Aoki Yuriko 青木百合子

… Alternative Names

AOKI Yuriko 青木百合子

AOKI Y 青木百合子

青木百合子アオキユリコ

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Researcher Number	10211690
Other IDs
External Links
Affiliation (Current)	2023: 九州大学, 総合理工学研究院, 教授
Affiliation (based on the past Project Information) *help	2016 – 2022: 九州大学, 総合理工学研究院, 教授 2012 – 2015: 九州大学, 総合理工学研究科(研究院), 教授 2011: 九州大学, 総合理工学研究院, 教授 2007 – 2011: Kyushu University, 大学院・総合理工学研究院, 教授 2005 – 2006: 九州大学, 大学院総合理工学研究院, 教授 … More 2004 – 2005: 九州大学, 大学院・総合理工学研究院, 教授 2002 – 2003: 広島大学, 大学院・理学研究科, 助教授 1996 – 1999: 広島大学, 理学部, 助教授 1995: 広島大学, 理学部, 講師 1991 – 1994: 広島大学, 理学部, 助手 1989: 信州大学, 繊維学部, 助手 Less
Review Section/Research Field	Principal Investigator Physical chemistry / 機能・物性・材料 / Physical chemistry / Transition State Control / Medium-sized Section 60:Information science, computer engineering, and related fields Except Principal Investigator Physical chemistry / 工業物理化学・複合材料 / 構造化学 / 機能・物性・材料 / Physical chemistry / Science and Engineering / Broad Section E
Keywords	Principal Investigator Elongation法 / 電子状態 / タンパク質 / 量子化学 / 高分子 / 分子軌道法 / Elonation法 / 導電性 / DNA / 塩基配列 … More / 局所状態密度 / 構造最適化 / ランダム高分子 / 機能・物性予測 / 電子状態重合法 / 強磁性体 / NBMO縮重系 / 理論的重合法 / Throuh-sace / bond法 / 溶媒効果 / 電子移動反応 / 非経験的MO法 / Through-space / Through Space / Bond法 / 生体高分子 / 塩基配 / プロトンポンプ / 励起状態 / 大規模生体高分子 / 電子状態動力学法 / 局所構造最適化 / 局所電子相関効果 / 局所振動解析 / 電子相関 / ミスマッチ / バンド構造 / Ｅｌｏｎｇａｔｉｏｎ法 / ＤＮＡ / 時間依存Hartree-Fock法 / オーダーN / 有限軌道基底 / 非線形光学特性 / オーダーN法 / エネルギー勾配法 / 階層的合成法 / MOPAC / ポリエチレン / ポリシラン / 局在化分子軌道 / 構造転移 / Elongation method / parallel synthesis / Peptides / collagen triple helix / electronic states / Order-N method / total energy / quantum chemistry / 量子化学計算 / メタロセン触媒 / Ziegler Natta触媒 / 高分子反応 / 効率的遷移状態探索 / Through Space/Bond解析 / 遷移状態 / ELG-RP-TS法 / 理論化学 / マルチスケール / 粗視化シミュレーション / 高分子設計 … More Except Principal Investigator MOPAC / 局所状態密度 / ポリアセチレン / Elongation法 / 分子軌道法 / Molecular Orbital Method / 非周期性高分子 / 周期性高分子 / 生体高分子 / ポリエチレン / Elongation Method / Through Bond / ド-パント / 強い結合の近似 / パイエルス不安定性 / HOMOエネルギ-帯 / LUMOエネルギ-帯 / 温度センサ- / スイッチング素子 / Elongation-vib法 / Elongation-構造最適化法 / Elongation-MD法 / 糖鎖 / クラスター / S-SCF法 / 結晶中の分子物性 / 圧電性 / 電子のホッピング / Elongation / MNDO / AM1 / PM3 / ポリペプチド系 / タンパク質モデル分子 / frozen軌道 / active軌道 / 高分子 / 周期的性質 / 非周期的性質 / エネルギー帯構造 / 分子軌道 / エネルギ-勾配法 / 双極子能率 / 分子構造変化 / アタックティックポリプロピレン / Cluster / S-SCF method / Physical properties of molecule in the crystal / Piezoelectricity / Elongation method / Local density of states / Hopping of electrons / 密度汎関数法 / 理論的重合法 / 結晶表面の吸着 / ポリペプチド / 水素結合系 / Gaussian70 / 電子状態 / 局在化軌道 / ユニタリー変換 / ab initio法 / Mulliken近似 / Density Functional Method / Theoretical Polymerization Method / Periodic Polymer / Aperiodic Polymer / Biopolymers / MOPAC (Program Package) / Adsorption on Crystal Surface / 理論的に重合 / エネルギー勾配法 / 理論的制御 / 構造最適化 / 有限基底軌道近似 / 重合反応 / 触媒反応 / 結晶成長 / 非周期性 / 反応性 / ポリグリシン / ソリトン / Theoretical Synthesis / Energy Gradient Method / Theoretical Control / Geometry Optimization / Approximation of Finite AOs / タンパク質 / 電子移動反応 / 階層構造 / Ab initio法 / 共有結合系高分子 / 電子移動経路 / Gaussianプログラム / オリゴペプチド / Proteins / Electron Transfer / Stratified Structure / Local Density of States / ab initio MD法 / QM / MM法 / 水和エネルギ / 非経験的分子軌道法 / 水素結合 / 特異的認識反応 / 核酸塩基 / 蛋白質 / 水和エネルギー / 加水分解反応 / 分子動力学法 / MM-vib法 / 特異的相互作用 / 水クラスター / 溶液内反応 / ab initio MD method / OM / MM method / hydration energy / ab initio MO method / hydrogen bonding interaction / specific interaction / nucleic acid bases / 動的不斉誘起 / 光学活性体 / 動的キラル分子 / 静的キラル分子 / 外的キラル因子 Less

Development of DYASIN: Novel Approach to Enantioenriched Chiral Molecules
- Principal Investigator
  
  友岡克彦
- Project Period (FY)
  2020 – 2024
- Research Category
  
  Grant-in-Aid for Scientific Research (S)
- Review Section
  
  Broad Section E
- Research Institution
  Kyushu University
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Principal Investigator
- Principal Investigator
  
  青木百合子
- Project Period (FY)
  2020 – 2022
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Review Section
  
  Medium-sized Section 60:Information science, computer engineering, and related fields
- Research Institution
  Kyushu University
Development of ELG-RP-TS method for efficient transition state controle in polymerization reactionsPrincipal Investigator
- Principal Investigator
  
  Aoki Yuriko
- Project Period (FY)
  2016 – 2019
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Transition State Control
- Research Institution
  Kyushu University
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Host Researcher
- Host Researcher
  
  青木百合子
- Project Period (FY)
  2013 – 2015
- Research Category
  
  Grant-in-Aid for JSPS Fellows
- Research Field
  
  Physical chemistry
- Research Institution
  Kyushu University
Quantum chemistry method with electron correlation effect for the analysis of the cooperative molecular recognition process in DNAPrincipal Investigator
- Principal Investigator
  
  Aoki Yuriko
- Project Period (FY)
  2011 – 2015
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyushu University
Highly accurate electronic states dynamics for mechanism analysis of electron and proton transfers in proteinsPrincipal Investigator
- Principal Investigator
  
  AOKI Yuriko
- Project Period (FY)
  2009 – 2011
- Research Category
  
  Grant-in-Aid for Challenging Exploratory Research
- Research Field
  
  Physical chemistry
- Research Institution
  Kyushu University
Study on theoretical chemistry to the relationship between DNA sequence and electronic conductivity.Principal Investigator
- Principal Investigator
  
  AOKI Yuriko
- Project Period (FY)
  2007 – 2010
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Kyushu University
溶液中タンパク質におけるtrough-bond電子移動経路の定量的評価方法の構築Principal Investigator
- Principal Investigator
  
  青木百合子
- Project Period (FY)
  2004 – 2006
- Research Category
  
  Grant-in-Aid for Exploratory Research
- Research Field
  
  Physical chemistry
- Research Institution
  Kyushu University
Parallel synthesis method of the electronic structures for proteins/nucleic acids and the development of the analytic system of their structures and functionsPrincipal Investigator
- Principal Investigator
  
  AOKI Yuriko
- Project Period (FY)
  2002 – 2005
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  KYUSHU UNIVERSITY
  Hiroshima University
Theoretical Studies on reactions in biological molecules
- Principal Investigator
  
  AIDA Misako
- Project Period (FY)
  1999 – 2001
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas (A)
- Review Section
  
  Science and Engineering
- Research Institution
  Hiroshima University
有機強磁性高分子設計のための電子状態重合法の開発Principal Investigator
- Principal Investigator
  
  青木百合子
- Project Period (FY)
  1997 – 1998
- Research Category
  
  Grant-in-Aid for Encouragement of Young Scientists (A)
- Research Field
  
  機能・物性・材料
- Research Institution
  Hiroshima University
ランダム高分子の機能・物性予測のための電子状態重合法の開発Principal Investigator
- Principal Investigator
  
  青木百合子
- Project Period (FY)
  1996
- Research Category
  
  Grant-in-Aid for Encouragement of Young Scientists (A)
- Research Field
  
  機能・物性・材料
- Research Institution
  Hiroshima University
A Study on the Reaction Mechanism of Through Bond Electron Transfer in Proteins by the Elongation Method
- Principal Investigator
  
  IMAMURA Akira
- Project Period (FY)
  1996 – 1997
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Research Field
  
  Physical chemistry
- Research Institution
  HIROSHIMA UNIVERSITY
Development of Elongation Program for the Theoretical Control of Polymerization Reaction-Catalytic Reaction-Crystal Growth
- Principal Investigator
  
  IMAMURA Akira
- Project Period (FY)
  1995 – 1997
- Research Category
  
  Grant-in-Aid for Scientific Research (A)
- Research Field
  
  機能・物性・材料
- Research Institution
  HIROSHIMA UNIVERSITY
A study on the electronic structure of aperiodic polymers by theoretical polymerization method
- Principal Investigator
  
  IMAMURA Akira
- Project Period (FY)
  1992 – 1994
- Research Category
  
  Grant-in-Aid for General Scientific Research (B)
- Research Field
  
  構造化学
- Research Institution
  HIROSIMA UNIVERSITY
Programming for the prediction of physico-chemical properties of polymer
- Principal Investigator
  
  IMAMURA Akira
- Project Period (FY)
  1991 – 1993
- Research Category
  
  Grant-in-Aid for Developmental Scientific Research (B)
- Research Field
  
  工業物理化学・複合材料
- Research Institution
  HIROSHIMA UNIVERSITY
Through Space/Bond相互作用解析による機能性高分子のメカニズム解析
- Principal Investigator
  
  IMAMURA Akira
- Project Period (FY)
  1989
- Research Category
  
  Grant-in-Aid for Scientific Research on Priority Areas
- Research Institution
  Hiroshima University

[Book] Quantum chemical approach for organic ferromagnetic material design2017
- Author(s)
  Yuriko Aoki, Yuuichi Orimoto, and Akira Imamura
- Total Pages
  138
- Publisher
  Springer International Publishing
- ISBN
  9783319498294
- Data Source
  KAKENHI-PROJECT-16KT0059
[Book] Calculations on Nonlinear Optical Properties for Large Systems:The Elongation Method2015
- Author(s)
  Feng Long Gu, Yuriko Aoki, Michael Springborg, and Bernard Kirtman
- Total Pages
  93
- Publisher
  SPRINGER BRIEFS IN MOLECULAR SCIENCE, ELECTRICAL AND MAGNETIC PROPERTIES OF ATOMS, MOLECULES, AND CLUSTERS, Springer International Publishing
- Data Source
  KAKENHI-PROJECT-23245005
[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～」第５編第２章2014
- Author(s)
  青木百合子, 今村詮
- Publisher
  株式会社エヌ・ティー・エス
- Data Source
  KAKENHI-PROJECT-23245005
[Book] 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2013
- Author(s)
  青木百合子
- Publisher
  日本シミュレーション学会
- Data Source
  KAKENHI-PROJECT-23245005
[Book] Elongation Method for Delocalized Nano-wires2012
- Author(s)
  Yuriko Aoki, Feng Long Gu
- Publisher
  Progress in Chemistry(In press)
- Data Source
  KAKENHI-PROJECT-21655007
[Book] Elongation Method for Delocalized Nano-wires2012
- Author(s)
  Yuriko Aoki, Feng Long Gu
- Publisher
  Progress in Chemistry(In press)
- Data Source
  KAKENHI-PROJECT-23245005
[Book] Elongation Method for Delocalized Nano-wires2012
- Author(s)
  Y. Aoki and F. L. Gu
- Publisher
  Progress in Chemistry
- Data Source
  KAKENHI-PROJECT-21655007
[Book] Elongation method for large systems and its applications to bio-systems. Phys. Chem. Chem. Phys.,2012
- Author(s)
  Y. Aoki and F. L. Gu
- Publisher
  Royal Society of Chemistry
- Data Source
  KAKENHI-PROJECT-21655007
[Book] Elongation Method for Delocalized Nano-wires2012
- Author(s)
  Y. Aoki and F. L. Gu
- Publisher
  Progress in Chemistry, Chinese Academy of Science
- Data Source
  KAKENHI-PROJECT-23245005
[Book] Elongation Method : TOWARDS LINEAR SCALING FOR ELECTRONIC STRUCTURE OF RANDOM POLYMERS AND OTHER QUASILINEAR MATERIALS (Linear-Scaling Techniques in Computational Chemistry and Physics, Methods and Applications, Series : Challenges and Advances in Computational Chemistry and Physics, Vol.13)(edited by Robert Zalesny, Manthos G.G.Papadopoulos, Paul G.G.Mezey, Jerzy Leszczynski)2011
- Author(s)
  F.L.Gu, B.Kirtman, Y.Aoki
- Publisher
  Springer
- Data Source
  KAKENHI-PROJECT-19350012
[Book] Elongation method and its applications to NLO materials (Chemical Modeling : Applications and Theory, Volume 7)(edited by M.Springborg)2010
- Author(s)
  F.L.G, Y.Aoki
- Publisher
  Royal Society of Chemistry
- Data Source
  KAKENHI-PROJECT-19350012
[Book] Elongation Method : TOWARDS LINEAR SCALING FOR ELECTRONIC STRUCTURE OF RANDOM POLYMERS AND OTHER QUASILINEAR MATERIALS, Chemical Modelling Volume 7 ed by Manthos Papadopoulos2010
- Author(s)
  F.L.Gu, B.Kirtman, Y.Aoki
- Publisher
  Chemical Modelling
- Data Source
  KAKENHI-PROJECT-21655007
[Book] Elongation method and its applications to NLO materials, Chemical Modeling : Applications and Theory, Volume 7, ed by Springborg, Royal Society of Chemistry2010
- Author(s)
  F.L.Gu, Y.Aoki
- Publisher
  Royal Society of Chemistry
- Data Source
  KAKENHI-PROJECT-21655007
[Book] Elongation method and its applications to NLO materials, Chemical Modeling : Applications and Theory, Volume 7, ed by Springborg, Royal Society of Chemistry2010
- Author(s)
  F.L.Gu, Y.Aoki
- Publisher
  Royal Society of Chemistry
- Data Source
  KAKENHI-PROJECT-19350012
[Book] Elongation Method : TOWARDS LINEAR SCALING FOR ELECTRONIC STRUCTURE OF RANDOM POLYMERS AND OTHER QUASILINEAR MATERIALS, Chemical Modelling Volume 7 ed by Manthos Papadopoulos2010
- Author(s)
  F.L.Gu, B.Kirtman, Y.Aoki
- Publisher
  Chemical Modelling
- Data Source
  KAKENHI-PROJECT-19350012
[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, Vol. 12006
- Author(s)
  F.L.Gu, A.Imamura, Y.Aoki
- Total Pages
  81
- Publisher
  Imperial College Press
- Data Source
  KAKENHI-PROJECT-16655009
[Journal Article] Quantum chemistry-machine learning approach for predicting and elucidating molecular hyperpolarizability: Application to [2.2]paracyclophane-containing push?pull polymers2021
- Author(s)
  Ivonina Mariia V.、Orimoto Yuuichi、Aoki Yuriko
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 154 Pages: 124107-124107
- DOI
  10.1063/5.0040342
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20H00588
[Journal Article] Microscopic Hopping Mechanism of an Isolated PTCDA Molecule on a Reactive Ge(001) Surface2020
- Author(s)
  Shiota Tomoya、Mizukami Wataru、Tochihara Hiroshi、Yagyu Kazuma、Suzuki Takayuki、Aoki Yuriko
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 124 Pages: 24704-24712
- DOI
  10.1021/acs.jpcc.0c05858
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14181, KAKENHI-PROJECT-20H00588
[Journal Article] Nonlinear optical properties of push-pull systems containing [2.2]paracyclophane: Theoretical study via elongation method2020
- Author(s)
  Ivonina Mariia V.、Orimoto Yuuichi、Aoki Yuriko
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 755 Pages: 137760-137760
- DOI
  10.1016/j.cplett.2020.137760
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20H00588
[Journal Article] Synthesis of Monodispesedly Sized ZnO Nanowires from Randomly Sized Seeds2020
- Author(s)
  Zhao Xixi、Nagashima Kazuki、Zhang Guozhu、Hosomi Takuro、Yoshida Hideto、Akihiro Yuya、Kanai Masaki、Mizukami Wataru、Zhu Zetao、Takahashi Tsunaki、Suzuki Masaru、Samransuksamer Benjarong、Meng Gang、Yasui Takao、Aoki Yuriko、Baba Yoshinobu、Yanagida Takeshi
- Journal Title
  
  nanoletter
  
  Volume: 20 Pages: 599-605
- DOI
  10.1021/acs.nanolett.9b04367
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18KK0112, KAKENHI-PLANNED-17H06354, KAKENHI-PROJECT-17H04803, KAKENHI-PROJECT-18J12622, KAKENHI-PROJECT-16KT0059, KAKENHI-PROJECT-18H01831, KAKENHI-PROJECT-19J12834
[Journal Article] Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers2020
- Author(s)
  Mashkovtsev Denis、Mizukami Wataru、Korchowiec Jacek、Stachowicz‐Ku?nierz Anna、Aoki Yuriko
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 41 Pages: 2203-2212
- DOI
  10.1002/jcc.26389
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14181, KAKENHI-PROJECT-20H00588
[Journal Article] Rational Method of Monitoring Molecular Transformations on Metal-Oxide Nanowire Surfaces2019
- Author(s)
  C. Wang, T. Hosomi, K. Nagashima, T. Takahashi, G. Zhang, M. Kanai, H. Zeng, W. Mizukami, N. Shioya, T. Shimoaka, Y. Aoki, J. Terao, T. Hasegawa and T. Yanagida
- Journal Title
  
  Nano Letters
  
  Volume: 19 Pages: 2443-2449
- DOI
  10.1021/acs.nanolett.8b05180
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18KK0112, KAKENHI-PROJECT-17J09894, KAKENHI-PROJECT-19K22179, KAKENHI-PROJECT-17K14502, KAKENHI-PROJECT-19K15602, KAKENHI-PLANNED-17H06354, KAKENHI-PUBLICLY-18H05158, KAKENHI-PROJECT-15H02185, KAKENHI-PROJECT-19H02696, KAKENHI-PROJECT-17H04803, KAKENHI-PROJECT-16KT0059, KAKENHI-PROJECT-18H01831, KAKENHI-PROJECT-18H05243
[Journal Article] Extraction of One-Handed Helical Frontier Orbital in Even [n]Cumulenes by Breaking Mirror Images of Right- and Left-Handed Helical Orbitals: Theoretical Study2019
- Author(s)
  Orimoto Yuuichi、Aoki Yuriko、Imamura Akira
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 印刷中 Pages: 11134-11139
- DOI
  10.1021/acs.jpcc.9b01829
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15KT0146, KAKENHI-PROJECT-16KT0059, KAKENHI-PROJECT-16K08321
[Journal Article] Extent of structural change during the reaction and its relationship to isoselectivity in polypropylene polymerization with ansa ‐zirconocene/borate catalyst: A computational study2019
- Author(s)
  Y. Orimoto, S. Shirane, and Y. Aoki
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 40 Pages: 2622-2635
- DOI
  10.1002/jcc.26040
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16KT0059, KAKENHI-PROJECT-16K08321
[Journal Article] Elongation toward Linear Scaling: Two Electron Integrals in Regionally Localized Molecular Orbital Basis2019
- Author(s)
  D. R. Price, L. Peng, S. Li, F. L. Gu, and Y. Aoki
- Journal Title
  
  Acta Scientiarum Naturalium Universitatis Sunyatseni
  
  Volume: 58 Pages: 91-102
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Journal Article] Ab Initio Electronic Structure Calculation of Polymononucleotide, a Model of B-type DNA2018
- Author(s)
  Teramae Hiroyuki、Aoki Yuriko
- Journal Title
  
  AIP Conference Proceedings
  
  Volume: 2040 Pages: 020013-020013
- DOI
  10.1063/1.5079055
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05666, KAKENHI-PROJECT-16KT0059
[Journal Article] One-handed Helical orbitals in conjugated molecules2018
- Author(s)
  Aoki Yuriko、Orimoto Yuuichi、Imamura Akira
- Journal Title
  
  ACS Cent. Sci.
  
  Volume: 4 Pages: 664-665
- DOI
  10.1021/acscentsci.8b00228
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K08321, KAKENHI-PROJECT-15KT0146, KAKENHI-PROJECT-16KT0059
[Journal Article] Role of Pyridinium Groups and Iodide Ions in Photoelectrochromism in Viologen-Based Ion-Pair Charge-Transfer Complexes: Molecular Orbital Analysis2018
- Author(s)
  Orimoto Yuuichi、Ishimoto Kosuke、Aoki Yuriko
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 122 Pages: 4546-4556
- DOI
  10.1021/acs.jpcc.7b10281
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-15KT0146, KAKENHI-PROJECT-16K08321, KAKENHI-PROJECT-16KT0059
[Journal Article] Theoretical Study of Cu Intercalation through a Defect in Zero-Layer Graphene on SiC Surface2017
- Author(s)
  Yuuichi Orimoto, Kohei Otsuka, Kazuma Yagyu, Hiroshi Tochihara,Takayuki Suzuki, and Yuriko Aoki
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 121 Pages: 7294-7302
- DOI
  10.1021/acs.jpcc.7b00314
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-16KT0059, KAKENHI-PROJECT-15K04630, KAKENHI-PROJECT-15KT0146, KAKENHI-PROJECT-16K08321
[Journal Article] An Attempt at Theoretical Calculation of Electronic Structure of model-DNA2017
- Author(s)
  寺前裕之、青木百合子
- Journal Title
  
  Journal of Computer Chemistry, Japan
  
  Volume: 15 Issue: 6 Pages: 219-220
- DOI
  10.2477/jccj.2016-0057
- NAID
  130005310498
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PROJECT-16K05666, KAKENHI-PROJECT-16KT0059
[Journal Article] Importance of Through-Space Interaction of [2,2′]-Paracyclophane-oligo(p-phenylenevinylene) Molecular Wires for Photovoltaic Application and Effective Wire Design by Chemical Substitution2017
- Author(s)
  Yuuichi Orimoto, Kohei Kato, and Yuriko Aoki
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 121 Pages: 17703-17711
- DOI
  10.1021/acs.jpcc.7b05730
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16KT0059, KAKENHI-PROJECT-15KT0146, KAKENHI-PROJECT-16K08321
[Journal Article] An Attempt at Ab Initio Crystal Orbital Calculation of Electronic Structure of B-type Model-DNA2017
- Author(s)
  Hiroyuki Teramae and Yuriko Aoki
- Journal Title
  
  AIP Conference Proceedings
  
  Volume: 1906 Pages: 030023-030023
- DOI
  10.1063/1.5012302
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16KT0059, KAKENHI-PROJECT-16K05666
[Journal Article] Computational scheme to determine local vibrations of large systems using elongation method2016
- Author(s)
  Lin Jin, Yun-an Yan, and Yuriko Aoki
- Journal Title
  
  Theoretical Chemistry Accounts
  
  Volume: 136
- DOI
  10.1007/s00214-016-2030-6
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-16KT0059
[Journal Article] An efficient unrestricted PCM-elongation method for large high-spin polymer/dendrimer systems2016
- Author(s)
  Xun Zhu, Yuuichi Orimoto, and Yuriko Aoki
- Journal Title
  
  Zeitschrift fur Physikalische Chemie
  
  Volume: 印刷中 Pages: 667-680
- DOI
  10.1515/zpch-2015-0722
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23245005, KAKENHI-PROJECT-16KT0059
[Journal Article] Computational study of Cu-containing artificial DNA: twist angle dependence of magnetism2016
- Author(s)
  Yuuichi Orimoto and Yuriko Aoki
- Journal Title
  
  ChemistrySelect
  
  Volume: 1 Pages: 5521-5529
- DOI
  10.1002/slct.201600940
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-16KT0059, KAKENHI-PROJECT-15KT0146
[Journal Article] Development of molecular fragment interaction method for designing organic ferromagnets2016
- Author(s)
  Xun Zhu and Yuriko Aoki
- Journal Title
  
  Journal of Mathematical Chemistry
  
  Volume: 54 Pages: 1585-1595
- DOI
  10.1007/s10910-016-0638-3
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-16KT0059
[Journal Article] Automated property optimization via ab initio O(N) elongation method: application to (hyper-)polarizability in DNA2016
- Author(s)
  Yuuichi Orimoto and Yuriko Aoki
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 145
- DOI
  10.1063/1.4956456
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-16KT0059, KAKENHI-PROJECT-15KT0146
[Journal Article] Intermediate electrostatic field for the generalized elongation method2015
- Author(s)
  Kai Liu, Jacek Korchowiec, and Yuriko Aoki
- Journal Title
  
  ChemPhysChem
  
  Volume: in press Pages: 1551-1556
- DOI
  10.1002/cphc.201402901
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Interaction of OH- with Xylan and Its Hydrated Complexes: Structures and Molecular Dynamics Study Using Elongation Method2015
- Author(s)
  Lin Jin, Kai Liu, and Yuriko Aoki
- Journal Title
  
  J. Mol. Model.
  
  Volume: 21
- DOI
  10.1007/s00894-015-2666-5
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23245005, KAKENHI-PROJECT-13F03331
[Journal Article] Theoretical investigation of the pressure-induced insulator-to-metal-to-insulator transitions in one-dimensional bis(dimethylglyoximato) platinum(II), Pt(dmg)22015
- Author(s)
  Kai Liu, Yuuichi Orimoto, and Yuriko Aoki
- Journal Title
  
  Polyhedron
  
  Volume: 87 Pages: 141-146
- DOI
  10.1016/j.poly.2014.11.013
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Development of minimized mixing molecular orbital method for designing organic ferromagnets2015
- Author(s)
  Xun Zhu and Yuriko Aoki
- Journal Title
  
  J. Comput. Chem.
  
  Volume: in press
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Elongation method for electronic structure calculations of random DNA sequences2015
- Author(s)
  Yuuichi Orimoto, Kai Liu, and Yuriko Aoki
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 36 Pages: 2103-2113
- DOI
  10.1002/jcc.24047
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23245005, KAKENHI-PROJECT-25810103
[Journal Article] Ab initio O(N) elongation-counterpoise method for BSSE-corrected interaction energy analyses in biosystems2015
- Author(s)
  Yuuichi Orimoto, Ryohei Yamamoto, Peng Xie, Kai Liu, Akira Imamura, and Yuriko Aoki
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 142 Pages: 104111-104111
- DOI
  10.1063/1.4913931
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-25810103, KAKENHI-PROJECT-23245005
[Journal Article] Efficient prediction of high spin ground state stability in organic polyradicals under solvent effects2015
- Author(s)
  Xun Zhu, and Yuriko Aoki
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 637 Pages: 143-147
- DOI
  10.1016/j.cplett.2015.07.060
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Intermediate electrostatic field for the elongation method2014
- Author(s)
  Piotr Kuzniarowicz, Kai Liu, Yuriko Aoki, Feng Long Gu, Anna Stachowicz, and Jacek Korchowiec
- Journal Title
  
  J. Mol. Model.
  
  Volume: 20
- DOI
  10.1007/s00894-014-2277-6
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Intermediate electrostatic field for the elongation method2014
- Author(s)
  P. Kuzniarowicz, K. Liu, Y. Aoki, F. L. Gu, A. Stachowicz, and J. Korchowiec
- Journal Title
  
  J. Mol. Model.
  
  Volume: in press
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] 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”2014
- Author(s)
  Peng Xie, Hiroyuki Teramae, Kai Liu, and Yuriko Aoki
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 114 Pages: 303-303
- DOI
  10.1002/qua.24543
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] A modified localization scheme for the three-dimensional elongation method applied to large systems2013
- Author(s)
  K. Liu, Y. Yan, F. L. Gu, and Y. Aoki
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 565 Pages: 143-147
- DOI
  10.1016/j.cplett.2013.02.039
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] An analytical approach to predict high-spin stability of conjugated hydrocarbon radical polymers using minimized mixing nonbonding molecular orbitals2013
- Author(s)
  X. Zhu and Y. Aoki
- Journal Title
  
  Curr. Phys. Chem.
  
  Volume: 3(1) Pages: 99-112
- DOI
  10.2174/1877946811303010014
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] 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 symmetry2013
- Author(s)
  P. Xie, H. Teramae, K. Liu, and Y. Aoki
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 113(4) Pages: 489-496
- DOI
  10.1002/qua.24199
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO Method2013
- Author(s)
  P. Xie, Y. Orimoto, and Y. Aoki
- Journal Title
  
  Materials
  
  Volume: 6(3) Pages: 870-885
- DOI
  10.3390/ma6030870
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Three dimensional elongation method for large molecular calculations2013
- Author(s)
  K. Liu, L. Peng, F. L. Gu, and Y. Aoki
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 560 Pages: 66-70
- DOI
  10.1016/j.cplett.2012.12.046
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Electronic structures and molecular structures of polyynes2013
- Author(s)
  A. Imamura and Y. Aoki
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 113(4) Pages: 423-427
- DOI
  10.1002/qua.24244
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Stereoelectronic Effects in Menshutkin-Type SN2 Reactions: Theoretical Study Based on Through-Space/Bond Orbital Interaction Analysis2013
- Author(s)
  L. Jiang, Y. Orimoto, and Y. Aoki
- Journal Title
  
  J. Phys. Org. Chem.
  
  Volume: 26(11) Pages: 885-891
- DOI
  10.1002/poc.3186
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Helical molecular orbitals around straight-chain polyyne oligomers as models for molecular devices2013
- Author(s)
  A. Imamura, and Y. Aoki
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 590 Pages: 136-140
- DOI
  10.1016/j.cplett.2013.10.064
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Substituent Effects on Menshutkin-Type Reactions in the Gas Phase and Solutions: Theoretical Approach from the Orbital Interaction View2013
- Author(s)
  L. Jiang, Y. Orimoto, and Y. Aoki
- Journal Title
  
  J. Chem. Theory Comput.
  
  Volume: 9(9) Pages: 4035-4045
- DOI
  10.1021/ct4006163
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Elongation Method for Linear Scaling2012
- Author(s)
  Y. Aoki and F. L. Gu
- Journal Title
  
  AIP
  
  Volume: in press
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems2012
- Author(s)
  A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki
- Journal Title
  
  International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009)
  
  Volume: 1504（1） Pages: 563-566
- DOI
  10.1063/1.4771759
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Generalized Elongation Method : From One-Dimension to Three-Dimension, International Conference of Computational Methods in Sciences and Engineering2012
- Author(s)
  Y. Aoki and F. L. Gu
- Journal Title
  
  Theory and Computation : Old Problems and New Challenge, International Conference of Computational Methods in Sciences and Engineering
  
  Volume: in press
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] An analytical approach to predict high-spin stability of conjugated hydrocarbon radical polymers using minimized mixing nonbonding molecular orbitals2012
- Author(s)
  X.Zhu, Y.Aoki
- Journal Title
  
  Current Physical Chemistry
  
  Volume: (In press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Elongation Method for Linear Scaling2012
- Author(s)
  F. L. Gu, and Y. Aoki
- Journal Title
  
  International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009)
  
  Volume: 1504（1） Pages: 167-175
- DOI
  10.1063/1.4771712
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] An elongation method for large systems toward bio-systems2012
- Author(s)
  Y. Aoki and F. L. Gu
- Journal Title
  
  Phys. Chem. Chem. Phys.
  
  Volume: 14(21) Pages: 7640-7668
- DOI
  10.1039/c2cp24033e
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Counter-ion effects of A- & B-type poly(dG). poly(dC) and poly(dA). poly(dT) DNA by elongation method2012
- Author(s)
  P. Xie, K. Liu, F. L. Gu, and Y. Aoki
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 112(1) Pages: 230-239
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Sharp Increase in the (Hyper)polarizabilities of Quinoid Type Isonaphtothiophene (INT) Oligomers: A Quantum Chemical Insight2012
- Author(s)
  L. Jiang and Y. Aoki
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 116（51） Pages: 12492-12502
- DOI
  10.1021/jp308681t
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Counter-ion effects of A- & B-type poly(dG)・poly(dC) and poly(dA)・poly(dT) DNA by elongation method2012
- Author(s)
  P.Xie, K.Liu, F.L.Gu, Y.Aoki
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 112(1) Pages: 230-239
- DOI
  10.1002/qua.23230
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007, KAKENHI-PROJECT-23245005
[Journal Article] An analytical approach to predict high-spin stability of conjugated hydrocarbon radical polymers using minimized mixing nonbonding molecular orbitals2012
- Author(s)
  X. Zhu, and Y. Aoki
- Journal Title
  
  Current Physical Chemistry
  
  Volume: in press
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] 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 Challenge2012
- Author(s)
  Y. Aoki, and F. L. Gu
- Journal Title
  
  International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009)
  
  Volume: 1504（1） Pages: 647-650
- DOI
  10.1063/1.4771778
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Geometry Optimization for Large Systems by the Elongation Method2012
- Author(s)
  K. Liu, J. Korchowiec, F. L. Gu, and Y. Aoki
- Journal Title
  
  Theor. Chem. Acc.
  
  Volume: 131
- DOI
  10.1007/s00214-012-1277-9
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Efficient algorithm for computing orbital energies within elongation method2012
- Author(s)
  O.Loboda, F.L.Gu, A.Pomogaeva, M.Makowski, Y.Aoki
- Journal Title
  
  International Conference of Computational Methods in Sciences and Engineering 2009, AIP Proceedings
  
  Volume: (In press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Efficient algorithm for computing orbital energies within elongation method2012
- Author(s)
  O.Loboda, F.L.Gu, A.Pomogaeva, M.Makowski, Y.Aoki
- Journal Title
  
  International Conference of Computational Methods in Sciences and Engineering 2009, AIP Proceedings
  
  Volume: (In press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Efficient algorithm for computing orbital energies within elongation method2012
- Author(s)
  O. Loboda, F. L. Gu, A. Pomogaeva, M. Makowski, and Y. Aoki
- Journal Title
  
  International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009)
  
  Volume: 1504（1） Pages: 544-547
- DOI
  10.1063/1.4771755
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23245005
[Journal Article] Guidelines proposed for designing organic ferromagnets by using quantum chemical approach2011
- Author(s)
  S.Onitsuka, Y.Aoki
- Journal Title
  
  Theor.Chem.Acc.
  
  Volume: 130(4-6) Pages: 789-806
- DOI
  10.1007/s00214-011-1037-2
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007, KAKENHI-PROJECT-23245005
[Journal Article] Dressed TDDFT Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes2011
- Author(s)
  G. Mazur, M. Makowski, R. l. Wlodarczyk, and Y. Aoki
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 111(4) Pages: 819-825
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Guidelines proposed for designing organic ferromagnets by using quantum chemical approach2011
- Author(s)
  S. Onitsuka, and Y. Aoki
- Journal Title
  
  Theor. Chem. Acc
  
  Volume: 130(4-6) Pages: 789-806
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Dressed TDDFT Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes2011
- Author(s)
  G.Mazur, M.Makowski, R.l.Wlodarczyk, Y.Aoki
- Journal Title
  
  Int.J.Quantum Chem.
  
  Volume: 114(4) Pages: 819-825
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Dressed TDDFT Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes2011
- Author(s)
  G.Mazur, M.Makowski, R.l.Wlodarczyk, Y.Aoki
- Journal Title
  
  Int.J.Quantum Chem. 111(4)
  
  Pages: 819-825
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Highly accurate O(N) method for delocalized systems2011
- Author(s)
  Y. Aoki, O. Loboda, K. Liu, M. A. Makowski, and F. L. Gu
- Journal Title
  
  Theor. Chem. Acc.
  
  Volume: 130(4-6) Pages: 595-608
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Dressed TDDFT Study of Low-Lying Electronic Excited Statesin Selected Linear Polyenes and Diphenylopolyenes2011
- Author(s)
  G.Mazur, M.Makowski, R.l.Wlodarczyk, Y.Aoki
- Journal Title
  
  Int.J.Quantum Chem.
  
  Volume: 114(4) Pages: 819-825
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Highly accurate O(N) method for delocalized systems2011
- Author(s)
  Y.Aoki, O.Loboda, K.Liu, M.A.Makowski, F.L.Gu
- Journal Title
  
  Theor.Chem.Acc.
  
  Volume: 130(4-6) Pages: 595-608
- DOI
  10.1007/s00214-011-1011-z
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09F09239, KAKENHI-PROJECT-21655007, KAKENHI-PROJECT-23245005
[Journal Article] Elongation Method for Linear Scaling2010
- Author(s)
  Y.Aoki, F.L.Gu
- Journal Title
  
  AIP full paper of the ICCMSE 2009 (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Linear-scaled excited state calculations at Linear Response Time-Dependent Hartree-Fock theory2010
- Author(s)
  M. Miura and Y. Aoki
- Journal Title
  
  Mol. Phys
  
  Volume: 108(2) Pages: 205-210
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Elongation Cutoff Technique at Kohn-Sham Level of Theory2010
- Author(s)
  J.Korchowiec, P.D.Silva, M.Makowski, F.L.Gu, Y.Aoki
- Journal Title
  
  Int.J.Quantum Chem.
  
  Volume: 110(12) Pages: 2130-2139
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Elongation Method for Linear Scaling2010
- Author(s)
  Y.Aoki, F.L.Gu
- Journal Title
  
  AIP full paper of the ICCMSE 2009 (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Theoretical Study on Nonlinear Optical Properties of the Li+[calix[4]pyrrole]Li-Dimer, Trimer and its Polymer with Diffuse Excess Electrons2010
- Author(s)
  G.-T.Yu, W.Chen, F.L.Gu, Y.Aoki
- Journal Title
  
  J. Comput. Chem. 31(4)
  
  Pages: 863-870
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field2010
- Author(s)
  Y.Orimoto, F.L.Gu, J.Korchowiec, A.Imamura, Y.Aoki
- Journal Title
  
  Theor.Chem.Acc. 125(3-6)
  
  Pages: 493-501
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Elongation Cutoff Technique at Kohn-Sham Level of Theory2010
- Author(s)
  J.Korchowiec, P.Silva, M.Makowski, F.L.Gu, Y.Aoki
- Journal Title
  
  Int. J. Quantum Chem. (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems2010
- Author(s)
  A.Pomogaeva, M.Springborg, B.Kirtman, F.L.Gu, Y.Aoki
- Journal Title
  
  Proceedings of the ICCMSE 2009 (in press)
  
  Pages: 30-33
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] L. K. Yan, A. Pomogaeva, F. L. Gu, and Y. Aoki2010
- Author(s)
  L. K. Yan, A. Pomogaeva, F. L. Gu, and Y. Aoki
- Journal Title
  
  Theor. Chem. Acc
  
  Volume: 125(3-6) Pages: 511-520
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Linear-scaled excited state calculations at Linear Response Time-Dependent Hartree-Fock theory2010
- Author(s)
  M.Miura, Y.Aoki
- Journal Title
  
  Mol. Phys. 108(2)
  
  Pages: 205-210
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Elongation Cutoff Technique at Kohn-Sham Level of Theory2010
- Author(s)
  J.Korchowiec, P.D.Silva, M.Makowski, F.L.Gu, Y.Aoki
- Journal Title
  
  Int.J.Quantum Chem.
  
  Volume: 110(12) Pages: 2130-2139
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field2010
- Author(s)
  Y. Orimoto, F. L. Gu, J. Korchowiec, A. Imamura, and Y. Aoki
- Journal Title
  
  Theor. Chem. Acc
  
  Volume: 125(3-6) Pages: 493-501
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Efficient algorithm for computing orbital energies within elongation method2010
- Author(s)
  O.Loboda, F.L.Gu, A.Pomogaeva, M.Makowski, Y.Aoki
- Journal Title
  
  Proceedings of the ICCMSE 2009 (in press)
  
  Pages: 34-37
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Linear-scaled excited state calculations at Linear Response Time-Dependent Hartree-Fock theory2010
- Author(s)
  M. Miura, Y. Aoki
- Journal Title
  
  Mol.Phys. 108(2)
  
  Pages: 205-210
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field2010
- Author(s)
  Y.Orimoto, F.L.Gu, J.Korchowiec, A.Imamura, Y.Aoki
- Journal Title
  
  Theor. Chem. Acc. 125(3-6)
  
  Pages: 493-501
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Linear-scaled excited state calculations at Linear Response Time-Dependent Hartree-Fock theory2010
- Author(s)
  M.Miura, Y.Aoki
- Journal Title
  
  Mol.Phys. 108(2)
  
  Pages: 205-210
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Linear-scaled excited state calculations at Linear Response Time-Dependent Hartree-Fock theory2010
- Author(s)
  M.Miura, Y.Aoki
- Journal Title
  
  Mol.Phys. 108(2)
  
  Pages: 205-210
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Elongation Cutoff Technique at Kohn-Sham Level of Theory2010
- Author(s)
  J. Korchowiec, P. D. Silva, M. Makowski, F. L. Gu, and Y. Aoki
- Journal Title
  
  Int. J. Quantum Chem
  
  Volume: 110(12) Pages: 2130-2139
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2, 1, 3-chalcogendiazoles by the elongation method2010
- Author(s)
  A.Pomogaeva, F.L.Gu, A.Imamura, Y.Aoki
- Journal Title
  
  Theor. Chem. Acc. 125(3-6)
  
  Pages: 453-460
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Elongation Cutoff Technique at Kohn-Sham Level of Theory2010
- Author(s)
  J.Korchowiec, P.D.Silva, M.Makowski, F.L.Gu, Y.Aoki
- Journal Title
  
  Int.J.Quantum Chem. 110(12)
  
  Pages: 2130-2139
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method2010
- Author(s)
  L.K.Yan, A.Pomogaeva, F.L.Gu, Y.Aoki
- Journal Title
  
  Theor. Chem. Acc. 125(3-6)
  
  Pages: 511-520
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] 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 Challenge2010
- Author(s)
  Y.Aoki, F.L.Gu
- Journal Title
  
  Proceedings of the ICCMSE 2009 (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method2010
- Author(s)
  A.Pomogaeva, F.L.Gu, A.Imamura, Y.Aoki
- Journal Title
  
  Theor.Chem.Acc. 125(3-6)
  
  Pages: 453-460
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method2010
- Author(s)
  L.K.Yan, A.Pomogaeva, F.L.Gu, Y.Aoki
- Journal Title
  
  Theor.Chem.Acc. 125(3-6)
  
  Pages: 511-520
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2, 12010
- Author(s)
  A. Pomogaeva, F. L. Gu, A. Imamura, and Y. Aoki
- Journal Title
  
  3-chalcogendiazoles by the elongation method, Theor. Chem. Acc
  
  Volume: 125(3-6) Pages: 453-460
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Describing Electron Correlation Effects in the Framework of the Elongation Method-Elongation-MP2 : Formalism2009
- Author(s)
  M. Makowski, J. Korchowiec, F. L. Gu, and Y. Aoki
- Journal Title
  
  Implementation and Efficiency, J. Comput. Chem
  
  Volume: 31(8) Pages: 1733-1740
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties2009
- Author(s)
  M.Miura, Y.Aoki
- Journal Title
  
  J.Comput.Chem. 30(14)
  
  Pages: 2213-2230
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties2009
- Author(s)
  M.Miura, Y.Aoki
- Journal Title
  
  J.Comput.Chem. 30(14)
  
  Pages: 2213-2230
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Describing Electron Correlation Effects in the Framework of the Elongation Method-Elongation-MP2 : Formalism, Implementation and Efficiency2009
- Author(s)
  M.Makowski, J.Korchowiec, F.L.Gu, Y.Aoki
- Journal Title
  
  J.Comput.Chem. 31(8)
  
  Pages: 1733-1740
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties2009
- Author(s)
  M. Miura and Y. Aoki
- Journal Title
  
  J. Comput. Chem
  
  Volume: 30(14) Pages: 2213-2230
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method2009
- Author(s)
  W.Chen, G.-T.Yu, F.L.Gu, Y.Aoki
- Journal Title
  
  Chem. Phys. Lett. 474(1-3)
  
  Pages: 175-179
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Band Structures Built by the Elongation Method2009
- Author(s)
  A.Pomogaeva, M.Springborg, B.Kirtman, F.L.Gu, Y.Aoki
- Journal Title
  
  J.Chem.Phys. 130(19)
  
  Pages: 1941061-1941068
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties2009
- Author(s)
  M.Miura, Y.Aoki
- Journal Title
  
  J. Comput. Chem. 30(14)
  
  Pages: 2213-2230
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] The Nitrogen Edge-Doped Effect on the Static First Hyperpolarizability of the Supershort Single-Walled Carbon Nanotube2009
- Author(s)
  H. -L. Xu, F. -F. Wang, Z. -R. Li, B. -Q. Wang, D. Wu, W. Chen, G. -T. Yu, F. L. Gu, Y. Aoki
- Journal Title
  
  J. Comput. Chem. in press
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties2009
- Author(s)
  M. Miura, Y. Aoki
- Journal Title
  
  J. Comput. Chem. in press
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Elongation Cutoff Technique Armed with Quantum Fast Multipole Method for Linear Scaling2009
- Author(s)
  J. Korchowiec, J. Lewandowski, M. Makowski, F. L. Gu, and Y. Aoki
- Journal Title
  
  J. Comput. Chem
  
  Volume: 3(15) Pages: 2515-2525
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Theoretical Study on Static(Hyper)polarizabilities for Polyimide by the Elongation Finite-Field Method2009
- Author(s)
  G.-T.Yu, W.Chen, F.L.Gu, Y.Orimoto, Y.Aoki
- Journal Title
  
  Mol. Phys. 107(1)
  
  Pages: 81-87
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Band Structures Built by the Elongation Method2009
- Author(s)
  A.Pomogaeva, M.Springborg, B.Kirtman, F.L.Gu, Y.Aoki
- Journal Title
  
  J. Chem. Phys. 130(19)
  
  Pages: 1941061-8
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method2009
- Author(s)
  W.Chen, G.-T.Yu, F.L.Gu, Y.Aoki
- Journal Title
  
  Chem.Phys.Lett. 474(1-3)
  
  Pages: 175-179
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] 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 Challenge2009
- Author(s)
  Y.Aoki, F.L.Gu
- Journal Title
  
  International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009) (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Elongation Method for Calculating Excited States of Aromatic Molecules Embedded in Polymers2009
- Author(s)
  V. Pomogaev, F. L. Gu, A. Pomogaeva, and Y. Aoki
- Journal Title
  
  Int. J. Quantum Chem.
  
  Volume: 109(6) Pages: 1328-1340
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Elongation Cutoff Technique Armed with Quantum Fast Multipole Method for Linear Scaling2009
- Author(s)
  J.Korchowiec, J.Lewandowski, M.Makowski, F.L.Gu, Y.Aoki
- Journal Title
  
  J. Comput. Chem. 3(15)
  
  Pages: 2515-2525
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Elongation Method for Calculating Excited States of Aromatic Molecules Embedded in Polymers2009
- Author(s)
  V.Pomogaev, F.L.Gu, A.Pomogaeva, Y.Aoki
- Journal Title
  
  Int.J.Quantum Chem. 109(6)
  
  Pages: 1328-1340
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Efficient algorithm for computing orbital energies within elongation method2009
- Author(s)
  O. Loboda, F. L. Gu, A. Pomogaeva, M. Makowski, and Y. Aoki
- Journal Title
  
  International Conference of Computational Methods in Sciences and Engineering 2009
  
  Volume: in press
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and BN/C Heterostructured Single-Wall Nanotubes by the Elongation Method2009
- Author(s)
  W.Chen, G.-T.Yu, F.L.Gu, Y.Aoki
- Journal Title
  
  J.Phys.Chem.C 113(19)
  
  Pages: 8447-8454
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods2009
- Author(s)
  V. Pomogaev, A. Pomogaeva and Y. Aoki
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 113(8) Pages: 1429-1433
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Elongation Cutoff Technique Armed with Quantum Fast Multipole Method for Linear Scaling2009
- Author(s)
  J.Korchowiec, J.Lewandowski, M.Makowski, F.L.Gu, Y.Aoki
- Journal Title
  
  J.Comput.Chem. 3(15)
  
  Pages: 2515-2525
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Elongation Cutoff Technique Armed with Quantum Fast Multipole Method for Linear Scaling2009
- Author(s)
  J. Korchowiec, J. Lewandowski, M. Makowski, F. L. Gu, Y. Aoki
- Journal Title
  
  J. Comput. Chem. in press
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Band Structures Built by the Elongation Method2009
- Author(s)
  A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki
- Journal Title
  
  J. Chem. Phys
  
  Volume: 130(19) Pages: 1941061-8
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Efficient algorithm for computing orbital energies within elongation method2009
- Author(s)
  O.Loboda, F.L.Gu, A.Pomogaeva, M.Makowski, Y.Aoki
- Journal Title
  
  International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE2009) (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Theoretical Study on Static (Hyper) polarizabilities for Polyimide by the Elongation Finite-Field Method2009
- Author(s)
  G.-T.Yu, W.Chen, F.L.Gu, Y.Orimoto, Y.Aoki
- Journal Title
  
  Mol.Phys. 107(1)
  
  Pages: 81-87
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods2009
- Author(s)
  V. Pomogaev, Y. Aoki, A. Pomogaeva
- Journal Title
  
  J. Phys. Chem. A 113(8)
  
  Pages: 1429-1433
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Elongation Method for Linear Scaling2009
- Author(s)
  Y.Aoki, F.L.Gu
- Journal Title
  
  AIP (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Elongation Method for Calculating Excited States of Aromatic Molecules Embedded in Polymers2009
- Author(s)
  V.Pomogaev, F.L.Gu, A.Pornogaeva, Y.Aoki
- Journal Title
  
  Int. J. Quantum Chem. 109(6)
  
  Pages: 1328-1340
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] The Nitrogen Edge-Doped Effect on the Static First Hyperpolarizability of the Supershort Single-Walled Carbon Nanotube2009
- Author(s)
  H.-L.Xu, F.-F.Wang, Z.-R.Li, B.-Q.Wang, D.Wu, W.Chen, G.-T.Yu, F.L.Gu, Y.Aoki
- Journal Title
  
  J. Comput. Chem. 30(7)
  
  Pages: 1128-1134
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems2009
- Author(s)
  A.Pomogaeva, M.Springborg, B.Kirtman, F.L.Gu, Y.Aoki
- Journal Title
  
  International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009) (in press)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Theoretical Study on Nonlinear Optical Properties of the Li+[ calix[ 4] pyrrole] Li-Dimer2009
- Author(s)
  G.-T. Yu, W. Chen, F. L. Gu, and Y. Aoki
- Journal Title
  
  Trimer and its Polymer with Diffuse Excess Electrons, J. Comput. Chem
  
  Volume: 31(4 Pages: 863-870
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Theoretical Study on Static (Hyper)polarizabilities for polyimide by the Elongation Finite-Field Method2009
- Author(s)
  G. -T. Yu, W. Chen, F. L. Gu, Y. Orimoto, Y. Aoki
- Journal Title
  
  Mol. Phys. in press
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and BN/C Heterostructured Single-Wall Nanotubes by the Elongation Method2009
- Author(s)
  W.Chen, G.-T.Yu, F.L.Gu, Y.Aoki
- Journal Title
  
  J. Phys. Chem. C 113(19)
  
  Pages: 8447-8454
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method2009
- Author(s)
  W. Chen, G.-T. Yu, F. L. Gu, and Y. Aoki
- Journal Title
  
  Chem. Phys. Lett
  
  Volume: 474(1-3) Pages: 175-179
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and BN/C Heterostru ctured Single-Wall Nanotubes by the Elongation Method2009
- Author(s)
  W. Chen, G. -T. Yu, F. L. Gu, Y. Aoki
- Journal Title
  
  J. Phys. Chem. in press
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Theoretical Study on Static(Hyper) polarizabilities for Polyimide by the Elongation Finite-Field Method2009
- Author(s)
  G.-T. Yu, W. Chen, F. L. Gu, Y. Orimoto, and Y. Aoki
- Journal Title
  
  Mol. Phys
  
  Volume: 107(1) Pages: 81-87
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Theoretical Study on Nonlinear Optical Properties of the Li+[calix[4]pyrrole]Li-Dimer, Trimer and its Polymer with Diffuse Excess Electrons2009
- Author(s)
  G.-T.Yu, W.Chen, F.L.Gu, Y.Aoki
- Journal Title
  
  J.Comput.Chem. 31(4)
  
  Pages: 863-870
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and BN/C Heterostructured Single-Wall Nanotubes by the Elongation Method2009
- Author(s)
  W. Chen, G.-T. Yu, F. L. Gu, and Y. Aoki
- Journal Title
  
  J. Phys. Chem. C
  
  Volume: 113(19) Pages: 8447-8454
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Describing Electron Correlation Effects in the Framework of the Elongation Method-Elongation-MP2 : Formalism, Implementation and Efficiency2009
- Author(s)
  M.Makowski, J.Korchowiec, F.L.Gu, Y.Aoki
- Journal Title
  
  J. Comput. Chem. 31(8)
  
  Pages: 1733-1740
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Absorption spectra of estradiol and tryptophan constructed by the statistical and elongation methods2009
- Author(s)
  V.Pomogaev, A.Pomogaeva, Y.Aoki
- Journal Title
  
  J.Phys.Chem.A 113(8)
  
  Pages: 1429-1433
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems2009
- Author(s)
  A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki
- Journal Title
  
  International Conference of Computational Methods in Sciences and Engineering 2009
  
  Volume: in press
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21655007
[Journal Article] Describing Electron Correlation Effects in the Framework of the Elongation Method-Elongation-MP2 : Formalism, Implementation and Efficiency2009
- Author(s)
  M. Makowski, J. Korchowiec, F. L. Gu, Y. Aoki
- Journal Title
  
  J.Comput.Chem. 31(8)
  
  Pages: 1733-1740
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Lithium Salt Electride with an Excess Electron Pair#A Class of Nonlinear Optical Molecules for Extraordinary First Hyperpolarizability2008
- Author(s)
  F. Ma, Z. -R. Li, H. -L. Xu, Z. -J. Li, Z. -S. Li, Y. Aoki, F. L. Gu
- Journal Title
  
  J. Phys. Chem. 112
  
  Pages: 11462-11467
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Efficient analytical approach for predicting the Peierls distortion in molecular crystals2008
- Author(s)
  A. Pomogaeva, B. Kirtman, F. L. Gu, Y. Aoki
- Journal Title
  
  J. Chem. Phys. 128
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Efficient analytical approach for predicting the Peierls distortion in molecular crystals2008
- Author(s)
  M.Miura, Y.Orimoto, Y.Aoki
- Journal Title
  
  Phys.Rev.B 77(16)
  
  Pages: 1651051-16510512
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Elongation Method for Calculating Excited States of Aromatic Molecules Embedded in Polymers2008
- Author(s)
  V. Pomogaev, F. L. Gu, A. Pomogaeva, Y. Aoki
- Journal Title
  
  Int. J. Quantum Chem. 109(6)
  
  Pages: 1328-1340
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Band Structure of Polymer Extracted from Oligomer Calculateons2008
- Author(s)
  A. Pomogaeva, B. Kirtman, F. L. Gu, Y. Aoki
- Journal Title
  
  J.Chem.Phys 128
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Band structure built from oligomer calculations2008
- Author(s)
  A. Pomogaeva, B. Kirtman, F. L. Gu, Y. Aoki
- Journal Title
  
  J.Chem.Phys. 128(7)
  
  Pages: 0741091-7
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] 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 Complexants2008
- Author(s)
  F. -F. Wang, Z. -R. Li, D. Wu, B. -Q. Wang, Z. -J. Li, W. Chen, G. -T. Yu, F. L. Gu, Y. Aoki
- Journal Title
  
  J. Phys. Chem. B 112(4)
  
  Pages: 1090-1094
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Band structure built from oligomer calculations2008
- Author(s)
  A.Pomogaeva, B.Kirtman, F.L.Gu, Y.Aoki
- Journal Title
  
  J.Chem.Phys. 128(7)
  
  Pages: 741091-741097
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Efficient analytical approach for predicting the Peierls distortion in molecular crystals2007
- Author(s)
  M. Miura, Y. Orimoto, Y. Aoki
- Journal Title
  
  Phys. Rev. B 77(16)
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Band Structure of Polymer Extracted from Oligomer Calculations, Computation in Modern Science and Engineering2007
- Author(s)
  A.Pomogaeva, F.L.Gu, B.Kirtman, Y.Aoki
- Journal Title
  
  Proceedings of the ICCMSE 2007 963(2)
  
  Pages: 118-121
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] 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 DNA2007
- Author(s)
  Y. Orimoto, F. L. Gu, A. Imamura, Y. Aoki
- Journal Title
  
  J.Chem.Phys 126
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzene2007
- Author(s)
  M.Miura, Y.Aoki, B.Champagne
- Journal Title
  
  J.Chem.Phys. 127(8)
  
  Pages: 841031-8410316
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] 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 DNA2007
- Author(s)
  Y. Orimoto, F. L. Gu, A. Imamura, Y. Aoki
- Journal Title
  
  J.Chem.Phys. 126(21)
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Theoretical studies on the adsorption of Si and C chains onto the unfaulted and faulted Si (111) surface2007
- Author(s)
  R.Zhang, W.Q.Tian, F.L.Gu, Y.Aoki
- Journal Title
  
  J.Phys.Chem.C 111(17)
  
  Pages: 6350-6356
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Elongation Method Applied to Aperiodic Systems-Random Polypeptides, High Spin Alignment, Polymer in Solvent, and DNA2007
- Author(s)
  Y. Aoki, F. L. Gu, Y. Orimoto, S. Suhai, A. Imamura
- Journal Title
  
  Computational Methods in Science and Engineering : Theory and Computation : Old Problems and New Challenge, Lectures Presented at the ICCMSE 2007 963(1)
  
  Pages: 120-137
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Parallelization Efficiency of the Elongation Method and its Application to NLO Design for Urea Crystal2007
- Author(s)
  S.Ohnishi, F.L.Gu, K.Naka, Y.Aoki
- Journal Title
  
  Computing Letters 3(4)
  
  Pages: 231-241
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Nonlinear optical properties of polydiacetylene with donor-acceptor substitution block2007
- Author(s)
  S. Ohnishi, Y. Orimoto, F. L. Gu, Y. Aoki
- Journal Title
  
  J.Chem.Phys 127
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Strong Electron Correlation Effects on First- and Second-order Hyperpolarizabilities in Zwitterionic σ-conjugated Systems : its Dependence on Substituents, Conformations, Spacer Size, and Basis Sets2007
- Author(s)
  Y.Orimoto, Y.Aoki
- Journal Title
  
  J.Phys.Chem.A 111(33)
  
  Pages: 8241-8249
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Nonlinear optical properties of polydiacetylene with donor-acceptor substitution block2007
- Author(s)
  S.Ohnishi, Y.Orimoto, F.L.Gu, Y.Aoki
- Journal Title
  
  J.Chem.Phys. 127(8)
  
  Pages: 847021-8470211
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] 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 DNA2007
- Author(s)
  Y.Orimoto, F.L.Gu, A.Imamura, Y.Aoki
- Journal Title
  
  J.Chem.Phys. 126(21)
  
  Pages: 2151041-2151047
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Elongation Method Applied to Aperiodic Systems - Random Polypeptides, High Spin Alignment, Polymer in Solvent, and DNA, Computational Methods in Science and Engineering : Theory and Computation : Old Problems and New Challenge2007
- Author(s)
  Y.Aoki, F.L.Gu, Y.Orimoto, S.Suhai, A.Imamura
- Journal Title
  
  Lectures Presented at the ICCMSE 2007 963(1)
  
  Pages: 120-137
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Structures and Large NLO Responses of New Electrides : Li-doped Fluorocarbon Chain2007
- Author(s)
  H.-L.Xu, Z.-R.Li, D.Wu, B.-Q.Wang, Y.Li, F.L.Gu, Y.Aoki
- Journal Title
  
  J.Am.Chem.Soc. 129(10)
  
  Pages: 2967-2970
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19350012
[Journal Article] Shape effect on the large first hyperpolarizability of alkalide systems : Li+(NH3)4M-(M=Li, Na and K)2006
- Author(s)
  Y.-Q.Jing, Z.-R.Li, D.Wu, Y.Li, B.-Q.Wang, F.L.Gu, Y.Aoki
- Journal Title
  
  Chem Phys Chem (in press)
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] Ab Initio MO Analysis of Interaction Paths between Radicals in Ferromagnetic Organic Systems2006
- Author(s)
  Y.Orimoto, T.Imai, K.Naka, Y.Aoki
- Journal Title
  
  J.Phys.Chem.A 110(17)
  
  Pages: 5803-5808
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] Effciency and accuracy of the elongation method as applied to the electronic structures of large systems2006
- Author(s)
  M.Makowski, J.Korchowiecc, F.L.Gu, Y.Aoki
- Journal Title
  
  J.Comp.Chem. (in press)
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] Binary Clusters AuPt and Au6Pt : Structure and Reactivity within Density Functional Theory2006
- Author(s)
  W.Q.Tian, M.Ge, F-.L.Gu, T.Yamada, Y.Aoki
- Journal Title
  
  J.Phys.Chem.A (in press)
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] Nonlinear Optical Properties of Alkalides Li+(calix[4]pyrrole)M-(M=Li, Na and Kl) : Alkali Anion Atomic Number Dependence2006
- Author(s)
  W.Chen, Z.Li, C.Sun, F.L.Gu, Y.Aoki
- Journal Title
  
  J.Am.Chem.Soc.Communication 128
  
  Pages: 1072-1073
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] Royal-crown-shaped electride Li3-N3-Be containing two superatoms : new knowledge on aromaticity2006
- Author(s)
  Z.-R.Li, F.-F.Wang, D.Wu, Y.Li, W.Chen, X.-Y.Sun, F.L.Gu, Y.Aoki
- Journal Title
  
  J.Comp.Chem. 27
  
  Pages: 986-993
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] Analytical Method for Predicting Ferromagnetic Properties of Benzyl-Radical Polymers Based on NBMO Theory2006
- Author(s)
  Y.Orimoto, Y.Aoki
- Journal Title
  
  J.Chem.Theor.Comp. 2(3)
  
  Pages: 786-796
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] 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 crystals2006
- Author(s)
  F.L.Gu, M.Guillaume, E.Botek, B.Champagne, F.Castet, L.Ducasse, Y.Aoki
- Journal Title
  
  Journal Chemical Modeling in Science and Engineering (in press)
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] Molecular design of pi-conjugated single-chain electronically conductive polymer2006
- Author(s)
  A.Imamura, Y.Aoki
- Journal Title
  
  Int.J.Quantum Chem. 106
  
  Pages: 1924-1933
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] Quantum-Chemical Approach to the Solvatochromic Transition in Polysilane Derivatives2006
- Author(s)
  Y.Orimoto, Y.Aoki
- Journal Title
  
  J.Polym.Sci.Part B : Polymer Physics 44(1)
  
  Pages: 119-133
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] Elongation method for linear scaling SCF calculations of polymers2006
- Author(s)
  J.Korchowiec, F.L.Gu, Y.Aoki
- Journal Title
  
  Journal Chemical Modeling in Science and Engineering (in press)
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] 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 Polarizabilities2006
- Author(s)
  Feng Long Gu, Akira Imamura, Yuriko Aoki
- Journal Title
  
  Imperial College Press(edited by G.Maroulis) (in press)
- Description
  「研究成果報告書概要(欧文)」より
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] Elongation Method with Cut-off Technique for Linear SCF Scaling2005
- Author(s)
  J.Korchowiec, F.L.Gu, A.Imamura, B.Kirtman, Y.Aoki
- Journal Title
  
  Int.J.Quantum Chem. 102
  
  Pages: 785-794
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] NBO-Based CI/MP Through-Space/Bond Interaction Analysis and its Application to Stereoelectronic Effects in SN2 Reactions2005
- Author(s)
  Y.Orimoto, K.Naka, Y.Aoki
- Journal Title
  
  Int.J.Quantum Chem (in press)
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] NBO-Based CI/MP Through-Space/Bond Interaction Analysis and its Application to Stereoelectronic Effects in SN2 Reactions2005
- Author(s)
  Y.Orimoto, K.Naka, Y.Aoki
- Journal Title
  
  Int.J.Quantum Chem (in press)
- Data Source
  KAKENHI-PROJECT-16655009
[Journal Article] Elongation Method with Cut-off Technique for Linear SCF Scaling2005
- Author(s)
  J.Korchowiec, F.L.Gu, A.Imamura, B.Kirtman, Y.Aoki
- Journal Title
  
  Int.J.Quantum Chem 102
  
  Pages: 785-794
- Data Source
  KAKENHI-PROJECT-16655009
[Journal Article] Calculation of Static(Hyper)Polarizabilities for p-Conjugated Donor/Acceptor Molecules and Block Co-Polymers by the Elongation Finite-Field Method2004
- Author(s)
  S.Ohnishi, F.L.Gu, K.Naka, A.Imamura, B.Kirtman, Y.Aoki
- Journal Title
  
  J.Phys.Chem.A 108
  
  Pages: 8478-8484
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] Calculation of Static (Hyper)Polarizabilities for p-Conjugated Donor/Acceptor Molecules and Block Co-Polymers by the Elongation Finite-Field Method2004
- Author(s)
  S.Ohnishi, F.L.Gu, K.Naka, A.Imamura, B.Kirtman, Y.Aoki
- Journal Title
  
  J.Phys.Chem.A 108
  
  Pages: 8478-8484
- Data Source
  KAKENHI-PROJECT-16655009
[Journal Article] Study on the optical and magnetic properties of C_<48>N_<12> azafullerene isomers2004
- Author(s)
  F.L.Gu, Z.Chen, H.Jiao, W.Q.Tian, Y.Aoki, W.Thiel, P.R.Schleyer
- Journal Title
  
  Phys.Chem.Chem.Phys. 6
  
  Pages: 4566-4570
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] 高分子にみられる協同現象的構造移転反応に対するミクロな立場からの解析2004
- Author(s)
  折本, 青木
- Journal Title
  
  高分子加工 53(10)
  
  Pages: 435-441
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] Study on the optical and magnetic properties of C_<48>N_<12> azafullerene isomers2004
- Author(s)
  F.L.Gu, Z.Chen, H.Jiao, W.Q.Tian, Y.Aoki, W.Thiel, P.R.Schleyer
- Journal Title
  
  Phys.Chem.Chem.Phys. 6
  
  Pages: 4566-4570
- Data Source
  KAKENHI-PROJECT-16655009
[Journal Article] A new localization scheme for the elongation method2004
- Author(s)
  F.L.Gu, Y.Aoki, J.Korchowiec, A.Imamura, B.Kirtman
- Journal Title
  
  J.Chem.Phys. 121
  
  Pages: 10385-10391
- Data Source
  KAKENHI-PROJECT-16655009
[Journal Article] An analytical molecular orbital approach in Tetrathiafulvalene Tetracyanoquinodimethane(TTF-TCNQ)2004
- Author(s)
  T.Tada, Y.Aoki, A.Imamura
- Journal Title
  
  Mol.Phys. 102
  
  Pages: 1891-1901
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] Elongation Method at Semi-empirical and ab initio Levels for Large Systems2004
- Author(s)
  Y.Aoki, F.L.Gu, J.Korchowiec
- Journal Title
  
  Lecture Series on Computer and Computational Sciences and Engineering 2004
  
  Pages: 775-778
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] An analytical molecular orbital approach in Tetrathiafulvalene Tetracyanoquinodimethane (TTF-TCNQ)2004
- Author(s)
  T.Tada, Y.Aoki, A.Imamura
- Journal Title
  
  Mol.Phys. 102
  
  Pages: 1891-1901
- Data Source
  KAKENHI-PROJECT-16655009
[Journal Article] Evaluation of Nonlinear Susceptibilities of 3-Methyl-4-nitropyridine 1-oxide Crystal : An Application of the Elongation Method to Nonlinear Optical Properties2004
- Author(s)
  F.L.Gu, B.Champagne, Y.Aoki
- Journal Title
  
  Lecture Series on Computer and Computational Sciences and Engineering 2004
  
  Pages: 779-782
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] 水素結合型アンモニアワイヤーに沿ったプロトン移動2004
- Author(s)
  青木
- Journal Title
  
  高分子 53(7)
  
  Pages: 512-512
- Data Source
  KAKENHI-PROJECT-14340185
[Journal Article] A new localization scheme for the elongation method2004
- Author(s)
  F.L.Gu, Y.Aoki, J.Korchowiec, A.Imamura, B.Kirtman
- Journal Title
  
  J.Chem.Phys. 121
  
  Pages: 10385-10391
- Data Source
  KAKENHI-PROJECT-14340185
[Presentation] 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2020
- Author(s)
  塩田知弥, 水上渉, 栃原浩, 柳生数馬, 鈴木孝将, 青木百合子
- Organizer
  日本物理学会2020年秋季大会
- Data Source
  KAKENHI-PROJECT-20H00588
[Presentation] Elucidation of the diffusion mechanism of PTCDA on Ge(001) using first principles calculations2019
- Author(s)
  T. Shiota, W. Mizukami, H. Tochihara, K. Yagyu, T. Suzuki, and Y. Aoki
- Organizer
  81st Okazaki Conference : Forefront of Measurement Technologies for Surface Chemistry and Physics in Real-Space, k-Space, and Real-Time
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] 第一原理計算によるGe(001)表面上でのPTCDA分子ホッピングの解析2019
- Author(s)
  塩田知弥，水上渉，栃原浩，柳生数馬，鈴木孝将，青木百合子
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] 高分子における量子化学計算2019
- Author(s)
  青木　百合子
- Organizer
  高分子東海シンポジウム
- Invited
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] 第一原理計算によるGe(001)表面上でのPTCDA分子拡散機構の解明2019
- Author(s)
  塩田知弥, 水上渉, 栃原浩, 柳生数馬, 鈴木孝将, 青木百合子
- Organizer
  第56回化学関連支部合同九州大会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] 直線炭素鎖分子Cumuleneの特異な螺旋状分子軌道―化学修飾による左右螺旋の分離と機能設計―2019
- Author(s)
  折本裕一，大川育子，青木百合子
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Elongation法によるDNA損傷修復解明のための見える化システムの構築2019
- Author(s)
  青木　百合子、折本　裕一
- Organizer
  2019年度九州大学オープンイノベーションワークショップ
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Ge(001)表面におけるPTCDA分子のホッピング過程の第一原理計算：協奏的機構と遷移状態構造2019
- Author(s)
  塩田知弥、水上渉、栃原浩、柳生数馬、鈴木孝将、青木百合子
- Organizer
  日本表面真空学会九州支部学術講演会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Linear-scaling two-ways elongation method for local perturbation on nanotubes/DNA2019
- Author(s)
  Y. Aoki, Y. Orimoto, and A. Pomogaeva
- Organizer
  Current Trends in Theoretical Chemistry VIII(CTTC 8)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] 高分子における量子化学計算2019
- Author(s)
  青木　百合子
- Organizer
  2018東海シンポジウム
- Invited
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] A linear scaling approach for efficient geometry optimization in perturbed DNAs2019
- Author(s)
  Y. Aoki, Y. Orimoto, and A. Pomogaeva
- Organizer
  The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC2019)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Geometry optimization of polymers via ONIOM based elongation method2019
- Author(s)
  Denis Mashkovtsev, 水上渉, Jacek Korchowiec, Anna Stachowicz-kusnierz, 青木百合子
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Computer-aided molecular design for DNA bulge recognition ligands by order-N elongation method2019
- Author(s)
  Y. Orimoto, A. Pomogaeva, K. Hisama, A. Yano, K. Miyagawa, K. Nakatani, and Y. Aoki
- Organizer
  The 46th International Symposium on Nucleic Acids Chemistry(ISNAC2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] 特異的な構造特性と電子状態を示す有限ナノリボンと有機太陽電池ワイヤへの応用2019
- Author(s)
  青木百合子，折本裕一
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] メタロセン触媒の高イソ選択的オレフィン重合反応の量子化学的機構解明 ―遷移状態構造における歪と緩和―2018
- Author(s)
  折本裕一, 白根聡, 青木百合子
- Organizer
  シンポジウム「化学反応経路探索のニューフロンティア2018」
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] ナノリボン末端修飾による構造転移に関する量子化学的研究―有機太陽電池ワイヤー設計に向けてー2018
- Author(s)
  青木百合子, 折本裕一
- Organizer
  シンポジウム「化学反応経路探索のニューフロンティア2018」
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Elongation method for efficient quantum chemistry calculations toward functional designs of bio/nano materials2018
- Author(s)
  青木　百合子, 水上　渉, 大川　育子, 折本　裕一
- Organizer
  第1回九州大学女性研究者ダイバーシティシンポジウム ―理工系分野―
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Efficient electronic states calculations by elongation method and its application to DNA, Nanotubes, and functional polymer design2018
- Author(s)
  Y. Aoki
- Organizer
  St. Petersburg State University
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Development of efficient elongation method toward locally perturbed aperiodic nano/bio systems2018
- Author(s)
  Y. Aoki, A. Pomogaeva, and Y. Orimoto
- Organizer
  7th JCS SYMPOSIUM
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Accelerating modeling of polymers: atomic charges via genetic algorithms2018
- Author(s)
  D. Mashkovtsev, W. Mizukami, and Y. Aoki
- Organizer
  三者連携シンポジウム 100年後の科学と社会を考える “数理・AI が解く未来～計算科学の展開と期待～”
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Improving the elongation method: intermediate electrostatic field for DNA and proteins via genetic algorithms2018
- Author(s)
  D. Mashkovtsev, W. Mizukami, J. Korchowiec, A. Stachowicz-kusnierz, and Y. Aoki
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] 高精度かつ効率的ナノチューブ表面反応の電子状態解析法2018
- Author(s)
  A. Pomogaeva, 折本裕一, 青木百合子
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Elongation method for efficient material design by quantum chemical calculations2018
- Author(s)
  Y. Aoki
- Organizer
  16-th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Ab Initio Electronic Structure Calculation of Polymononucleotide, a Model of B‐type DNA2018
- Author(s)
  Hiroyuki Teramae and Yuriko Aoki
- Organizer
  14th International Conference of Computational Methods in Sciences and Engineering(ICCMSE 2018)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] 光学スイッチ設計に向けたビオロゲン含有ポリマーのフォトエレクトロクロミズムに関する量子化学的研究2018
- Author(s)
  石本晃佑, 折本裕一, 青木百合子
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] 第一原理計算を用いた不均一ZieglerーNatta触媒のアルキル化過程の解析2018
- Author(s)
  坂上弘樹, 顔忍, 水上渉, 青木百合子
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] High throughput molecular design/exploration for DNA bulge/mismatch recognition: computational approach by elongation method2018
- Author(s)
  Y. Orimoto, A. Pomogaeva, A. Yano, K. Nakatani, and Y. Aoki
- Organizer
  The 45th International Symposium on Nucleic Acids Chemistry(ISNAC2018)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] 多階層Elongation構造最適化法によるDNAバルジ／ミスマッチ認識分子の効率探索と理論設計2018
- Author(s)
  折本裕一, A. Pomogaeva, 矢野綾香, 中谷和彦, 青木百合子
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] リパーゼのエナンチオ選択性の発現に関する量子化学的反応機構解析2018
- Author(s)
  汐見彩花, 折本裕一, 青木百合子
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Ab initio MO study of propylene polymerization by zirconocene/borate catalyst2018
- Author(s)
  Y. Orimoto, S. Shirane, and Y. Aoki
- Organizer
  16-th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] H2Oを介した O2一I- 間の電荷移動励起についての理論的研究2018
- Author(s)
  水上渉，薮下彰啓, 原田明, 青木百合子
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] モデルDNAのHartree-Fock計算(2)2018
- Author(s)
  寺前裕之, 青木百合子
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Mechanism of Highly Selective Olefin Polymerization by Metallocene Catalyst: Computational Approach2018
- Author(s)
  Yuuichi Orimoto, Satoru Shirane, and Yuriko Aoki
- Organizer
  IRCCS-JST CREST Joint Symposium
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Elongation法による生体高分子の効率的構造最適化および反応解析法2017
- Author(s)
  青木　百合子, 水上　渉, 伊藤　雅浩, 折本　裕一
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] メタロセン触媒重合の構造制御機構の解明と超効率的計算手法によるポリマー特性の解析2017
- Author(s)
  白根　聡, 折本　裕一, 青木　百合子
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Efficient quantum chemical method for functional material design2017
- Author(s)
  Yuriko Aoki
- Organizer
  The 10th International Conference on Computational Physics(ICCP10)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Selectivity of olefin polymerization with metallocene catalyst and the effects of producted polymers on its mechanism2017
- Author(s)
  Satoru Shirane, Yuuichi Orimoto, and Yuriko Aoki
- Organizer
  The 19th Cross Straits Symposium on Energy and Environmental Science and Technology(CSS-EEST19)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Efficient quantum chemical method for functional material design2017
- Author(s)
  Yuriko Aoki
- Organizer
  The 10th International Conference on Computational Physics (ICCP10)
- Place of Presentation
  Holiday Inn Macao (China)
- Year and Date
  2017-01-16
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Ab Initio Crystal Orbital Calculation of Electronic Structure of B-type model-DNA2017
- Author(s)
  Hiroyuki Teramae and Yuriko Aoki
- Organizer
  11th Triennial Congress of the World Association of Theoretical and Computational Chemists(WATOC 2017)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Elongation法を用いた化学反応計算とポテンシャル面のon the fly構築によるその高速化2017
- Author(s)
  水上　渉, 青木百合子
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Ab Initio Calculations on Polymononucleotide and Polydinucleotides as Model of B-type DNA Polymers2017
- Author(s)
  Hiroyuki Teramae and Yuriko Aoki
- Organizer
  11th European Conference on Theoretical and Computational Chemistry(EUCO-TCC 2017)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] モデルDNAのHartree-Fock計算2017
- Author(s)
  寺前　裕之, 青木　百合子
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] 第一原理計算によるPt-Rhバイメタリックナノ粒子触媒の物性評価2017
- Author(s)
  山本　瞳, 水上　渉, 木村　加奈, 北條　元, 青木　百合子, 永長久寛
- Organizer
  第120回触媒討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] 表面化学反応に対する第一原理遷移状態計算のガウス過程を用いた高速化2017
- Author(s)
  水上　渉, 青木　百合子
- Organizer
  第120回触媒討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Zr,Hfを導入した不均一系 Ziegler-Natta 触媒の理論化学的研究2017
- Author(s)
  坂上　弘樹, 水上　渉, 青木　百合子
- Organizer
  第120回触媒討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Computational design of DNAs: property control via elongation method2017
- Author(s)
  Yuuichi Orimoto and Yuriko Aoki
- Organizer
  The 44th International Symposium on Nucleic Acids Chemistry(ISNAC 2017)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] 生体分子の反応機構解明と機能設計を目指した量子化学的手法開発とその応用2017
- Author(s)
  折本　裕一, 汐見　彩花, 青木　百合子
- Organizer
  第11回分子科学討論会
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Linear-scaling elongation method for efficient search of the best functional polymers-applications to DNA2016
- Author(s)
  Yuriko Aoki and Yuuichi Orimoto
- Organizer
  Current Trends in Theoretical Chemistry VII
- Place of Presentation
  Jagiellonian University (Poland)
- Year and Date
  2016-09-04
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] An efficient NLO functional optimization by elongation method for nanotubes and DNA2016
- Author(s)
  Yuriko Aoki and Yuuichi Orimoto
- Organizer
  Stereodynamics 2016
- Place of Presentation
  Institute of Atomic and Molecular Sciences (Taiwan)
- Year and Date
  2016-11-06
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] スピン制約を導入したElongation法の開発2016
- Author(s)
  Wataru Mizukami and Yuriko Aoki
- Organizer
  第10回分子科学討論会
- Place of Presentation
  神戸ファッションマート (兵庫県神戸市)
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Modeling Molecular Interactions in Halogen-bonding Cocrystal2016
- Author(s)
  Wataru Mizukami and Yuriko Aoki
- Organizer
  International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems ( MSCRS2016 )
- Place of Presentation
  名古屋大学 (愛知県名古屋市)
- Year and Date
  2016-10-10
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Theoretical approach to the property and reaction design of DNA/proteins by through- space/bond interaction analysis and elongation method2016
- Author(s)
  Yuuichi Orimoto and Yuriko Aoki
- Organizer
  第43回国際核酸化学シンポジウム
- Place of Presentation
  熊本大学 (熊本県熊本市)
- Year and Date
  2016-09-27
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] 閉殻系および開殻系 Elongation 法の展開と機能性ナノワイヤへの応用2016
- Author(s)
  Yuriko Aoki, Wataru Mizukami, Yuuichi Orimoto, and Kai Liu
- Organizer
  第10回分子科学討論会
- Place of Presentation
  神戸ファッションマート (兵庫県神戸市)
- Year and Date
  2016-09-13
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] 酵素反応機構解明のための軌道相互作用解析法の開発と応用2016
- Author(s)
  Yuuichi Orimoto and Yuriko Aoki
- Organizer
  第10回分子科学討論会
- Place of Presentation
  神戸ファッションマート (兵庫県神戸市)
- Year and Date
  2016-09-13
- Data Source
  KAKENHI-PROJECT-16KT0059
[Presentation] Elongation Method for Functional Design of Nano-Baio Systems2015
- Author(s)
  Yuriko Aoki
- Organizer
  The 15th International Congress of Quantum Chemistry (ICQC)
- Place of Presentation
  Beijing (China)
- Year and Date
  2015-06-08
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] 光電変換ワイヤの効率的理論設計法と応用2015
- Author(s)
  Kouhei Kato, Yuuichi Orimoto, and Yuriko Aoki
- Organizer
  第９回分子化学討論会
- Place of Presentation
  東京工業大学 (東京都目黒区)
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Linear Scaling Method for Large Systems and its Applications to Nano-Bio Systems2015
- Author(s)
  Yuriko Aoki
- Organizer
  The 6th JCS International Symposium on Theoretical Chemistry (JCS-2015)
- Place of Presentation
  Bratislava (Slovak Republic)
- Year and Date
  2015-10-11
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] 相互作解析によるハロゲン結合をベースとした共結晶成過程の理解2015
- Author(s)
  Ken Matsubara, Wataru Mizukami, and Yuriko Aoki
- Organizer
  第９回分子化学討論会
- Place of Presentation
  東京工業大学 (東京都目黒区)
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] An efficient quantum chemical approach for material design2015
- Author(s)
  Yuriko Aoki
- Organizer
  2015 International Symposium for Advanced Materials Research (ISAMR 2015)
- Place of Presentation
  Sun Moon Lake (Taiwan)
- Year and Date
  2015-08-16
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] 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2015
- Author(s)
  青木百合子
- Organizer
  第12回稲盛フロンティア研究講演会
- Place of Presentation
  九州大学伊都キャンパス稲盛財団記念館(福岡市)
- Year and Date
  2015-01-23
- Invited
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Computational functional design of artificial DNAs: application of elongation method and through-space/bond interaction analysis2015
- Author(s)
  Yuuichi Orimoto, and Yuriko Aoki
- Organizer
  第４２回国際核酸化学シンポジウム
- Place of Presentation
  イーグレ姫路 (兵庫県姫路市)
- Year and Date
  2015-09-23
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] 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～2015
- Author(s)
  Yuuichi Orimoto, and Yuriko Aoki
- Organizer
  第９回分子化学討論会
- Place of Presentation
  東京工業大学 (東京都目黒区)
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] 大規模原子分子系に向けた効率的Elongation法の展開と応用2015
- Author(s)
  Yuriko Aoki, Kai Liu, Wataru Mizukami, and Yuuichi Orimoto
- Organizer
  第９回分子化学討論会
- Place of Presentation
  東京工業大学 (東京都目黒区)
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Analysis and modeling of molecular interactions in halogen-bonded cocrystal2015
- Author(s)
  Wataru Mizukami, Ken Matsubara, and Yuriko Aoki
- Organizer
  51st Symposium on Theoretical Chemistry(STC2015)
- Place of Presentation
  Potsdam (Germany)
- Year and Date
  2015-09-20
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Efficient NLO Calculations by Elongation Method2015
- Author(s)
  Yuriko Aoki
- Organizer
  The 15th International Congress of Quantum Chemistry (ICQC) Satellite Meeting
- Place of Presentation
  Nanjing (China)
- Year and Date
  2015-06-01
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Interaction of OH- with Xylan and Its Hydrated Complexes: Structures and Molecular Dynamics Study Using Elongation Method2015
- Author(s)
  Lin Jin, and Yuriko Aoki
- Organizer
  2015 International Symposium for Advanced Materials Research (ISAMR 2015)
- Place of Presentation
  Sun Moon Lake (Taiwan)
- Year and Date
  2015-08-16
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-13F03331
[Presentation] Theoretical design for NLO polymers2015
- Author(s)
  Yuriko Aoki
- Organizer
  2015 International Symposium for Advanced Materials Research (ISAMR 2015)
- Place of Presentation
  Sun Moon Lake (Taiwan)
- Year and Date
  2015-08-16
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Interaction of OH- with Xylan and Its Hydrated Complexes: Structures and Molecular Dynamics Study Using Elongation Method2015
- Author(s)
  Lin Jin, and Yuriko Aoki
- Organizer
  2015 International Symposium for Advanced Materials Research (ISAMR 2015)
- Place of Presentation
  Sun Moon Lake (Taiwan)
- Year and Date
  2015-08-16
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] 開殻分安定スピン状態予測のための結合性最Mixing(NB-MM)MO-ELG法2015
- Author(s)
  Xun Zhu, and Yuriko Aoki
- Organizer
  第９回分子化学討論会
- Place of Presentation
  東京工業大学 (東京都目黒区)
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Highly efficient electronic structure calculations of biomaterials for their functional design2015
- Author(s)
  Yuuichi Orimoto, and Yuriko Aoki
- Organizer
  2015 International Symposium for Advanced Materials Research (ISAMR 2015)
- Place of Presentation
  Sun Moon Lake (Taiwan)
- Year and Date
  2015-08-16
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] 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2014
- Author(s)
  Y. Furutani, X. Zhu, and Y. Aoki
- Organizer
  第14回高分子計算機科学研究会討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] 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2014
- Author(s)
  R. Tsutsui, K. Liu, Y. Orimoto, and Y. Aoki
- Organizer
  第14回高分子計算機科学研究会討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Elongation法による高分子の効率的構造最適化とNLO材料設計2014
- Author(s)
  Y. Aoki, S. Abe, R. Tsutsui, K. Liu, and F. L. Gu
- Organizer
  第14回高分子計算機科学研究会討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Highly effcient O(N) calculations of natural and artificial DNAs by elongation method2013
- Author(s)
  Y. Orimoto, K. Liu, and Y. Aoki
- Organizer
  第７回分子科学討論会
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Functional design of natural and artificial nucleic acids via ab initio order-N elongation method: computional approaches2013
- Author(s)
  Y. Orimoto, K. Liu, and Y. Aoki
- Organizer
  The 40th International Symposium on Nudeic Acids Chemistry
- Place of Presentation
  神奈川
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Functional properties and electronic states of metal included BN/C heteronanotubes by Elongation method2013
- Author(s)
  R. Tsutsui, K. Liu, Y. Orimoto, H. Honda, and Y. Aoki
- Organizer
  第７回分子科学討論会
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Insights into substituents and solvent effects on SN2 reaction by through space/bond interaction analysis2013
- Author(s)
  L. Jiang, Y. Orimoto, and Y. Aoki
- Organizer
  14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14)
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Intermediate field for the elongation method2013
- Author(s)
  P. Kuzniarowicz, Y. Aoki, A. Stachowicz, and J. Korchowiec
- Organizer
  Current Trends in Theoretical Chemistry VI
- Place of Presentation
  Krakow(Poland)
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Highly efficient quantum chemistry calculations of DNA for designing biomaterials2013
- Author(s)
  Y. Orimoto, P. Xie, K. Liu, and Y. Aoki
- Organizer
  14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14)
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] An efficient searching of optimized geometries for proteins and DNA by ELG-OPT method2013
- Author(s)
  Y. Aoki, K. Liu, P. Xie, and Y. Orimoto
- Organizer
  第７回分子科学討論会
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Elongation method for efficient and accurate calculations of large systems and applications to DNA, proteins, and nanotubes towards material design2013
- Author(s)
  Y. Aoki
- Organizer
  Current Trends in Theoretical Chemistry VI
- Place of Presentation
  Krakow(Poland)
- Invited
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Through-space/bond interaction analysis on NLO properties enhancement of molecular switches2013
- Author(s)
  L. Jiang, Y. Orimoto, and Y. Aoki
- Organizer
  第７回分子科学討論会
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] A quantum chemical study on cathode active materials of organc radical-molecules in secondary battery2013
- Author(s)
  Y. Furutani, Y. Orimoto, and Y. Aoki
- Organizer
  14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14)
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Development of open-shell elongation method and its application to ferromagnetic material design2013
- Author(s)
  X. Zhu, K. Liu, Y. Orimoto, and Y. Aoki
- Organizer
  第７回分子科学討論会
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Highly efficient analyses of I-M-I transition in quasi-1D metal complexes by elongation method2013
- Author(s)
  K. Liu, Y. Orimoto, and Y. Aoki
- Organizer
  第７回分子科学討論会
- Place of Presentation
  京都
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Functional properties of BN nanotubes by highly efficient Geometry optimization method2013
- Author(s)
  R. Tsutsui, K. Liu, Y. Orimoto, and Y. Aoki
- Organizer
  14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14)
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Theoretical study of solvent effects on spin-polarized molecular wire under electric field by open-shell Elongation method with the polarizable continuum model2012
- Author(s)
  X. Zhu, Y. Orimoto, F. L. Gu, and Y. Aoki
- Organizer
  28th Symposium on Chemical Kinetics and Dynamic
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Theoretical study of one-dimensional metalloporphyrin array using elongation method2012
- Author(s)
  S. Abe, K. Liu, Y. Orimoto, and Y. Aoki
- Organizer
  第６回分子科学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] A new ab-initio molecular dynamics method for aperiodic bio-polymer: Elongation-MD2012
- Author(s)
  P. Xie, Y. Orimoto, and Y. Aoki
- Organizer
  28th Symposium on Chemical Kinetics and Dynamics
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Elongation dynamics and local transition state search on reaction site2012
- Author(s)
  P. Xie, Y. Orimoto, K. Liu, Y. Yan, F. L. Gu, and Y. Aoki
- Organizer
  第６回分子科学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Hydration effects on DNA in water: theoretical ab initio study via elongation-PCM method2012
- Author(s)
  Y. Orimoto and Y. Aoki
- Organizer
  28th Symposium on Chemical Kinetics and Dynamics
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Theoretical study of the solvent effects on functional donor-nanowire-acceptor systems by Elongation method with polarized continuum model2012
- Author(s)
  H. Yang, Y. Orimoto, F. L. Gu, and Y. Aoki
- Organizer
  28th Symposium on Chemical Kinetics and Dynamics
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] A theoretical study on electronic structures of heteronanotubes by elongation method2012
- Author(s)
  R. Tsutsui, K. Liu, Y. Orimoto, F. L. Gu, and Y. Aoki
- Organizer
  第６回分子科学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Highly accurate and efficient quantum chemical method for nano-bio functional designs2012
- Author(s)
  Y. Aoki
- Organizer
  The 2nd International Symposium on Large-scale Computional Science and Engineering
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Development of elongation optimization method and local vibrational analysis2012
- Author(s)
  Y. Aoki, K. Liu, Y. Yan, Y. Orimoto, and F. L. Gu
- Organizer
  第６回分子科学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] High-efficient DNA electronic structure analysis by ab initio elongation method2012
- Author(s)
  Y. Orimoto, P. Xie, K. Liu, F. L. Gu, and Y. Aoki
- Organizer
  第６回分子科学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Stereoelectronic effects in organic reactions: Theoretical study based on through-space/bond interaction analysis2012
- Author(s)
  L. Jiang, Y. Orimoto, and Y. Aoki
- Organizer
  28th Symposium on Chemical Kinetics and Dynamics
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Elongation geometry optimization method for bio-molecule within polarizable continuum model2012
- Author(s)
  K. Liu and Y. Aoki
- Organizer
  28th Symposium on Chemical Kinetics and Dynamics
- Place of Presentation
  福岡
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Efficient serach for optimized geometry of whole system by elongation local optimization method2012
- Author(s)
  K. Liu, Y. Orimoto, F. L. Gu, and Y. Aoki
- Organizer
  第６回分子科学討論会
- Place of Presentation
  東京
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Development of Elongation Geometry Optimization Method2011
- Author(s)
  L.kai, F.L.Gu, Y.Aoki
- Organizer
  The 3rd Aisan Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Highly accurate linear scaling method-elongation method- and its applications to large systems2011
- Author(s)
  Y.Aoki, K.Liu, F.L.Gu
- Organizer
  ISTCP-VII
- Place of Presentation
  東京
- Year and Date
  2011-09-06
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Molecular design for donor-nanowire-acceptor photoelectric conversion materials by using elongation method2011
- Author(s)
  H.Yang, O.Lododa, F.L.Gu, Y.Aoki
- Organizer
  The 3rd Aisan Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] A highly accurate 3D-elongation method for Bio Systems2011
- Author(s)
  Y.Aoki
- Organizer
  The 51nd Sanibel Symposium
- Place of Presentation
  The King and Prince Golf & Beach Resort on St.Simons Island, Georgia
- Year and Date
  2011-02-28
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Highly accurate functional design of DNA/Nanotubes/Nanowires by efficient quantum chemical approach2011
- Author(s)
  Y. Aoki
- Organizer
  第六届国際理論化学分子模〓和生命科学研討会
- Place of Presentation
  広州
- Year and Date
  2011-11-13
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] NLO analysis of ladder-structure polydiacetylenes derivatives2011
- Author(s)
  L. Z. Kang, F. L. Gu and Y. Aoki
- Organizer
  The 3rd Asian Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-20
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Highly accurate functional design of DNA/Nanotubes/Nanowires by efficient quantum chemical approach2011
- Author(s)
  Y.Aoki
- Organizer
  ICCMSE 2011
- Place of Presentation
  Halkidiki (Greece)(招待講演)
- Year and Date
  2011-10-03
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Highly accurate functional design of DNA/Nanotubes/Nanowires by efficient quantum chemical approach2011
- Author(s)
  Y.Aoki
- Organizer
  第六届国際理論化学、分子模擬和生命科学研討会
- Place of Presentation
  広州(China)
- Year and Date
  2011-11-13
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Electric structures and molecular structures of polyynes2011
- Author(s)
  A. Imamura and Y. Aoki
- Organizer
  ISTCP-VII
- Place of Presentation
  東京
- Year and Date
  2011-09-03
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Conductivity Analysis of DNA2011
- Author(s)
  X.Peng, F.L.Gu, Y.Aoki
- Organizer
  The 3rd Aisan Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Organic Ferromagnetic Materials Design with High-spin Stability Index by Quantum Chemical Approach2011
- Author(s)
  X.Zhu, F.L.Gu, Y.Aoki
- Organizer
  The 3rd Aisan Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] A highly accurate 3D-elongation method for Bio Systems2011
- Author(s)
  Y.Aoki, F.L.Gu
- Organizer
  The 51st Sanibel Symposium
- Place of Presentation
  St.Simons Island (U.S.A)
- Year and Date
  2011-02-28
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Theoretical analysis of polythiophene derivatives as high performance photovoltaic cell2011
- Author(s)
  L.Jiang, S.Feng, Y.Aoki
- Organizer
  The 3rd Aisan Symposium on Advianced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] NLO analysis of ladder-structure polydiacetylenes derivatives2011
- Author(s)
  L.Z.Kang, F.L.Gu, Y.Aoki
- Organizer
  The 3rd Aisan Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-20
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] An Efficient Quantum Chemical Approach of Functional Donor-Nanowire-Acceptor Systems by Using Elongation Metho2011
- Author(s)
  H. Yang, F. L. Gu, and Y. Aoki
- Organizer
  The 13th Cross Straits Symposium
- Place of Presentation
  福岡
- Year and Date
  2011-11-24
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Development of Elongation Geometry Optimization Method2011
- Author(s)
  L.kai, F.L.Gu, Y.Aoki
- Organizer
  The 3rd Aisan Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] A highly accurate 3D-elongation method for Bio Systems2011
- Author(s)
  Y. Aoki, F. L. Gu
- Organizer
  The 51st Sanibel Symposium
- Place of Presentation
  St. Simons Island(U. S. A)
- Year and Date
  2011-02-28
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Development of Highly Accurate Elongation Method to Large Systems and its Application to Functional Designs2011
- Author(s)
  Y.Aoki
- Organizer
  4th JCS Symposium on Theoretical Chemistry
- Place of Presentation
  Conference Center of AS CR-Chateau Liblice (Czech Republic)(招待講演)
- Year and Date
  2011-05-18
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Development of Highly Accurate Elongation Method to Large Systems and its Application to Functional Designs2011
- Author(s)
  Y. Aoki
- Organizer
  4th JCS Symposium on Theoretical Chemistry
- Place of Presentation
  Conference Center of AS CR-Chateau Liblice(Czech Republic
- Year and Date
  2011-05-18
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Theoretical analysis of polythiophene derivatives as high per formance photovoltaic cell2011
- Author(s)
  L.Jiang, S.Feng, Y.Aoki
- Organizer
  The 3rd Aisan Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Organic Ferromagnetic Materials Design with High-spin Stability Index by Quantum Chemical Approach2011
- Author(s)
  X.Zhu, F.L.Gu, Y.Aoki
- Organizer
  The 3rd Aisan Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Highly accurate linear scaling method-elongation method-and its applications to large systems2011
- Author(s)
  Y. Aoki, K. Liu and F. L. Gu
- Organizer
  ISTCP-VII
- Place of Presentation
  東京
- Year and Date
  2011-09-06
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Theoretical analysis of polythiophene derivatives as high performance photovoltaic cell2011
- Author(s)
  L. Jiang, S. Feng, and Y. Aoki
- Organizer
  The 3rd Asian Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Highly accurate functional design of DNA/Nanotubes/Nanowires by efficient quantum chemical approach2011
- Author(s)
  Y. Aoki
- Organizer
  ICCMSE 2011
- Place of Presentation
  Halkidiki
- Year and Date
  2011-10-03
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Molecular Design for Donor-Nanowire-Acceptor Photoelectric Conversion Materials by Using Elongation Method2011
- Author(s)
  H. Yang, O. Lododa, F. L. Gu and Y. Aoki
- Organizer
  The 3rd Asian Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Development of Highly Accurate Elongation Method to Large Systems and its Application to Functional Designs2011
- Author(s)
  Y.Aoki
- Organizer
  4th JCS Symposium on Theoretical Chemistry
- Place of Presentation
  Conference Center of ASCR-Chateau Liblice (Czech Republic)(招待講演)
- Year and Date
  2011-05-18
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Conductivity Analysis of DNA2011
- Author(s)
  X. Zhu, F. L. Gu and Y. Aoki
- Organizer
  The 3rd Asian Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Molecular design for donor-nanowire-acceptor photoelectric conversion materials by using elongation method2011
- Author(s)
  H.Yang, O.Lododa, F.L.Gu, Y.Aoki
- Organizer
  The 3rd Aisan Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] NLO analysis of ladder-structure polydiacetylenes derivatives2011
- Author(s)
  L.Z.Kang, F.L.Gu, Y.Aoki
- Organizer
  The 3rd Aisan Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-20
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Highly accurate linear scaling method-elongation method- and its applications to large systems2011
- Author(s)
  Y.Aoki, K.Liu, F.L.Gu
- Organizer
  ISTCP-VII
- Place of Presentation
  東京
- Year and Date
  2011-09-06
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Development of Elongation Geometry Optimization Method2011
- Author(s)
  K. Liu, F. L. Gu and Y. Aoki
- Organizer
  The 3rd Asian Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Conductivity Analysis of DNA2011
- Author(s)
  X.Peng, F.L.Gu, Y.Aoki
- Organizer
  The 3rd Aisan Symposium on Advanced Materials
- Place of Presentation
  福岡
- Year and Date
  2011-09-21
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Electric structures and molecular structures of polyynes2011
- Author(s)
  A.Imamura, Y.Aoki
- Organizer
  ISTCP-VII
- Place of Presentation
  東京
- Year and Date
  2011-09-03
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] A highly accurate 3D-elongation method for Bio Systems2011
- Author(s)
  Y.Aoki
- Organizer
  The 51nd Sanibel Symposium
- Place of Presentation
  The King and Prince Golf & Beach Resort on St.Simons Island, Georgia
- Year and Date
  2011-02-28
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Highly accurate functional design of DNA/Nanotubes/Nanowires by efficient quantum chemical approach2011
- Author(s)
  Y.Aoki
- Organizer
  ICCMSE 2011
- Place of Presentation
  Halkidiki (Greece)
- Year and Date
  2011-10-03
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] 高精度Linear-caling-ELG法の開発と巨大系への応用2010
- Author(s)
  青木百合子, F.L.Gu
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪
- Year and Date
  2010-09-14
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 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2010
- Author(s)
  青木百合子
- Organizer
  日本化学会第4回関東支部大会
- Place of Presentation
  茨城
- Year and Date
  2010-08-30
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Highly accurate O(N) method for Nano-Bio systems2010
- Author(s)
  青木百合子
- Organizer
  ICCMSE 2010
- Place of Presentation
  Kos (Greece)
- Year and Date
  2010-10-04
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Highly accurate O(N) method for Nano-Bio systems2010
- Author(s)
  Y. Aoki
- Organizer
  ICCMSE 2010
- Place of Presentation
  Kos(Greece)
- Year and Date
  2010-10-04
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] 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2010
- Author(s)
  青木百合子
- Organizer
  シンポジウム「電子状態理論の新機軸」
- Place of Presentation
  岡崎
- Year and Date
  2010-08-09
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] 巨大生体分子の効率的超高精度電子状態計算2010
- Author(s)
  K.Liu, F.L.Gu, M.Makowski, O.Loboda, 青木百合子
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪
- Year and Date
  2010-09-15
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Highly accurate O(N) method for Nano-Bio systems2010
- Author(s)
  Y.Aoki
- Organizer
  ICCMSE 2010
- Place of Presentation
  Psalidi, Kos
- Year and Date
  2010-10-04
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Linear-scaling quantum chemistry approach-Elongation Method-High Speed & High Accuracy for Material Design2010
- Author(s)
  Y.Aoki
- Organizer
  女性研究者のエンパワーメントと新領域創成に向けた日米シンポジウム
- Place of Presentation
  埼玉
- Year and Date
  2010-07-06
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 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2010
- Author(s)
  青木百合子
- Organizer
  日本化学会第4回関東支部大会
- Place of Presentation
  茨城
- Year and Date
  2010-08-30
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Elongation method at Hartree-Fock and post Hartree-Fock levels for its applications to 1D-3D large systems2010
- Author(s)
  Y.Aoki, M.Makowski, O.Loboda, K.Liu, F.L.Gu
- Organizer
  Pacifichem 2010
- Place of Presentation
  KoKo Crater (Sheraton Waikiki)
- Year and Date
  2010-12-20
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 高精度Linear-scaling-ELG法の開発と巨大系への応用2010
- Author(s)
  青木百合子, F.L.Gu
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪
- Year and Date
  2010-09-14
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Highly accurate O(N) method for Nano-Bio systems2010
- Author(s)
  Y.Aoki
- Organizer
  ICCMSE 2010
- Place of Presentation
  Psalidi, Kos
- Year and Date
  2010-10-04
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Elongation method at Hartree-Fock and post Hartree-Fock levels for its applications to 1D-3D large systems2010
- Author(s)
  Y.Aoki, M.Makowski, O.Loboda, K.Liu, F.L.Gu
- Organizer
  Pacifichem 2010
- Place of Presentation
  KoKo Crater (Sheraton Waikiki)
- Year and Date
  2010-12-20
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Highly Accurate O(N) quantum chemical approach for DNA electron transfer and optical property analysis2010
- Author(s)
  Y.Aoki, P.Xie, A.Imamura, F.L.Gu
- Organizer
  Pacifichem 2010
- Place of Presentation
  KoKo Crater (Sheraton Waikiki)
- Year and Date
  2010-12-18
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Proposal of linear scaling ELG-LMP2 method for conjugated polymers, organic materials, and biosystems2010
- Author(s)
  F.L.Gu, M.Makowski, J.Korchowiec, K.Liu, Y.Aoki
- Organizer
  Pacifichem 2010
- Place of Presentation
  KoKo Crater (Sheraton Waikiki)
- Year and Date
  2010-12-16
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Gu, Elongation method at Hartree-Fock and post Hartree-Fock levels for its applications to 1D-3D large systems2010
- Author(s)
  Y. Aoki, M. Makowski, O. Loboda, K. Liu, F. L. Gu
- Organizer
  Pacifichem 2010
- Place of Presentation
  Honolulu(U. S. A)
- Year and Date
  2010-12-20
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] 高精度Linear-scaling-ELG法の開発と巨大系への応用2010
- Author(s)
  青木百合子, F. L. Gu
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪
- Year and Date
  2010-09-14
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Linear-scaling quantum chemistry approach-Elongation Method-High Speed & High Accuracy for Material Design2010
- Author(s)
  Y.Aoki
- Organizer
  女性研究者のエンパワーメントと新領域創成に向けた日米シンポジウム
- Place of Presentation
  埼玉
- Year and Date
  2010-07-06
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] 巨大生体分子の効率的超高精度電子状態計算2010
- Author(s)
  K. Liu, F. L. Gu, M. Makowski, O. Loboda,青木百合子
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪
- Year and Date
  2010-09-15
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Highly Accurate O(N) quantum chemical approach for DNA electron transfer and optical property analysis2010
- Author(s)
  Y.Aoki, P.Xie, A.Imamura, F.L.Gu
- Organizer
  Pacifichem 2010
- Place of Presentation
  KoKo Crater (Sheraton Waikiki)
- Year and Date
  2010-12-18
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Highly Accurate O(N) quantum chemical approach for DNA electron transfer and optical property analysis2010
- Author(s)
  Y. Aoki, P. Xie, A. Imamura, F. L. Gu
- Organizer
  Pacifichem 2010
- Place of Presentation
  Honolulu(U. S. A)
- Year and Date
  2010-12-18
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Highly Accurate O(N) quantum chemical approach for DNA electron transfer and optical property analysis2010
- Author(s)
  Y.Aoki, P.Xie, A.Imamura, F.L.Gu
- Organizer
  Pacifichem 2010
- Place of Presentation
  Honolulu (U.S.A)
- Year and Date
  2010-12-18
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 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2010
- Author(s)
  O.Loboda, F.L.Gu, M.Makowski, K.Liu, 青木百合子
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪
- Year and Date
  2010-09-15
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Proposal of linear scaling ELG-LMP2 method for conjugated polymers, organic materials, and biosystems2010
- Author(s)
  F.L.Gu, M.Makowski, J.Korchowiec, K.Liu, Y.Aoki
- Organizer
  Pacifichem 2010
- Place of Presentation
  KoKo Crater (Sheraton Waikiki)
- Year and Date
  2010-12-16
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 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2010
- Author(s)
  O.Loboda, F.L.Gu, M.Makowski, K.Liu, 青木百合子
- Organizer
  第4回分子科学討論会
- Place of Presentation
  大阪
- Year and Date
  2010-09-15
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Elongation method at Hartree-Fock and post Hartree-Fock levels for its applications to 1D-3D large systems2010
- Author(s)
  Y.Aoki, M.Makowski, O.Loboda, K.Liu, F.L.Gu
- Organizer
  Pacifichem 2010
- Place of Presentation
  Honolulu (U.S.A)
- Year and Date
  2010-12-20
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Proposal of linear scaling ELG-LMP2 method for conjugated polymers, organic materials, and biosystems2010
- Author(s)
  F.L.Gu, M.Makowski, J.Korchowiec, K.Liu, Y.Aoki
- Organizer
  Pacifichem 2010
- Place of Presentation
  Honolulu (U.S.A)
- Year and Date
  2010-12-16
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Proposal of linear scaling ELG-LMP2 method for conjugated polymers2010
- Author(s)
  F. L. Gu, M. Makowski, J. Korchowiec, K. Liu, Y. Aoki
- Organizer
  organic materials, and biosystems, Pacifichem 2010
- Place of Presentation
  Honolulu(U. S. A)
- Year and Date
  2010-12-16
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] 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2010
- Author(s)
  青木百合子
- Organizer
  シンポジウム「電子状態理論の新機軸」
- Place of Presentation
  岡崎
- Year and Date
  2010-08-09
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 絡み合い高分子系に向けた超効率的量子化学計算2009
- Author(s)
  青木百合子, F. L. Gu
- Organizer
  第58回高分子討論会
- Place of Presentation
  熊本
- Year and Date
  2009-09-16
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Efficient algorithm for computing orbital energies within elongation method2009
- Author(s)
  O. Loboda, F. L. Gu, A. Pomogaeva, M. Makowski, and Y. Aoki
- Organizer
  International Conference of Computational Methods in Sciences and Engineering(ICCMSE 2009
- Place of Presentation
  Rhodes(Greece)
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] 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2009
- Author(s)
  A. Pomogaeva, L. K. Yan, F. L. Gu,青木百合子
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Year and Date
  2009-09-23
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] 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2009
- Author(s)
  A.Pomogaeva, L.K.Yan, F.L.Gu, 青木百合子
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Year and Date
  2009-09-23
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 物質設計のための二・三次元系用 Generalized Elongation 法の開発2009
- Author(s)
  青木百合子, F.L.Gu
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Year and Date
  2009-09-22
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] 絡み合い高分子系に向けた超効率的量子化学計算2009
- Author(s)
  青木百合子, F.L.Gu
- Organizer
  第58回高分子討論会
- Place of Presentation
  熊本
- Year and Date
  2009-09-16
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Elongation Method for Linear Scaling2009
- Author(s)
  Y.Aoki, F.L.Gu
- Organizer
  International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009)
- Place of Presentation
  Rhodes(Greece)
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Elongation法による擬一次元架橋金属錯体モデルの物性計算2009
- Author(s)
  田坂清次, 吉澤輝高, F.L.Gu, 青木百合子
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Year and Date
  2009-09-23
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 物質設計のための二・三次元系用Generalized Elongation法の開発2009
- Author(s)
  青木百合子, F. L. Gu
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Year and Date
  2009-09-22
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Generalized Elongation Method : From One-Dimension to Three-Dimension2009
- Author(s)
  Y.Aoki, F.L.Gu
- Organizer
  International Conference of Computational Methods in Sciences and Engineering 2009 (ICCMSE 2009)
- Place of Presentation
  Rhodes(Greece)
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Efficient algorithm for computing orbital energies within elongation method2009
- Author(s)
  O.Loboda, F.L.Gu, A.Pomogaeva, M.Makowski, Y.Aoki
- Organizer
  International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009)
- Place of Presentation
  Rhodes(Greece)
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 高分子をターゲットにした分子軌道法2009
- Author(s)
  青木百合子
- Organizer
  第13回高分子計算機科学研究会講座
- Place of Presentation
  東京
- Year and Date
  2009-03-10
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 物質設計のための二・三次元系用Generahzed Elongation法の開発2009
- Author(s)
  青木百合子, F.L.Gu
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Year and Date
  2009-09-22
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 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2009
- Author(s)
  吉澤輝高, F.L.Gu, 青木百合子
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Year and Date
  2009-09-22
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 物質設計のための二・三次元系用Generalized Elongation法の開発2009
- Author(s)
  青木百合子, F.L.Gu
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Year and Date
  2009-09-22
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Efficient algorithm for computing orbital energies within elongation method2009
- Author(s)
  O.Loboda, F.L.Gu, A.Pomogaeva, M.Makowski, Y.Aoki
- Organizer
  International Conference of Comuptational Methods in Scienes and Engineering(ICCMSE 2009)
- Place of Presentation
  ロードス(ギリシャ)
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Generalized Elongation Method : From One-Dimension to Three-Dimension2009
- Author(s)
  Y.Aoki, F.L.Gu
- Organizer
  International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009)
- Place of Presentation
  ロードス(ギリシャ)
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Generalized Elongation Method : From One-Dimension to Three-Dimension2009
- Author(s)
  Y. Aoki and F. L. Gu
- Organizer
  International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009)
- Place of Presentation
  Rhodes(Greece)
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Elongation Method for Linear Scaling2009
- Author(s)
  Y. Aoki and F. L. Gu
- Organizer
  International Conference of Computational Methods in Sciences and Engineering 2009(ICCMSE 2009)
- Place of Presentation
  Rhodes(Greece)
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Elongation-TDHF法の開発と大規模一次元系への応用2009
- Author(s)
  F.L.Gu, 吉澤輝高, 青木百合子
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Year and Date
  2009-09-23
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems2009
- Author(s)
  A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki
- Organizer
  International Conference of Computational Methods in Sciences and Engineering(ICCMSE 2009)
- Place of Presentation
  Rhodes(Greece)
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Elongation Method for Linear Scaling2009
- Author(s)
  Y.Aoki, F.L.Gu
- Organizer
  International Conference of Comuptational Methods in Scienes and Engineering(ICCMSE 2009)
- Place of Presentation
  ロードス(ギリシャ)
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems2009
- Author(s)
  A.Pomogaeva, M.Springborg, B.Kirtman, F.L.Gu, Y.Aoki
- Organizer
  International Conference of Comuptational Methods in Scienes and Engineering(ICCMSE 2009)
- Place of Presentation
  ロードス(ギリシャ)
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Generalized Elongation Method : From One-Dimension to Three-Dimension2009
- Author(s)
  Y. Aoki, F. L. Gu
- Organizer
  International Conference of Computational Methods in Sciences and Engineering : Theory and Computation : Old Problems and New Challenge
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Elongation-TDHF法の開発と大規模一次元系への応用2009
- Author(s)
  F. L. Gu,吉澤輝高,青木百合子
- Organizer
  第3回分子科学討論会
- Place of Presentation
  名古屋
- Year and Date
  2009-09-23
- Data Source
  KAKENHI-PROJECT-21655007
[Presentation] Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems2009
- Author(s)
  A.Pomogaeva, M.Springborg, B.Kirtman, F.L.Gu, Y.Aoki
- Organizer
  International Conference of Comuptational Methods in Scienes and Engineering (ICCMSE 2009)
- Place of Presentation
  Rhodes(Greece)
- Year and Date
  2009-09-29
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] A new strategy to design nonlinear optical materials2008
- Author(s)
  F. L. Gu, Y. Aoki, Z. -R. Li
- Organizer
  Current Trends in Theoretical Chemistry V (CTTC V)
- Place of Presentation
  クラクフ(ポーランド)
- Year and Date
  2008-07-07
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Statistical method to build molecular electronic spectra withapplying MD2008
- Author(s)
  V. Pomogaev, Y. Aoki
- Organizer
  International Symposium on Multi-scale Simulations of Biological and Soft Materials(MSBSM 2008)
- Place of Presentation
  東京
- Year and Date
  2008-06-19
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Efficient Band Structure Calculations of Molecular Chains Including Heavy Atoms2008
- Author(s)
  A. Pomogaeva, V. Pomogaev, Y. Aoki
- Organizer
  International Symposium on Multi-scale Simulations of Biological and Soft Materials(MSBSM 2008)
- Place of Presentation
  東京
- Year and Date
  2008-06-19
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 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2008
- Author(s)
  井手健太, 三浦雅典, 青木百合子
- Organizer
  第2回分子科学討論会2008
- Place of Presentation
  福岡
- Year and Date
  2008-09-27
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 0(N) Quantum Chemistry Approach to Gigantic Systems by the Elongation Method2008
- Author(s)
  Y. Aoki, F. L. Gu, M. Makowski, J. Korchowiec
- Organizer
  Current Trends in Theoretical Chemistry V(CTTC V)
- Place of Presentation
  クラクフ(ポーランド)
- Year and Date
  2008-07-09
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Theoretical study on nonlinear optical properties of metalloporphyrin arrays by elongation method2008
- Author(s)
  L.K.Yan, A.Pomogaeva, F.L.Gu, Y.Aoki
- Organizer
  The 10th Cross Straits Symposium (CSS-10)
- Place of Presentation
  福岡
- Year and Date
  2008-11-14
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Efficient Band Structure Calculations of Molecular Chains Including Heavy Atoms2008
- Author(s)
  A.Pomogaeva, V.Pomogaev, Y.Aoki
- Organizer
  International Symposium on Multi-scale Simulations of Biological and Soft Materials (MSBSM 2008)
- Place of Presentation
  東京
- Year and Date
  2008-06-19
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 線形応笄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2008
- Author(s)
  三浦雅典, 青木百合子
- Organizer
  第57回高分子学会年次大会
- Place of Presentation
  横浜
- Year and Date
  2008-05-28
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] O(N) Quantum Chemistry Approach to Gigantic Systems by the Elongation Method2008
- Author(s)
  Y.Aoki, F.L.Gu, M.Makowski, J.Korchowiec
- Organizer
  Current Trends in Theoretical Chemistry V (CTTC V)
- Place of Presentation
  Krakow (Poland)
- Year and Date
  2008-07-09
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Efficient band structure construction for composite BxCyNz nanotubes2008
- Author(s)
  A.Pomogaeva, B.Kirtman, F.L.Gu, Y.Aoki
- Organizer
  The 10th Cross Straits Symposium (CSS-10)
- Place of Presentation
  福岡
- Year and Date
  2008-11-13
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 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2008
- Author(s)
  G. -T. Yu, W. Chen, F. L. Gu, 青木百合子
- Organizer
  第2回分子科学討論会2008
- Place of Presentation
  福岡
- Year and Date
  2008-09-27
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Elongation cutoff technique : an efficient sparse matrix algebra approach to linear scaling2008
- Author(s)
  J.Lewandowski, M.Makowski, J.Korchowiec, Y.Aoki, F.L.Gu
- Organizer
  Current Trends in Theoretical Chemistry V (CTTC V)
- Place of Presentation
  Krakow (Poland)
- Year and Date
  2008-07-07
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Theoretical study on nonlinear optical properties of metalloporphyrin arrays by elongation method2008
- Author(s)
  L. K. Yan, A. Pomogaeva, F. L. Gu, Y. Aoki
- Organizer
  The 10th Cross Straits Symposium (CSS-1O)
- Place of Presentation
  福岡
- Year and Date
  2008-11-14
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] A Theoretical Study on the Nonlinear Optical Properties of π-Conjugated Porphyrin Arrays2008
- Author(s)
  L. K. Yan, A. Pomogaeva, F. L. Gu, Y. Aoki
- Organizer
  Theory and Applications of Computational Chemistry 2008 (TACC 2008)
- Place of Presentation
  上海(中国)
- Year and Date
  2008-09-26
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Statistical method to build molecular electronic spectra with applying MD2008
- Author(s)
  V.Pomogaev, Y.Aoki
- Organizer
  International Symposium on Multi-scale Simulations of Biological and Soft Materials (MSBSM 2008)
- Place of Presentation
  東京
- Year and Date
  2008-06-19
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Generalized Elongation 法の開発と応用2008
- Author(s)
  F.L.Gu, Y.L.Ren, 青木百合子
- Organizer
  第2回分子科学討論会2008
- Place of Presentation
  福岡
- Year and Date
  2008-09-24
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 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2008
- Author(s)
  三浦雅典, 青木百合子
- Organizer
  第2回分子科学討論会2008
- Place of Presentation
  福岡
- Year and Date
  2008-09-24
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method2008
- Author(s)
  W. Chen, G. -T. Yu, Y. Orimoto, F. L. Gu, Y. Aoki
- Organizer
  Chinese Chemical Society 2008(CCS 2008)
- Place of Presentation
  天津(中国)
- Year and Date
  2008-07-15
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Theoretical Study on Static (Hyper) polarzabilities for Polymide by the Elongation Finite-Field Method2008
- Author(s)
  G. -T. Yu, W. Chen, Y. Orimoto, F. L. Gu, Y. Aoki
- Organizer
  Chinese Chemical Society 2008(CCS 2008)
- Place of Presentation
  天津(中国)
- Year and Date
  2008-07-14
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 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2008
- Author(s)
  W. Chen, G. -T. Yu, A. Pomogaeva, F. L. Gu, 青木百合子
- Organizer
  第2回分子科学討論会2008
- Place of Presentation
  福岡
- Year and Date
  2008-09-24
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Elongation法を用いた電子スペクトル計算のためのMD法2008
- Author(s)
  V. Pomogaev, A. Pomogaeva, F. L. Gu, 青木百合子
- Organizer
  第2回分子科学討論会2008
- Place of Presentation
  福岡
- Year and Date
  2008-09-24
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 一般化並列Elongation法の開発とDNA・タンパク質への応用2008
- Author(s)
  Y. L. Ren, F. L. Gu, M. Makowski, J. Korchowviec, 青木百合子
- Organizer
  第2回分子科学討論会2008
- Place of Presentation
  福岡
- Year and Date
  2008-09-27
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Elongation cutoff technique : an efficient sparse matrix algebra approach to linear scaling2008
- Author(s)
  J. Lewandowski, M. Makowski, J. Korchowiec, Y. Aoki, F. L. Gu
- Organizer
  Current Trends in Theoretical Chemistry V (CTTC V)
- Place of Presentation
  クラクフ(ポーランド)
- Year and Date
  2008-07-07
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Efficient band structure construction for composite BxCyNz nanotubes2008
- Author(s)
  A. Pomogaeva, B. Kirtman, F. L. Gu, Y. Aoki
- Organizer
  The 10th Cross Straits Symposium (CSS-1O)
- Place of Presentation
  福岡
- Year and Date
  2008-11-13
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Generalized Elongation法の開発と応用2008
- Author(s)
  F. L. Gu, Y. L. Ren, 青木百合子
- Organizer
  第2回分子科学討論会2008
- Place of Presentation
  福岡
- Year and Date
  2008-09-24
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 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2008
- Author(s)
  L. K. Yan, A. Pomogaeva, F. L. Gu, 青木百合子
- Organizer
  第2回分子科学討論会2008
- Place of Presentation
  福岡
- Year and Date
  2008-09-24
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 一般化並列Elongation 法の開発とDNA・タンパク質への応用2008
- Author(s)
  Y.L.Ren, F.L.Gu, M.Makowski, J.Korchowviec, 青木百合子
- Organizer
  第2回分子科学討論会2008
- Place of Presentation
  福岡
- Year and Date
  2008-09-27
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 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2008
- Author(s)
  A.Pomogaeva, F.L.Gu, B.Kirtman, 青木百合子
- Organizer
  第2回分子科学討論会2008
- Place of Presentation
  福岡
- Year and Date
  2008-09-24
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Functional design of π-conjugated oligomers by end-substitution2008
- Author(s)
  K. Ide, Y. Aoki
- Organizer
  The 10th Cross Straits Symposium (CSS-1O)
- Place of Presentation
  福岡
- Year and Date
  2008-11-14
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Elongation 法を用いた電子スペクトル計算のためのMD法2008
- Author(s)
  V.Pomogaev, A.Pomogaeva, F.L.Gu, 青木百合子
- Organizer
  第2回分子科学討論会2008
- Place of Presentation
  福岡
- Year and Date
  2008-09-24
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 高スピン型ベンゼノイド縮環炭化水素系の設計2008
- Author(s)
  久冨悠, 青木百合子
- Organizer
  第2回分子科学討論会2008
- Place of Presentation
  福岡
- Year and Date
  2008-09-26
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Band structure built from oligomer calculations by the elongation method2007
- Author(s)
  A.Pomogaeva, F.L.Gu, B.Kirtman, Y.Aoki
- Organizer
  VIII International Conference ATOMIC AND MOLECULAR PULSED LASERS (AMPL 2007)
- Place of Presentation
  Tomsk (Russia)
- Year and Date
  2007-09-10
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Band structure Calculations For Quasi-one-Dimensional Systems By The Elongation Method2007
- Author(s)
  A.Pomogaeva, B.Kirtman, F.L.Gu, Y.Aoki
- Organizer
  9th Cross Straits Symposium on Materioals, Energy and Environmental Engineering (CSS9)
- Place of Presentation
  Pohang (Korea)
- Year and Date
  2007-11-21
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 高分子の超効率的電子状態計算法-Elongation 法-の開発2007
- Author(s)
  青木百合子、大西真一、折本裕一、Gu Feng Long
- Organizer
  第56回高分子学会年次大会
- Place of Presentation
  京都
- Year and Date
  2007-05-30
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 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2007
- Author(s)
  Pomogaeva Anna、Gu FengLong、Kirtman Bernard、青木百合子
- Organizer
  第1回分子科学討論会2007
- Place of Presentation
  仙台
- Year and Date
  2007-09-17
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Large-scale computation by Elongation method and its application to NLO material design2007
- Author(s)
  青木百合子
- Organizer
  International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007)
- Place of Presentation
  Corfu (Greece)
- Year and Date
  2007-09-26
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Elongation法による巨大系の計算-DNAの導電性解析2007
- Author(s)
  青木百合子、折本裕一、Gu FengLong
- Organizer
  第1回分子科学討論会2007
- Place of Presentation
  仙台
- Year and Date
  2007-09-18
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] NLO material design of organic crystals by Elongation method2007
- Author(s)
  Y.Aoki, S.Ohnishi, F.L.Gu
- Organizer
  International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007)
- Place of Presentation
  Corfu (Greece)
- Year and Date
  2007-09-29
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Band Structure of Polymer Extracted from Oligomer Calculations2007
- Author(s)
  A.Pomogaeva, F.L.Gu, B.Kirtman, Y.Aoki
- Organizer
  International Conference of Computational Methods in Sciences and Engineering 2007(ICCMSE 2007)
- Place of Presentation
  Corfu (Greece)
- Year and Date
  2007-09-26
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] 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2007
- Author(s)
  折本裕一、Gu Feng Long、青木百合子
- Organizer
  第56回高分子学会年次大会
- Place of Presentation
  京都
- Year and Date
  2007-05-30
- Data Source
  KAKENHI-PROJECT-19350012
[Presentation] Order-N electronic structure calculations of natural and artificial DNAs towards their functional design
- Author(s)
  Yuuichi Orimoto, Yuki Kawamura, Kai Liu, and Yuriko Aoki
- Organizer
  第63回高分子討論会
- Place of Presentation
  長崎大学文教キャンパス(長崎市)
- Year and Date
  2014-09-24 – 2014-09-26
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Recent development of highly accurate linear scaling elongation method and its applications to large systems
- Author(s)
  Yuriko Aoki
- Organizer
  2014 International Workshop on Frontiers of Theoretical and Computational Physics and Chemistry (WFTCPC 2014)
- Place of Presentation
  Quzhou(China)
- Year and Date
  2014-08-21 – 2014-08-24
- Invited
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Theoretical functional design of artificial DNAs by O(N) elongation method and TS/TB interaction analysis
- Author(s)
  Yuuichi Orimoto, Yuki Kawamura, Kai Liu, and Yuriko Aoki
- Organizer
  第8回分子科学討論会
- Place of Presentation
  広島大学東広島キャンパス(広島市)
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] Development of ELG method for highly accurate molecular design and its applications to large systems
- Author(s)
  Yuriko Aoki, Kai Liu, Xun Zhu, Ryota Tsutsui, and Yuuichi Orimoto
- Organizer
  第8回分子科学討論会
- Place of Presentation
  広島大学東広島キャンパス(広島市)
- Year and Date
  2014-09-21 – 2014-09-24
- Data Source
  KAKENHI-PROJECT-23245005
[Presentation] A Quantum Chemical Study on Cathode Active Materials of Organic Radical-Molecules in Secondary Battery
- Author(s)
  Yuki Furutani and Yuriko Aoki
- Organizer
  16th Cross Straits Symposium on Energy, Environmental Science and Technology (CSS-EEST 16)
- Place of Presentation
  Jeju(Korea)
- Year and Date
  2014-11-13 – 2014-11-15
- Data Source
  KAKENHI-PROJECT-23245005

1. IMAMURA Akira (70076991)

# of Collaborated Projects: 10 results

# of Collaborated Products: 32 results
2. GU Feng Long (80404036)

# of Collaborated Projects: 4 results

# of Collaborated Products: 218 results
3. MAKOWSKI Marcin (90404045)

# of Collaborated Projects: 4 results

# of Collaborated Products: 48 results
4. NAKA Kazunari (30314727)

# of Collaborated Projects: 3 results

# of Collaborated Products: 6 results
5. JIN LIN

# of Collaborated Projects: 3 results

# of Collaborated Products: 6 results
6. KORCHOWIEC Jacek

# of Collaborated Projects: 3 results

# of Collaborated Products: 29 results
7. 茂木孝一 (30304835)

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
8. KOHNO Yuji

# of Collaborated Projects: 2 results

# of Collaborated Products: 0 results
9. REN Yanliang

# of Collaborated Projects: 2 results

# of Collaborated Products: 4 results
10. KIRTMAN Bernard

# of Collaborated Projects: 2 results

# of Collaborated Products: 24 results
11. UEDA Kazuyoshi (40223458)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
12. OCIAI Hiroshi (50033840)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
13. AIDA Misako (90175159)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
14. TAKEDA Kunio (10113193)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
15. 薮下聡 (50210315)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
16. 斎藤昊 (00033853)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
17. 折本裕一 (00398108)

# of Collaborated Projects: 1 results

# of Collaborated Products: 11 results
18. 友岡克彦 (70207629)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
19. 入江亮 (70243889)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
20. 浅野周作 (30827522)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
21. 森俊文 (20732043)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
22. WAN Jian

# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
23. Orimoto Yuuichi

# of Collaborated Projects: 1 results

# of Collaborated Products: 38 results
24. KIRTMAN Bernie

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
25. CHAMPAGNE Benoît

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
26. SPRINGBORG Michael

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
27. KOHNO Y

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
28. Tochihara Hiroshi

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
29. YASUI Takao

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
30. YANAGIDA Takeshi

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
31. 鈴木孝将

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
32. 柳生数馬

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
33. 長島一樹

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
34. 高橋綱己

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
35. 寺尾潤

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
36. 下赤卓史

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
37. 馬場嘉信

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
38. 長谷川健

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
39. 水上渉

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
40. 寺前裕之

# of Collaborated Projects: 0 results

# of Collaborated Products: 3 results
41. ZHU Zetao

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
42. ZHAO Xixi

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
43. LOBODA Oleksandr

# of Collaborated Projects: 0 results

# of Collaborated Products: 3 results

Aoki Yuriko 青木 百合子

AOKI Yuriko 青木 百合子

AOKI Y 青木 百合子

青木 百合子 アオキ ユリコ

Research Projects

Research Products

Co-Researchers

Development of DYASIN: Novel Approach to Enantioenriched Chiral Molecules

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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Principal Investigator

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

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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Host Researcher

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Quantum chemistry method with electron correlation effect for the analysis of the cooperative molecular recognition process in DNAPrincipal Investigator

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Highly accurate electronic states dynamics for mechanism analysis of electron and proton transfers in proteinsPrincipal Investigator

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Study on theoretical chemistry to the relationship between DNA sequence and electronic conductivity.Principal Investigator

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溶液中タンパク質におけるtrough-bond電子移動経路の定量的評価方法の構築Principal Investigator

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Parallel synthesis method of the electronic structures for proteins/nucleic acids and the development of the analytic system of their structures and functionsPrincipal Investigator

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Theoretical Studies on reactions in biological molecules

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有機強磁性高分子設計のための電子状態重合法の開発Principal Investigator

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ランダム高分子の機能・物性予測のための電子状態重合法の開発Principal Investigator

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A Study on the Reaction Mechanism of Through Bond Electron Transfer in Proteins by the Elongation Method

Aoki Yuriko 青木百合子

AOKI Yuriko 青木百合子

AOKI Y 青木百合子

青木百合子アオキユリコ