究(B)

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 擬一次元混合原子価金属錯体の有機無機複合化による新規機能性発現の理論的研究

    Grant number:1907340  2007 - 2009

    日本学術振興会  科学研究費助成事業  特別研究員奨励費

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 大規模系の非線形光学材料設計のための時間依存Hartree-Fockアプローチ

    Grant number:1807051  2007 - 2008

    日本学術振興会  科学研究費助成事業  特別研究員奨励費

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • Large-scale computation by Elongation method and its application to NLO material design

    2007

    Japan Society for the Promotion of Science  International Academic Society Dispatch Program

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    Authorship:Principal investigator  Grant type:Joint research

  • 高精度バイオフォトニクスポリマー理論設計法の開発

    2007

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    Grant type:Donation

  • Elongation法の大規模化および並列化のための調査

    2006.10 - 2007.3

    科学技術振興機構・戦略的創造研究推進事業・特定課題調査(日本) 

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    Authorship:Principal investigator 

    並列化Elongation法を大規模系に適用し、次世代スーパーコンピュータ上での利用を目指して、プログラムの並列化効率を種々の演算環境のもとで検証する。

  • 分子性固体の光物性予測のためのオーダーN量子分子動力学法の開発

    Grant number:18・06065  2006 - 2008

    日本学術振興会  科学研究費助成事業  特別研究員奨励費

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 超効率的超分極率計算方法の開発と周期性および非周期性巨大ナノ系への応用

    Grant number:1806340  2006 - 2008

    日本学術振興会  科学研究費助成事業  特別研究員奨励費

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • Elongation法の大規模化および並列化のための調査

    2006

    戦略的創造研究推進事業 (文部科学省)

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    Authorship:Principal investigator  Grant type:Contract research

  • ナノ系の化学反応性と電子構造に関する量子化学的方法論の開発と応用

    Grant number:16・04812  2004 - 2006

    日本学術振興会  科学研究費助成事業  特別研究員奨励費

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 溶液中タンパク質におけるthrough−bond電子移動経路の定量的評価方法の構築

    Grant number:16655009  2004 - 2006

    科学研究費助成事業  萌芽研究

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 超効率的高分子物性機能計算システムの開発

    2002.11 - 2006.3

    科学技術振興機構・戦略的創造研究推進事業(日本) さきがけ(ポスドク参加型) 

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    Authorship:Principal investigator 

    量子化学計算は、小さい分子に対して有効ではあるものの、生体高分子等巨大系に適用することは困難です。本研究は、効率的な電子状態計算が可能なElongation法を提案し、量子化学的機能・物性解析方法と組み合わせることにより、機能性高分子の分子設計統合システムの構築と、その関連ソフトウエアを開発するものです。本方法は、原子数に正比例した計算時間で高速計算ができるオーダー(N)法で、計算精度は従来の方法との全エネルギーにおける誤差が10^-8^a.u./atomを達成しています。本ソフトウエアは機能性高分子等の分子設計の助けとなり、材料開発の大幅なコスト削減が期待できます。

  • 蛋白質・核酸の電子状態並列合成法と構造機能解析システムの開発

    Grant number:14340185  2002 - 2005

    日本学術振興会  科学研究費助成事業  基盤研究(B)

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    Authorship:Principal investigator  Grant type:Scientific research funding

  • 超効率的高分子物性機能計算システムの開発

    2002 - 2005

    戦略的創造研究推進事業 (文部科学省)

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    Authorship:Principal investigator  Grant type:Contract research

  • 機能性材料設計のための量子化学的研究

    1999.4 - 2000.3

    個人研究

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    Authorship:Principal investigator  Grant type:Other funds from industry-academia collaboration

  • 機能性高分子設計のための理論的重合法プログラム

    1999

    科学技術振興機構 計算科学技術活用型特定研究開発推進事業 (短期集中型)

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    Authorship:Principal investigator  Grant type:Contract research

  • 機能性材料設計のための量子化学的研究

    1998.4 - 1999.3

    個人研究

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    Authorship:Principal investigator  Grant type:Other funds from industry-academia collaboration

  • 強磁性高分子設計のための理論的重合法プログラムの開発とその応用

    1998.4 - 1999.3

    個人研究

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    Authorship:Principal investigator  Grant type:Other funds from industry-academia collaboration

  • 有機強磁性高分子設計のための電子状態重合法の開発

    1997.4 - 1998.3

    個人研究

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    Authorship:Principal investigator  Grant type:Other funds from industry-academia collaboration

  • 第2回理論物理化学国際会議

    1995.5

    個人研究

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    Authorship:Principal investigator  Grant type:Other funds from industry-academia collaboration

  • ランダム高分子の理論的重合法の密度汎関数理論への応用

    1994.4 - 1995.4

    個人研究

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    Authorship:Principal investigator  Grant type:Other funds from industry-academia collaboration

▼display all

Class subject

  • 分子物理学

    2024.12 - 2025.2   Winter quarter

  • 材料情報学特論IIIi

    2024.10 - 2024.12   Fall quarter

  • 総合理工学博士論文演習

    2024.4 - 2025.3   Full year

  • 総合理工学特別講究第一

    2024.4 - 2025.3   Full year

  • 量子化学

    2024.4 - 2024.6   Spring quarter

  • 分子物理学

    2023.12 - 2024.2   Winter quarter

  • 総合理工学修士演習

    2023.4 - 2024.3   Full year

  • 総合理工学特別講究第一

    2023.4 - 2024.3   Full year

  • 総合理工学博士論文演習

    2023.4 - 2024.3   Full year

  • 総合理工学修士実験

    2023.4 - 2024.3   Full year

  • 基礎化学結合論Ⅰ

    2023.4 - 2023.6   Spring quarter

  • 量子化学

    2023.4 - 2023.6   Spring quarter

  • 分子物理学

    2022.12 - 2023.2   Winter quarter

  • 材料情報学特論Ⅲi

    2022.10 - 2022.12   Fall quarter

  • 総合理工学修士演習

    2022.4 - 2023.3   Full year

  • 物質理工学修士実験第一

    2022.4 - 2023.3   Full year

  • 総合理工学博士論文演習

    2022.4 - 2023.3   Full year

  • 物質理工学修士演習第一

    2022.4 - 2023.3   Full year

  • 総合理工学特別講究第一

    2022.4 - 2023.3   Full year

  • 総合理工学修士実験

    2022.4 - 2023.3   Full year

  • 量子化学

    2022.4 - 2022.6   Spring quarter

  • 分子物理学

    2021.12 - 2022.2   Winter quarter

  • 総合理工学特別講究第一

    2021.4 - 2022.3   Full year

  • 総合理工学博士論文演習

    2021.4 - 2022.3   Full year

  • 物質理工学修士演習第一

    2021.4 - 2022.3   Full year

  • 物質理工学修士実験第一

    2021.4 - 2022.3   Full year

  • 量子化学

    2021.4 - 2021.6   Spring quarter

  • 分子物理学

    2020.10 - 2021.3   Second semester

  • 物質理工学修士演習第一

    2020.4 - 2021.3   Full year

  • 物質理工学修士実験第一

    2020.4 - 2021.3   Full year

  • 基礎化学結合論

    2020.4 - 2020.9   First semester

  • 量子化学

    2020.4 - 2020.6   Spring quarter

  • 分子物理学

    2019.10 - 2020.3   Second semester

  • 物質理工学修士実験第一

    2019.4 - 2020.3   Full year

  • 物質理工学修士演習第一

    2019.4 - 2020.3   Full year

  • Basic Physical Chemistry Ⅲ

    2019.4 - 2019.6   Spring quarter

  • 量子化学

    2019.4 - 2019.6   Spring quarter

  • 分子物理学

    2018.10 - 2019.3   Second semester

  • 物質理工学修士実験第一

    2018.4 - 2019.3   Full year

  • 物質理工学修士実験第一

    2018.4 - 2019.3   Full year

  • 物質理工学修士演習第一

    2018.4 - 2019.3   Full year

  • 量子化学

    2018.4 - 2018.6   Spring quarter

  • Basic Physical Chemistry ⅤI

    2017.10 - 2018.3   Second semester

  • 理論物質学

    2017.10 - 2018.3   Second semester

  • 理論物質学

    2017.10 - 2018.3   Second semester

  • 物質理工学修士実験第一

    2017.4 - 2018.3   Full year

  • 物質理工学修士演習第一

    2017.4 - 2018.3   Full year

  • 基礎化学結合論

    2017.4 - 2017.9   First semester

  • 量子化学基礎

    2017.4 - 2017.9   First semester

  • 量子化学

    2017.4 - 2017.6   Spring quarter

  • 分子物理学

    2016.10 - 2017.3   Second semester

  • 物質理工学修士演習第一

    2016.4 - 2017.3   Full year

  • 物質理工学修士実験第一

    2016.4 - 2017.3   Full year

  • 量子化学

    2016.4 - 2016.9   First semester

  • 量子化学基礎

    2016.4 - 2016.9   First semester

  • 理論物質学

    2015.10 - 2016.3   Second semester

  • 物質理工学修士演習第一

    2015.4 - 2016.3   Full year

  • 物質理工学修士実験第一

    2015.4 - 2016.3   Full year

  • 量子化学基礎

    2015.4 - 2015.9   First semester

  • 量子化学

    2015.4 - 2015.9   First semester

  • 理論物質学

    2014.10 - 2015.3   Second semester

  • 物質理工学修士実験第一

    2014.4 - 2015.3   Full year

  • 物質理工学修士演習第一

    2014.4 - 2015.3   Full year

  • 基礎化学結合論

    2014.4 - 2014.9   First semester

  • 量子化学

    2014.4 - 2014.9   First semester

  • 量子化学基礎

    2014.4 - 2014.9   First semester

  • 理論物質学

    2013.10 - 2014.3   Second semester

  • 物質理工学修士実験第一

    2013.4 - 2014.3   Full year

  • 物質理工学修士演習第一

    2013.4 - 2014.3   Full year

  • 量子化学基礎

    2013.4 - 2013.9   First semester

  • 量子化学

    2013.4 - 2013.9   First semester

  • 理論物質学

    2012.10 - 2013.3   Second semester

  • 物質理工学修士演習第一

    2012.4 - 2013.3   Full year

  • 物質理工学修士実験第一

    2012.4 - 2013.3   Full year

  • 量子化学基礎

    2012.4 - 2012.9   First semester

  • 量子化学

    2012.4 - 2012.9   First semester

  • 物質理工学修士演習第一

    2011.4 - 2012.3   Full year

  • 物質理工学修士実験第一

    2011.4 - 2012.3   Full year

  • 量子化学基礎

    2010.10 - 2011.3   Second semester

  • 物質理工学修士演習第一

    2010.4 - 2011.3   Full year

  • 物質理工学修士実験第一

    2010.4 - 2011.3   Full year

  • 量子化学基礎

    2009.10 - 2010.3   Second semester

  • 理論物質学

    2009.10 - 2010.3   Second semester

  • 物質理工学修士演習第一

    2009.4 - 2010.3   Full year

  • 物質理工学修士実験第一

    2009.4 - 2010.3   Full year

  • 量子化学基礎

    2008.10 - 2009.3   Second semester

  • 物質理工学修士演習第一

    2008.4 - 2009.3   Full year

  • 物質理工学修士実験第一

    2008.4 - 2009.3   Full year

  • 量子化学基礎

    2007.10 - 2008.3   Second semester

  • 理論物質学

    2007.10 - 2008.3   Second semester

  • 物質理工学修士演習第一

    2007.4 - 2008.3   Full year

  • 物質理工学修士実験第一

    2007.4 - 2008.3   Full year

  • 量子化学基礎

    2006.10 - 2007.3   Second semester

  • 理論物質学

    2006.10 - 2007.3   Second semester

  • 理論物質学特別講究

    2006.4 - 2007.3   Full year

  • 物質理工学修士実験第一

    2006.4 - 2007.3   Full year

  • 物質理工学修士演習第一

    2006.4 - 2007.3   Full year

  • 量子化学基礎

    2005.10 - 2006.3   Second semester

  • 理論物質学特別講究

    2005.4 - 2006.3   Full year

  • 量子物性論

    2005.4 - 2005.9   First semester

  • Chemical bonds at surfaces and in solids

    2004.10 - 2005.3   Second semester

  • 量子化学基礎

    2004.10 - 2005.3   Second semester

  • 理論物質学

    2004.10 - 2005.3   Second semester

  • 理論物質学特別講究

    2004.4 - 2005.3   Full year

  • 量子物性論

    2004.4 - 2004.9   First semester

▼display all

FD Participation

  • 2004.4   Role:Participation   Title:全学FD

    Organizer:University-wide

Visiting, concurrent, or part-time lecturers at other universities, institutions, etc.

  • 2024  スウィンバーン工科大学(オーストラリア)  Classification:Intensive course  Domestic/International Classification:Overseas 

    Semester, Day Time or Duration:2024年2月29日

  • 2024  華南師範大学  Classification:Affiliate faculty  Domestic/International Classification:Overseas 

    Semester, Day Time or Duration:2024年3月6日~11日

  • 2021  HPCサマースクール(トロント)  Classification:Intensive course  Domestic/International Classification:Overseas 

  • 2019  華南師範大学  Classification:Affiliate faculty  Domestic/International Classification:Overseas 

    Semester, Day Time or Duration:2019年10月8日~12日

  • 2019  スウィンバーン工科大学(オーストラリア)  Classification:Intensive course  Domestic/International Classification:Overseas 

    Semester, Day Time or Duration:2019年10月7日~8日

  • 2016  HPCサマースクール(スロベニア)  Classification:Intensive course  Domestic/International Classification:Overseas 

    Semester, Day Time or Duration:2016年6月26日~2016年7月1日

  • 2014  自然科学研究機構 分子科学研究所  Classification:Intensive course  Domestic/International Classification:Japan 

    Semester, Day Time or Duration:2014年12月15日, 16日

  • 2014  華南師範大学  Classification:Affiliate faculty  Domestic/International Classification:Overseas 

    Semester, Day Time or Duration:2009年11月1日~2025年3月31日

  • 2013  華南師範大学  Classification:Affiliate faculty  Domestic/International Classification:Overseas 

    Semester, Day Time or Duration:2009年11月1日~2014年3月31日

  • 2012  華南師範大学  Classification:Affiliate faculty  Domestic/International Classification:Overseas 

    Semester, Day Time or Duration:2012年4月1日~2013年3月31日

  • 2012  中国全国研究生暑期学校(理论化学)  Classification:Faculty conurrently holding another post  Domestic/International Classification:Overseas 

    Semester, Day Time or Duration:2012年7月29日~8月3日

  • 2012  華南師範大学  Classification:Affiliate faculty  Domestic/International Classification:Overseas 

    Semester, Day Time or Duration:2012年4月1日~2013年3月31日

  • 2011  華南師範大学  Classification:Affiliate faculty  Domestic/International Classification:Overseas 

    Semester, Day Time or Duration:2009年11月1日~

  • 2010  愛媛大学  Classification:Part-time lecturer  Domestic/International Classification:Japan 

    Semester, Day Time or Duration:2011年1月24日・25日

  • 2010  華南師範大学  Classification:Affiliate faculty  Domestic/International Classification:Overseas 

    Semester, Day Time or Duration:2010年4月1日~2011年3月31日

  • 2009  華南師範大学  Classification:Affiliate faculty  Domestic/International Classification:Overseas 

    Semester, Day Time or Duration:2009年11月1日~2010年3月31日

  • 2007  高知大学  Classification:Intensive course  Domestic/International Classification:Japan 

    Semester, Day Time or Duration:2008年2月7日~11日

  • 2005  科学技術振興機構  Classification:Part-time faculty  Domestic/International Classification:Japan 

  • 2004  科学技術振興機構  Classification:Part-time faculty  Domestic/International Classification:Japan 

  • 2003  科学技術振興機構  Classification:Part-time faculty  Domestic/International Classification:Japan 

  • 2002  科学技術振興機構  Classification:Part-time faculty  Domestic/International Classification:Japan 

▼display all

Participation in international educational events, etc.

  • 2021.7

    理化学研究所

    HPC国際サマースクール

      More details

    Venue:カナダ

    Number of participants:100

  • 2016.7

    理化学研究所

    HPC国際サマースクール

      More details

    Venue:スロベニア

    Number of participants:100

  • 2014.8

    華南師範大学

    量子化学国際サマースクール

      More details

    Venue:中国・広州

    Number of participants:300

Other educational activity and Special note

  • Coaching of Students' Association 

Outline of Social Contribution and International Cooperation activities

  • 学部間交流協定(華南師範大学および華中師範大学)に基づく国際連携

Social Activities

  • 住友ゴム工業株式会社への技術指導

    株式会社テオリーゼ  福岡市博多区  2024.4

     More details

    Audience: General, Scientific, Company, Civic organization, Governmental agency

    Type:Research consultation

  • 住友ゴム工業株式会社への技術指導

    株式会社テオリーゼ  福岡市博多区  2023.4

     More details

    Audience: General, Scientific, Company, Civic organization, Governmental agency

    Type:Research consultation

  • 住友ゴム工業株式会社への技術指導

    株式会社テオリーゼ  福岡市博多区  2022.4

     More details

    Audience: General, Scientific, Company, Civic organization, Governmental agency

    Type:Research consultation

  • 住友ゴム工業株式会社への技術指導

    株式会社テオリーゼ  福岡市博多区  2021.4

     More details

    Audience: General, Scientific, Company, Civic organization, Governmental agency

    Type:Research consultation

  • 研究成果活用型大学発ベンチャー企業設立

    株式会社テオリーゼ  福岡市博多区  2020.4

     More details

    Audience: General, Scientific, Company, Civic organization, Governmental agency

    Type:Other

  • 住友ゴム工業株式会社への技術指導

    住友ゴム工業株式会社  九州大学  2020.4

     More details

    Audience: General, Scientific, Company, Civic organization, Governmental agency

    Type:Research consultation

  • 九州大学ベンチャーエコシステム連絡会2019 年度第3回にて講演

    九州大学ベンチャーエコシステム連絡会  東京  2020.2

     More details

    Audience: General, Scientific, Company, Civic organization, Governmental agency

    Type:Lecture

  • 過去のJSTや科研費の成果物の実用化を目指して大学成果活用ベンチャー企業を設立し、社会連携を図ることを開始した。

    2020

     More details

    過去のJSTや科研費の成果物の実用化を目指して大学成果活用ベンチャー企業を設立し、社会連携を図ることを開始した。

  • 住友ゴム工業株式会社への技術指導

    住友ゴム工業株式会社  九州大学  2019.4

     More details

    Audience: General, Scientific, Company, Civic organization, Governmental agency

    Type:Research consultation

  • 豊中市男女共同参画推進すてっぷ中学生・高校生対象「のぞいてみよう科学の世界」

    とよなか男女共同参画推進センターすてっぷ  とよなかすてっぷ  2014.11

     More details

    Audience: General, Scientific, Company, Civic organization, Governmental agency

    Type:Lecture

  • 資料選定委員

    広島県立図書館  2003.4

     More details

    Audience: General, Scientific, Company, Civic organization, Governmental agency

    Type:Other

▼display all

Acceptance of Foreign Researchers, etc.

  • スウィーンバーン工科大学

    Acceptance period: 2024.5   (Period):Less than 2 weeks

    Nationality:Australia

  • 華南師範大学

    Acceptance period: 2024.1   (Period):2weeks to less than 1 month

    Nationality:Canada

  • 華南師範大学

    Acceptance period: 2023.8 - 2023.9   (Period):1 month or more

    Nationality:Canada

  • 華南師範大学

    Acceptance period: 2022.11 - 2022.12   (Period):1 month or more

    Nationality:Canada

  • 九州大学

    Acceptance period: 2021.4 - 2021.9  

    Nationality:China

  • 九州大学

    Acceptance period: 2020.10 - 2021.3  

    Nationality:China

  • 華南師範大学

    Acceptance period: 2019.12 - 2020.1   (Period):2weeks to less than 1 month

    Nationality:Canada

    Business entity:Science and Technology Agency

  • Jagiellonian University

    Acceptance period: 2018.1 - 2018.4   (Period):1 month or more

    Nationality:Poland

    Business entity:Japan Science and Technology Agency

  • St. Petersburg State University

    Acceptance period: 2017.12 - 2018.3   (Period):1 month or more

    Nationality:Russian Federation

    Business entity:Japan Science and Technology Agency

  • Jagiellonian University

    Acceptance period: 2017.9 - 2017.10   (Period):1 month or more

    Nationality:Poland

    Business entity:Japan Science and Technology Agency

  • St. Petersburg State University

    Acceptance period: 2017.8 - 2017.9   (Period):1 month or more

    Nationality:Russian Federation

    Business entity:Japan Science and Technology Agency

  • 九州大学

    Acceptance period: 2013.11 - 2013.12   (Period):1 month or more

    Nationality:China

    Business entity:Japan Society for the Promotion of Science

  • 九州大学

    Acceptance period: 2013.9 - 2013.10   (Period):1 month or more

    Nationality:China

    Business entity:Japan Science and Technology Agency

  • 九州大学

    Acceptance period: 2013.6 - 2013.8   (Period):1 month or more

    Nationality:China

    Business entity:Japan Society for the Promotion of Science

  • 九州大学

    Acceptance period: 2013.4 - 2013.5   (Period):1 month or more

    Nationality:China

    Business entity:Japan Science and Technology Agency

  • 九州大学

    Acceptance period: 2013.4 - 2013.5   (Period):1 month or more

    Nationality:China

    Business entity:Japan Society for the Promotion of Science

  • Jagiellonian University

    Acceptance period: 2013.1 - 2013.2   (Period):2weeks to less than 1 month

    Nationality:Poland

    Business entity:Japan Society for the Promotion of Science

  • 華南師範大学

    Acceptance period: 2012.8   (Period):Less than 2 weeks

    Nationality:China

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2012.7 - 2013.3   (Period):1 month or more

    Nationality:United States

    Business entity:Science and Technology Agency

  • 華中師範大学

    Acceptance period: 2012.7 - 2012.9   (Period):1 month or more

    Nationality:China

    Business entity:Science and Technology Agency

  • 華南師範大学

    Acceptance period: 2012.6   (Period):Less than 2 weeks

    Nationality:China

    Business entity:Science and Technology Agency

  • 華南師範大学

    Acceptance period: 2012.4 - 2013.3   (Period):Less than 2 weeks

    Nationality:United States

    Business entity:Science and Technology Agency

  • 華南師範大学

    Acceptance period: 2012.4 - 2012.8   (Period):1 month or more

    Nationality:China

    Business entity:Science and Technology Agency

  • 華南師範大学

    Acceptance period: 2012.4   (Period):Less than 2 weeks

    Nationality:China

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2012.2 - 2013.1   (Period):1 month or more

    Nationality:Iran, Islamic Republic of

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2011.10 - 2012.10   (Period):1 month or more

    Nationality:China

    Business entity:Science and Technology Agency

  • 華南師範大学

    Acceptance period: 2011.10 - 2012.3   (Period):1 month or more

    Nationality:Canada

    Business entity:Science and Technology Agency

  • 華南師範大学

    Acceptance period: 2011.10 - 2012.3   (Period):1 month or more

    Nationality:China

    Business entity:Science and Technology Agency

  • 華南師範大学

    Acceptance period: 2011.10 - 2012.3   (Period):1 month or more

    Nationality:Russian Federation

    Business entity:Science and Technology Agency

  • 華南師範大学

    Acceptance period: 2011.10 - 2012.3   (Period):1 month or more

    Nationality:United States

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2011.6 - 2012.9   (Period):1 month or more

    Nationality:China

    Business entity:Science and Technology Agency

  • Curtin University of Technology

    Acceptance period: 2011.6 - 2011.7   (Period):1 month or more

    Nationality:United States

    Business entity:Science and Technology Agency

  • 華南師範大学

    Acceptance period: 2011.2   (Period):Less than 2 weeks

    Nationality:Canada

    Business entity:Science and Technology Agency

  • 華南師範大学

    Acceptance period: 2010.12   (Period):Less than 2 weeks

    Nationality:Canada

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2010.8 - 2010.9   (Period):1 month or more

    Nationality:Poland

    Business entity:Science and Technology Agency

  • 華南師範大学

    Acceptance period: 2010.8   (Period):Less than 2 weeks

    Nationality:Canada

    Business entity:Science and Technology Agency

  • 華南師範大学

    Acceptance period: 2010.5   (Period):Less than 2 weeks

    Nationality:Canada

    Business entity:Science and Technology Agency

  • 華南師範大学

    Acceptance period: 2010.4   (Period):Less than 2 weeks

    Nationality:Canada

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2010.2   (Period):Less than 2 weeks

    Nationality:United States

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2009.9 - 2010.3   (Period):1 month or more

    Nationality:Japan

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2009.7 - 2010.2   (Period):1 month or more

    Nationality:Poland

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2009.7 - 2009.8   (Period):1 month or more

    Nationality:United States

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2009.4 - 2011.8   (Period):1 month or more

    Nationality:Ukraine

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2009.4 - 2009.10   (Period):1 month or more

    Nationality:Japan

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2008.8 - 2008.9   (Period):1 month or more

    Nationality:Poland

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2008.8 - 2008.9   (Period):1 month or more

    Nationality:Poland

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2008.4 - 2009.6   (Period):1 month or more

    Nationality:Canada

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2008.4 - 2009.3   (Period):1 month or more

    Nationality:China

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2007.11 - 2009.10   (Period):1 month or more

    Nationality:China

    Business entity:Japan Society for the Promotion of Science

  • University of California

    Acceptance period: 2007.8 - 2007.9   (Period):Less than 2 weeks

    Nationality:United States

  • 九州大学

    Acceptance period: 2007.4 - 2009.3   (Period):1 month or more

    Nationality:China

    Business entity:Japan Society for the Promotion of Science

  • 九州大学

    Acceptance period: 2006.12 - 2007.3   (Period):1 month or more

    Nationality:China

    Business entity:Science and Technology Agency

  • 九州大学

    Acceptance period: 2006.11 - 2008.10   (Period):1 month or more

    Nationality:China

    Business entity:Japan Society for the Promotion of Science

  • 九州大学

    Acceptance period: 2006.10 - 2008.9   (Period):1 month or more

    Nationality:Russian Federation

    Business entity:Japan Society for the Promotion of Science

  • 九州大学

    Acceptance period: 2005.9 - 2005.11   (Period):1 month or more

    Nationality:China

    Business entity:Science and Technology Agency

  • 科学技術振興機構/九州大学

    Acceptance period: 2005.3 - 2006.2   (Period):1 month or more

    Nationality:Poland

    Business entity:Science and Technology Agency

  • 日本学術振興会

    Acceptance period: 2004.12 - 2006.10   (Period):1 month or more

    Nationality:China

    Business entity:Japan Society for the Promotion of Science

  • 九州大学

    Acceptance period: 2004.8   (Period):2weeks to less than 1 month

    Nationality:United States

    Business entity:Science and Technology Agency

  • 科学技術振興機構

    Acceptance period: 2003.10 - 2005.3   (Period):1 month or more

    Nationality:Poland

    Business entity:Science and Technology Agency

  • 科学技術振興機構/九州大学

    Acceptance period: 2003.3 - 2006.3   (Period):1 month or more

    Nationality:Canada

    Business entity:Science and Technology Agency

▼display all

Travel Abroad

  • 2019.10

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2019.9 - 2019.10

    Staying countory name 1:Australia   Staying institution name 1:スウィンバーン工科大学

  • 2019.9

    Staying countory name 1:Poland   Staying institution name 1:Jagiellonian University

  • 2018.5 - 2018.6

    Staying countory name 1:Poland   Staying institution name 1:Jagiellonian University

  • 2018.5

    Staying countory name 1:Czech Republic   Staying institution name 1:IOCB Prague

  • 2018.4

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2017.7

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2017.7

    Staying countory name 1:China   Staying institution name 1:華中師範大学

  • 2017.1

    Staying countory name 1:China   Staying institution name 1:Holiday Inn Macao Cotai Central

  • 2017.1

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2016.11

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2016.11

    Staying countory name 1:Taiwan, Province of China   Staying institution name 1:National Taiwan University

  • 2016.9

    Staying countory name 1:Poland   Staying institution name 1:Jagiellonian University

  • 2016.6 - 2016.7

    Staying countory name 1:Slovenia   Staying institution name 1:University of Ljubljana

  • 2015.12

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2015.10

    Staying countory name 1:Slovakia   Staying institution name 1:Smolenice Castle

  • 2015.8

    Staying countory name 1:Taiwan, Province of China   Staying institution name 1:Sun Moon Lake Teachers' Hostel

  • 2015.5 - 2015.6

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2014.8

    Staying countory name 1:China   Staying institution name 1:復旦大学

  • 2014.6

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2013.12

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2013.8 - 2013.9

    Staying countory name 1:Poland   Staying institution name 1:Jagiellonian大学

  • 2013.3

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2013.3

    Staying countory name 1:United States   Staying institution name 1:Duke Universtiy

  • 2013.3

    Staying countory name 1:United States   Staying institution name 1:University of California, Santa Barbara

  • 2012.12

    Staying countory name 1:China   Staying institution name 1:香港城市大学

  • 2012.12

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2012.10

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2012.8

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2012.7 - 2012.8

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2012.7 - 2012.8

    Staying countory name 1:China   Staying institution name 1:中国全国研究生暑期学校(理论化学)

  • 2012.5 - 2012.6

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2012.3

    Staying countory name 1:Germany   Staying institution name 1:Saarland University

  • 2012.2

    Staying countory name 1:Poland   Staying institution name 1:Jagiellonian大学

  • 2012.2

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2011.12

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2011.11 - 2011.12

    Staying countory name 1:Australia   Staying institution name 1:Latrobe University

  • 2011.11

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2011.10

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2011.10

    Staying countory name 1:Greece   Staying institution name 1:ICCMSE

  • 2011.9

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2011.8

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2011.7

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2011.6 - 2011.7

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2011.6

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2011.4 - 2011.5

    Staying countory name 1:Germany   Staying institution name 1:Saarbruecken大学

    Staying countory name 2:Czech Republic   Staying institution name 2:Conference Center of AS CR - Chateau Liblice

  • 2011.4

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2011.3 - 2011.4

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2011.3

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2011.2 - 2011.3

    Staying countory name 1:United States   Staying institution name 1:University of Florida

  • 2010.12

    Staying countory name 1:United States   Staying institution name 1:Sheraton Waikiki

  • 2010.11

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2010.10

    Staying countory name 1:Greece   Staying institution name 1:ICCMSE

  • 2010.9 - 2010.10

    Staying countory name 1:Germany   Staying institution name 1:ザールブリュッケン大学

  • 2010.5

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2010.1

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2009.9 - 2009.10

    Staying countory name 1:Greece   Staying institution name 1:ICCMSE

  • 2009.9

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2009.7

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2009.6

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2009.4

    Staying countory name 1:China   Staying institution name 1:華南師範大学

  • 2009.4

    Staying countory name 1:China   Staying institution name 1:海南島

  • 2005.8

    Staying countory name 1:Germany   Staying institution name 1:Deutsches Krebsforschungszentrum (DKFZ)

  • 2005.6 - 2005.7

    Staying countory name 1:United States   Staying institution name 1:Universityof California (Santa Barbara)

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