九州大学-研究者情報 [青木百合子 (教授) 総合理工学研究院物質科学部門]

青木百合子（あおきゆりこ）

データ更新日：2024.05.01

教授　／　総合理工学研究院物質科学部門物性科学

学会発表等

1.	Yuriko Aoki, Yuuichi Orimoto, Order-N Elongation method toward multiscale calculations, TACC2023, 2023.09.
2.	折本裕一、青木百合子, 軌道間相互作用を記述子とした分子構造と導電特性の関係予測 , 第17回分子科学討論会, 2023.09.
3.	＠イヴォニナマリア、＠折本裕一、＠青木百合子, Mutagenesis in methylated DNA: a quantum chemical insight via Through-space/bond orbital interaction analysis, 第17回分子科学討論会, 2023.09.
4.	Y. Aoki, Y. Orimoto, Order-N Elongation method for highly accurate bio/material design, The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10), 2023.02.
5.	X. Huang, Y. Orimoto, and Y. Aoki, Novel Polycarbonate Material Design of Light-Resistance: a Theoretical Investigation, The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10), 2023.02.
6.	M. Ivonina, Y. Orimoto, and Y. Aoki, Through-space/Through-bond method for analyzing molecular orbital interactions and its application to DNA mutations (Physical Chemistry Chemical Physics poster award), The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10), 2023.02, Being able to quantify molecular orbital interactions is helpful for studying properties of molecular systems such as stability, reactivity, chemical bonds pattern, etc. For this purpose, we developed an ab initio approach for analyzing various molecular orbital interactions that occur through space and through bond, the so-called “Through-space/Through-bond” (TS/TB) method. The proposed approach is based on the idea of extremely increasing the absolute value of exponent for interacting orbitals and, thus, cutting off the corresponding one- and two-electron integrals. Within two rounds of SCF calculation (i.e., one before and one after cutting off integrals) it is possible to estimate the contribution of target interaction into system stability through the difference in the resulting total energies. In this presentation, we will discuss the concept of TS/TB method and some relevant features: (1) using natural orbitals instead of Gaussian-type orbitals to investigate charge transfer or conjugation effects, (2) taking solvent effect into account via PCM integrals, and (3) including electron correlation via MP2 correction. As an application example, we will demonstrate how TS/TB method was used to evaluate the inter- and intra-molecular interactions (i.e. hydrogen bonds, π-conjugation, stacking) in a DNA fragment that includes O6-methylated guanine lesion, which causes transition mutation G···C→A···T..
7.	Yuuichi Orimoto, Keisuke Hisama, Yuriko Aoki, Computational analysis of local electronic structures in block sequence DNA/RNA via elongation method and neural networks, ISNAC2022, 2022.11, The ab initio elongation method provides “local” electronic structures in a target system with high-throughput efficiency. The method was applied to acquire local site information such as local HOMO/LUMO levels in various block sequence nucleic acids. Neural network was adopted to analyze the acquired huge data to recognize patterns and detect singular electronic structure site. This approach can be useful to elucidate DNA/RNA related diseases from electronic structure viewpoints..
8.	M. Ivonina, Y. Orimoto，and Y. Aoki, Exploring the mutagenesis mechanism in DNA damaged by O6-methylguanine via through-space/bond orbital interaction analysis, 第16回分子科学討論会, 2022.09, [URL].
9.	D. Mashkovtsev, Y. Orimoto，and Y. Aoki, Modified Local Excitation Approximation for fast and accurate TDDFT calculations in photoactive center of macromolecules, 第16回分子科学討論会, 2022.09, [URL].
10.	X. Huang，Y. Orimoto，and Y. Aoki, Theoretical exploitation of novel light-resistant polycarbonate material design, 第16回分子科学討論会, 2022.09, [URL].
11.	折本裕一，麻生大樹，青木百合子, Elongation法と散逸粒子動力学法の結合による高精度粗視化シミュレーション法の開発, 第16回分子科学討論会, 2022.09, [URL].
12.	Yuuichi Orimoto, Keisuke Hisama, Anna Pomogaeva, Kazuhiko Nakatani, Yuriko Aoki, Computational ligand design for DNA bulge recognition by a combination of multi-level layered elongation method and machine learning, ISNAC2021, 2021.10.
13.	D. Mashkovtsev，Y. Orimoto，Y. Aoki, Fast calculation of electron excitations based on Regional Localized Molecular Orbitals, 第15回分子科学討論会, 2021.09.
14.	M. Ivonina，Y. Orimoto，Y. Aoki, Quantum chemistry-machine learning combined approach for computational design of functional polymers for nonlinear optics application., 第15回分子科学討論会, 2021.09, [URL].
15.	折本裕一, 青木百合子, Elongation法による巨大系電子状態の高精度ハイスループット演算と機械学習連携, 第15回分子科学討論会, 2021.09, [URL].
16.	X. Huang，Y. Orimoto，Y. Aoki, Theoretical analysis on properties of ground and excited states for photodissociation of C-O bond in polycarbonate, 第15回分子科学討論会, 2021.09, [URL].
17.	久間圭祐，折本裕一，Pomogaeva Anna，中谷和彦，青木百合子, 多階層エロンゲーション法の構築及びDNAバルジ認識分子探索への応用, 第15回分子科学討論会, 2021.09, [URL].
18.	久間圭祐, 折本裕一, 青木百合子, エロンゲーション法と機械学習の連携によるDNAブロックポリマーの高効率局所電子構造解析, 第70回高分子討論会, 2021.09, [URL].
19.	塩田知弥, 栃原浩, 水上渉, 折本裕一, 青木百合子, Si及びGe(001)表面ダイマーのフリップフロップ運動の原子レベルメカニズム, 日本物理学会2021年秋季大会, 2021.09, [URL].
20.	M. Ivonina, Y. Orimoto, and Y. Aoki, Elongation method and machine learning for computational design of functional organic polymers, Riken International HPC Summer School 2021, 2021.07.
21.	Y. Aoki, Material Science in HPC, Riken International HPC Summer School 2021, 2021.07.
22.	塩田知弥, 水上渉, 栃原浩, 柳生数馬, 鈴木孝将, 青木百合子, 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, 日本物理学会2020年秋季大会, 2020.09.
23.	M. V. Ivonina, Y. Orimoto, and Y. Aoki, Nonlinear optical properties of push-pull π-conjugated molecules via elongation-FF method, The 2nd R-CCS international symposium, 2020.03.
24.	塩田知弥, 水上渉, 栃原浩, 柳生数馬, 鈴木孝将, 青木百合子, Ge(001) 上に化学吸着した PTCDA 分子のホッピング機構と遷移状態構造の DFT 計算, 日本物理学会第７５回年次大会, 2020.03.
25.	T. Shiota, W. Mizukami, H. Tochihara, K. Yagyu, T. Suzuki, and Y. Aoki, Elucidation of the diffusion mechanism of PTCDA on Ge(001) using first principles calculations, 81st Okazaki Conference : Forefront of Measurement Technologies for Surface Chemistry and Physics in Real-Space, k-Space, and Real-Time, 2019.12.
26.	青木　百合子、折本　裕一, 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年度九州大学オープンイノベーションワークショップ, 2019.11.
27.	Y. Aoki, Y. Orimoto, and A. Pomogaeva, A linear scaling approach for efficient geometry optimization in perturbed DNAs, The Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC2019), 2019.10, [URL].
28.	Y. Orimoto, A. Pomogaeva, K. Hisama, A. Yano, K. Miyagawa, K. Nakatani, and Y. Aoki, Computer-aided molecular design for DNA bulge recognition ligands by order-N elongation method, The 46th International Symposium on Nucleic Acids Chemistry(ISNAC2019), 2019.10, [URL].
29.	Yuuichi Orimoto, Anna Pomogaeva, Keisuke Hisama, Ayaka Yano, Koichi Miyagawa, Kazuhiko Nakatani, Yuriko Aoki, Computer-aided molecular design for DNA bulge recognition ligands by order-N elongation method, ISNAC2019, 2019.10.
30.	Y. Aoki, Y. Orimoto, and A. Pomogaeva, Linear-scaling two-ways elongation method for local perturbation on nanotubes/DNA, Current Trends in Theoretical Chemistry VIII(CTTC 8), 2019.09, [URL], We have been developing “elongation method” to calculate electronic states of one-dimensional polymers as well as three-dimensional materials efficiently and accurately for last 30 years [for examples, 1-6]. The main point of this method is to create the region localized molecular orbitals (RLMOs) [2] in the process of the system elongation, namely during adding interacting molecules to the original cluster. To treat local perturbation of large systems more efficiently, we extended the one-way elongation method to the two-ways elongation method. This treatment targets the systems in which local perturbations like defects, interactions, or structural deformations occur on a special region in a polymer, surface, or solid. By this treatment one can perform the electronic states calculations from the important perturbed region (PR) to the other environment region (ER) and vice-versa. The advantage of this treatment is that different levels of calculations can be applied to the PR and ER easily and automatically, according to the importance of the occurring phenomenon. For examples, if a special site on a nanotube interacts with anion dopants, one can calculate the PR by MP2/6-311+G(d,p) [4] and the ER by HF/3-21G basis set, or if some defect occurs, one can treat the PR as open-shell [3], while the ER far from the defect as closed-shell as the ER electronic states might remain unchanged. Such kind of different levels of calculations on different regions can be combined seamlessly under the RLMOs created during system elongation. We call this method as Central (C) to Terminal (T) [C2T] or Terminal (T) to Central (C) [T2C] elongation method and it will be a useful tool for the efficient analysis/prediction of the phenomena in large-scale complex systems for which conventional method cannot handle. In this talk, we explain the basic concept of this method and show some examples that were applied to nanotubes and DNA. [1] A. Imamura, Y. Aoki, K. Maekawa, J. Chem. Phys., 95 (1991) 5419. [2] F. L. Gu, Y. Aoki, J. Korchowiec, A. Imamura, B. Kirtman, J. Chem. Phys., 121 (2004) 10385. [3] J. Korchowiec, F. L. Gu, Y. Aoki, Int. J. Quantum Chem., 105, (2005) 875. [4] M. Makowski, J. Korchowiec, F. L. Gu, Y. Aoki, J. Comput. Chem., 31 (2010) 1733. [5] Y. Aoki, F. L. Gu, Phys. Chem. Chem. Phys., 14 (2012) 7640. [6] K. Liu, Y. Yan, F. L. Gu, Y. Aoki, Chem. Phys. Lett., 565 (2013) 143..
31.	折本裕一，大川育子，青木百合子, 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―, 第13回分子科学討論会, 2019.09, [URL].
32.	青木百合子，折本裕一, 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, 第13回分子科学討論会, 2019.09, [URL].
33.	塩田知弥，水上渉，栃原浩，柳生数馬，鈴木孝将，青木百合子, 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, 第13回分子科学討論会, 2019.09, [URL].
34.	Denis Mashkovtsev, 水上渉, Jacek Korchowiec, Anna Stachowicz-kuśnierz, 青木百合子, Geometry optimization of polymers via ONIOM based elongation method, 第13回分子科学討論会, 2019.09, [URL].
35.	塩田知弥, 水上渉, 栃原浩, 柳生数馬, 鈴木孝将, 青木百合子, 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, 第56回化学関連支部合同九州大会, 2019.07, [URL].
36.	塩田知弥、水上渉、栃原浩、柳生数馬、鈴木孝将、青木百合子, 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, 日本表面真空学会九州支部学術講演会, 2019.06, [URL].
37.	青木　百合子, 高分子における量子化学計算, 2018東海シンポジウム, 2019.01.
38.	Y. Orimoto, A. Pomogaeva, A. Yano, K. Nakatani, and Y. Aoki, High throughput molecular design/exploration for DNA bulge/mismatch recognition: computational approach by elongation method, The 45th International Symposium on Nucleic Acids Chemistry(ISNAC2018), 2018.11.
39.	Y. Aoki, Elongation method for efficient material design by quantum chemical calculations, 16-th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry, 2018.10.
40.	Y. Orimoto, S. Shirane, and Y. Aoki, Ab initio MO study of propylene polymerization by zirconocene/borate catalyst, 16-th V.A. Fock Meeting on Theoretical, Quantum and Computational Chemistry, 2018.10.
41.	石本晃佑, 折本裕一, 青木百合子, 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, 第12回分子科学討論会, 2018.09.
42.	汐見彩花, 折本裕一, 青木百合子, 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, 第12回分子科学討論会, 2018.09.
43.	坂上弘樹, 顔忍, 水上渉, 青木百合子, 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, 第12回分子科学討論会, 2018.09.
44.	水上渉，薮下彰啓, 原田明, 青木百合子, H2Oを介した O2 — I- 間の電荷移動励起についての理論的研究, 第12回分子科学討論会, 2018.09.
45.	A. Pomogaeva, 折本裕一, 青木百合子, 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, 第12回分子科学討論会, 2018.09.
46.	寺前裕之, 青木百合子, モデルＤＮＡのHartree-Fock計算(2), 第12回分子科学討論会, 2018.09.
47.	折本裕一, A. Pomogaeva, 矢野綾香, 中谷和彦, 青木百合子, 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, 第12回分子科学討論会, 2018.09.
48.	D. Mashkovtsev, W. Mizukami, J. Korchowiec, A. Stachowicz-kuśnierz, and Y. Aoki, Improving the elongation method: intermediate electrostatic field for DNA and proteins via genetic algorithms, 第12回分子科学討論会, 2018.09.
49.	折本裕一, 白根聡, 青木百合子, 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―, シンポジウム「化学反応経路探索のニューフロンティア2018」, 2018.09.
50.	青木百合子, 折本裕一, 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, シンポジウム「化学反応経路探索のニューフロンティア2018」, 2018.09.
51.	Y. Aoki, Efficient electronic states calculations by elongation method and its application to DNA, Nanotubes, and functional polymer design, St. Petersburg State University, 2018.09.
52.	Y. Aoki, A. Pomogaeva, and Y. Orimoto, Development of efficient elongation method toward locally perturbed aperiodic nano/bio systems, 7th JCS SYMPOSIUM, 2018.05.
53.	D. Mashkovtsev, W. Mizukami, and Y. Aoki, Accelerating modeling of polymers: atomic charges via genetic algorithms, 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～”, 2018.05.
54.	H. Teramae and Y. Aoki, Ab Initio Electronic Structure Calculation of Polymononucleotide, a Model of B‐type DNA, 14th International Conference of Computational Methods in Sciences and Engineering(ICCMSE 2018), 2018.03.
55.	青木百合子, 水上渉, 大川育子, 折本裕一, Elongation method for efficient quantum chemistry calculations toward functional designs of bio/nano materials, 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―, 2018.03, [URL].
56.	Y. Orimoto, S. Shirane, and Y. Aoki, Mechanism of Highly Selective Olefin Polymerization by Metallocene Catalyst: Computational Approach, IRCCS-JST CREST Joint Symposium, 2018.01.
57.	S. Shirane, Y. Orimoto, and Y. Aoki, Selectivity of olefin polymerization with metallocene catalyst and the effects of producted polymers on its mechanism, The 19th Cross Straits Symposium on Energy and Environmental Science and Technology(CSS-EEST19), 2017.11.
58.	Y. Orimoto and Y. Aoki, Computational design of DNAs: property control via elongation method, The 44th International Symposium on Nucleic Acids Chemistry(ISNAC 2017), 2017.11.
59.	水上渉, 青木百合子, 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, 第11回分子科学討論会, 2017.09, [URL].
60.	寺前裕之, 青木百合子, モデルDNAのHartree-Fock計算, 第11回分子科学討論会, 2017.09, [URL].
61.	青木百合子, 水上渉, 伊藤雅浩, 折本裕一, 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, 第11回分子科学討論会, 2017.09, [URL].
62.	折本裕一, 汐見彩花, 青木百合子, 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, 第11回分子科学討論会, 2017.09, [URL].
63.	白根聡, 折本裕一, 青木百合子, 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, 第11回分子科学討論会, 2017.09, [URL].
64.	山本瞳, 水上渉, 木村加奈, 北條元, 青木百合子, 永長久寛, 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, 第120回触媒討論会, 2017.09, [URL].
65.	坂上弘樹, 水上渉, 青木百合子, Zr,Hfを導入した不均一系 Ziegler-Natta 触媒の理論化学的研究, 第120回触媒討論会, 2017.09, [URL].
66.	水上渉, 青木百合子, 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, 第120回触媒討論会, 2017.09, [URL].
67.	H. Teramae and Y. Aoki, Ab Initio Calculations on Polymononucleotide and Polydinucleotides as Model of B-type DNA Polymers, 11th European Conference on Theoretical and Computational Chemistry(EUCO-TCC 2017), 2017.09.
68.	H. Teramae and Y. Aoki, Ab Initio Crystal Orbital Calculation of Electronic Structure of B-type model-DNA, 11th Triennial Congress of the World Association of Theoretical and Computational Chemists(WATOC 2017), 2017.08.
69.	Y. Aoki, Efficient quantum chemical method for functional material design, The 10th International Conference on Computational Physics(ICCP10), 2017.01.
70.	Y. Aoki and Y. Orimoto, An efficient NLO functional optimization by elongation method for nanotubes and DNA, Stereodynamics 2016, 2016.11.
71.	W. Mizukami and Y. Aoki, Modeling Molecular Interactions in Halogen-bonding Cocrystal, International Symposium on Multi-scale Simulation of Condensed-phase Reacting Systems(MSCRS 2016), 2016.10, [URL].
72.	Y. Orimoto and Y. Aoki, Theoretical approach to the property and reaction design of DNA/proteins by through-space/bond interaction analysis and elongation method, The 43rd International Symposium on Nucleic Acids Chemistry, 2016.09, [URL].
73.	水上渉, 青木百合子 , スピン制約を導入したElongation法の開発, 第10回分子科学討論会, 2016.09.
74.	折本裕一, 青木百合子, 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, 第10回分子科学討論会, 2016.09, [URL].
75.	青木百合子, 水上渉, 折本裕一, K. Liu, 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, 第10回分子科学討論会, 2016.09.
76.	Y. Aoki and Y. Orimoto, Linear-scaling elongation method for efficient search of the best functional polymers-applications to DNA, Current Trends in Theoretical Chemistry VII, 2016.09.
77.	Y. Aoki, HPC approaches in Materials Science, International HPC Summer School 2016, 2016.06.
78.	H. Teramae and Y. Aoki, An Attempt at Ab Initio Crystal Orbital Calculation of Electronic Structure of B-type model-DNA, International Conference of Computational Methods in Sciences and Engineering, 2016.04.
79.	Y. Aoki, Linear Scaling Method for Large Systems and its Applications to Nano-Bio Systems, The 6th JCS International Symposium on Theoretical Chemistry (JCS-2015), 2015.10.
80.	Y. Orimoto and Y. Aoki, Computational functional design of artificial DNAs: application of elongation method and through-space/bond interaction analysis, ISNAC 2015 The 42nd International Symposium on Nucleic Acids Chemistry, 2015.09.
81.	W. Mizukami, K. Matsubara, and Y. Aoki, Analysis and modeling of molecular interactions in halogen-bonded cocrystal, 51st Symposium on Theoretical Chemistry(STC2015), 2015.09.
82.	K. Kato, Y. Orimoto, and Y. Aoki, 光電変換ワイヤの効率的理論設計法と応⽤, 第９回分子科学討論会, 2015.09.
83.	Y. Orimoto and Y. Aoki, 機能性人工核酸の理論的分子設計～導電性・強磁性・非線形光学特性～, 第９回分子科学討論会, 2015.09.
84.	K. Matsubara, W. Mizukami, and Y. Aoki, 相互作⽤解析によるハロゲン結合をベースとした共結晶⽣成過程の理解, 第９回分子科学討論会, 2015.09.
85.	Y. Aoki, K. Liu, W. Mizukami, and Y. Orimoto, ⼤規模原⼦分⼦系に向けた効率的Elongation法の展開と応⽤, 第９回分子科学討論会, 2015.09.
86.	X. Zhu, and Y. Aoki, 開殻⾼分⼦安定スピン状態予測のための⾮結合性最⼩Mixing(NB-MM)MO-ELG法, 第９回分子科学討論会, 2015.09.
87.	Y. Aoki, An efficient quantum chemical approach for material design, 2015 International Symposium for Advanced Materials Research (ISAMR 2015), 2015.08.
88.	Y. Aoki, Theoretical design for NLO polymers, 2015 International Symposium for Advanced Materials Research (ISAMR 2015), 2015.08.
89.	Y. Orimoto and Y. Aoki, Highly efficient electronic structure calculations of biomaterials for their functional design, 2015 International Symposium for Advanced Materials Research (ISAMR 2015), 2015.08.
90.	L. Jin and Y. Aoki, Interaction of OH- with Xylan and Its Hydrated Complexes: Structures and Molecular Dynamics Study Using Elongation Method, 2015 International Symposium for Advanced Materials Research (ISAMR 2015), 2015.08.
91.	Y. Aoki, Elongation Method for Functional Design of Nano-Bio Systems, The 15th International Congress of Quantum Chemistry (ICQC), 2015.06, Although quantum chemistry to precisely calculate molecular properties was accomplished and developed rapidly with the remarkable progress of the computers, the problem left is for the application to large-scale systems. Because the functional property of materials is based on the microscopic electronic states, quantum chemistry that reflects the property of the individual atom and molecule precisely must be effective. However, the computational time required is N^3~4 (N: number of the bases functions) at Hartree-Fock (HF) level, and it becomes N^5~7 at post HF level, and then applications to cohesion systems and materials are difficult even if we use a super parallel computers. Therefore, we developed Elongation (ELG) method [1] as a tool for the large-scale complex system for which conventional method cannot handle. The original idea of the ELG method mimics experimental polymerization/ copolymerization procedures. Contrast to some other approximation methods for large systems, the elongation is fully variational. It has been already demonstrated that the total energy obtained by the ELG method is in excellent agreement to those by the conventional method. The error of the elongation method is within 10-9 a.u./atom, showing its high accuracy compared to other methodologies. The main idea of the ELG method and its applications to various complex systems has been presented in Perspective [2]. It was generalized to two- and even three-dimensional systems with high speed calculations while giving results almost identical to those by conventional method. We show the efficiency and accuracy of our treatment by applying it for large systems like nanotubes, DNA, and some complicated proteins like enzymes [3, 4]. In this talk, 3D-ELG method for three-dimenstional systems and some new progresses will be reported for one to three dimensional systems. Some benchmark test calculations are presented to show the reliability and applicability of the 3D-ELG method. [1] A. Imamura, Y. Aoki, K. Maekawa, J. Chem. Phys., 95 (1991) 5419. [2] Y. Aoki, F. L. Gu, Phys. Chem. Chem. Phys., 14 (2012) 7640. [3] Orimoto, F. L. Gu, A. Imamura, and Y. Aoki, J. Chem. Phys., 126 (2007) 215104. [4] K. Liu, L. Peng, F. L. Gu, and Y. Aoki, Chem. Phys. Lett., 560 (2013) 66..
92.	Y. Aoki, Efficient NLO Calculations by Elongation Method, The 15th International Congress of Quantum Chemistry (ICQC) Satellite Meeting, 2015.06.
93.	青木百合子, Elongation Method for Efficient Quantum Chemical Calculations of Large Systems towards Material Design, The First Joint Symposium of Kyushu University and Yonsei University on Materials Science and Chemical Engineering(SKY-1), 2015.02.
94.	青木百合子, 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, 第12回稲盛フロンティア研究講演会「実践的課題への応用に向けた大規模計算技術の可能性」, 2015.01.
95.	青木百合子, Elongation法の原理と機能設計への展開, 第4回量子化学ウィンタースクール～大規模系を目指した基礎理論～, 2014.12.
96.	Y. Furutani and Y. Aoki, A Quantum Chemical Study on Cathode Active Materials of Organic Radical-Molecules in Secondary Battery, 16th Cross Straits Symposium on Energy, Environmental Science and Technology (CSS-EEST 16), 2014.11.
97.	Y. Orimoto, Y. Kawamura, K. Liu, and Y. Aoki, Order-N electronic structure calculations of natural and artificial DNAs towards their functional design, 第63回高分子討論会, 2014.09, [URL].
98.	Y. Orimoto, Y. Kawamura, K. Liu, and Y. Aoki, Theoretical functional design of artificial DNAs by O(N) elongation method and TS/TB interaction analysis, 第8回分子科学討論会, 2014.09.
99.	Y. Aoki, K. Liu, X. Zhu, R. Tsutsui, and Y. Orimoto, Development of ELG method for highly accurate molecular design and its applications to large systems, 第8回分子科学討論会, 2014.09.
100.	Y. Aoki, Recent development of highly accurate linear scaling elongation method and its applications to large systems, 2014 International Workshop on Frontiers of Theoretical and Computational Physics and Chemistry (WFTCPC 2014), 2014.08.
101.	Y. Furutani, X. Zhu, and Y. Aoki, Elongation法による磁性高分子設計と二次電池正極材料設計への応用, 第14回高分子計算機科学研究会討論会, 2014.03.
102.	Y. Aoki, S. Abe, R. Tsutsui, K. Liu, and F. L. Gu, Elongation法による高分子の効率的構造最適化とNLO材料設計, 第14回高分子計算機科学研究会討論会, 2014.03.
103.	R. Tsutsui, K. Liu, Y. Orimoto, and Y. Aoki, 含金属ヘテロナノチューブの電子状態と機能解析に向けたElongation法の応用, 第14回高分子計算機科学研究会討論会, 2014.03.
104.	Y. Orimoto, K. Liu, and Y. Aoki, Functional design of natural and artificial nucleic acids via ab initio order-N elongation method: computational approaches, The 40th International Symposium on Nudeic Acids Chemistry, 2013.11.
105.	Y. Orimoto, K. Liu, and Y. Aoki, Highly effcient O(N) calculations of natural and artificial DNAs by elongation method, 第７回分子科学討論会, 2013.09.
106.	Y. Aoki, K. Liu, P. Xie, and Y. Orimoto, An efficient searching of optimized geometries for proteins and DNA by ELG-OPT method, 第７回分子科学討論会, 2013.09.
107.	L. Jiang, Y. Orimoto, and Y. Aoki, Through-space/bond interaction analysis on NLO properties enhancement of molecular switches, 第７回分子科学討論会, 2013.09.
108.	X. Zhu, K. Liu, Y. Orimoto, and Y. Aoki, Development of open-shell elongation method and its application to ferromagnetic material design, 第７回分子科学討論会, 2013.09.
109.	K. Liu, Y. Orimoto, and Y. Aoki, Highly efficient analyses of I-M-I transition in quasi-1D metal complexes by elongation method, 第７回分子科学討論会, 2013.09.
110.	R. Tsutsui, K. Liu, Y. Orimoto, H. Honda, and Y. Aoki, Functional properties and electronic states of metal included BN/C heteronanotubes by Elongation method, 第７回分子科学討論会, 2013.09.
111.	Y. Aoki, Elongation method for efficient and accurate calculations of large systems and applications to DNA, proteins, and nanotubes towards material design, Current Trends in Theoretical Chemistry VI, 2013.09.
112.	P. Kuźniarowicz, Y. Aoki, A. Stachowicz, and J. Korchowiec, Intermediate field for the elongation method, Current Trends in Theoretical Chemistry VI, 2013.09.
113.	L. Jiang, Y. Orimoto, and Y. Aoki, Insights into substituents and solvent effects on SN2 reaction by through space/bond interaction analysis, 14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14), 2013.02.
114.	Y. Orimoto, P. Xie, K. Liu, and Y. Aoki, Highly efficient quantum chemistry calculations of DNA for designing biomaterials, 14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14), 2013.02.
115.	R. Tsutsui, K. Liu, Y. Orimoto, and Y. Aoki, Functional properties of BN nanotubes by highly efficient Geometry optimization method, 14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14), 2013.02.
116.	Y. Furutani, Y. Orimoto, and Y. Aoki, A quantum chemical study on cathode active materials of organc radical-molecules in secondary battery, 14th Cross Straits Symposium on Energy and Environmental Science and Technology (CSS-EEST 14), 2013.02.
117.	Y. Aoki, Highly accurate and efficient quantum chemical method for nano-bio functional designs, The 2nd International Symposium on Large-scale Computional Science and Engineering, 2012.11.
118.	K. Liu, Y. Orimoto, F. L. Gu, and Y. Aoki, Efficient serach for optimized geometry of whole system by elongation local optimization method, 第６回分子科学討論会, 2012.09.
119.	P. Xie, Y. Orimoto, K. Liu, Y. Yan, F. L. Gu, and Y. Aoki, Elongation dynamics and local transition state search on reaction site, 第６回分子科学討論会, 2012.09.
120.	R. Tsutsui, K. Liu, Y. Orimoto, F. L. Gu, and Y. Aoki, A theoretical study on electronic structures of heteronanotubes by elongation method, 第６回分子科学討論会, 2012.09.
121.	Y. Aoki, K. Liu, Y. Yan, Y. Orimoto, and F. L. Gu, Development of elongation optimization method and local vibrational analysis, 第６回分子科学討論会, 2012.09.
122.	Y. Orimoto, P. Xie, K. Liu, F. L. Gu, and Y. Aoki, High-efficient DNA electronic structure analysis by ab initio elongation method, 第６回分子科学討論会, 2012.09.
123.	S. Abe, K. Liu, Y. Orimoto, and Y. Aoki, Theoretical study of one-dimensional metalloporphyrin array using elongation method, 第６回分子科学討論会, 2012.09.
124.	X. Zhu, Y. Orimoto, F. L. Gu, and Y. Aoki, Theoretical study of solvent effects on spin-polarized molecular wire under electric field by open-shell Elongation method with the polarizable continuum model, 28th Symposium on Chemical Kinetics and Dynamics, 2012.06.
125.	K. Liu and Y. Aoki, Elongation geometry optimization method for bio-molecule within polarizable continuum model, 28th Symposium on Chemical Kinetics and Dynamics, 2012.06.
126.	Y. Orimoto and Y. Aoki, Hydration effects on DNA in water: theoretical ab initio study via elongation-PCM method, 28th Symposium on Chemical Kinetics and Dynamics, 2012.06.
127.	L. Jiang, Y. Orimoto, and Y. Aoki, Stereoelectronic effects in organic reactions: Theoretical study based on through-space/bond interaction analysis, 28th Symposium on Chemical Kinetics and Dynamics, 2012.06.
128.	H. Yang, Y. Orimoto, F. L. Gu, and Y. Aoki, Theoretical study of the solvent effects on functional donor-nanowire-acceptor systems by Elongation method with polarized continuum model, 28th Symposium on Chemical Kinetics and Dynamics, 2012.06.
129.	P. Xie, Y. Orimoto, and Y. Aoki, A new ab-initio molecular dynamics method for aperiodic bio-polymer: Elongation-MD, 28th Symposium on Chemical Kinetics and Dynamics, 2012.06.
130.	H. Yang, F. L. Gu, and Y. Aoki, An Efficient Quantum Chemical Approach of Functional Donor-Nanowire-Acceptor Systems by Using Elongation Method, The 13th Cross Straits Symposium (CSS13), 2011.11.
131.	Y. Aoki, Highly accurate functional design of DNA/Nanotubes/Nanowires by efficient quantum chemical approach, 6th International conference for theoretical chemistry, molecular, modeling and life science, 2011.11.
132.	Y. Aoki, 大規模系への超高精度O(N)演算法とナノ・バイオ材料設計, CREST 「マルチスケール・マルチフィジックス現象の統合シミュレーション」研究領域平成23年度公開シンポジウム, 2011.11.
133.	Y. Aoki, Highly accurate functional design of DNA/Nanotubes/Nanowires by efficient quantum chemical approach, ICCMSE 2011, 2011.10.
134.	X. Zhu, F. L. Gu, and Y. Aoki, Organic Ferromagnetic Materials Design with High-spin Stability Index by Quantum Chemical Approach, The 3rd Asian Symposium on Advanced Materials, 2011.09.
135.	P. Xie, F. L. Gu, and Y. Aoki, Conductivity Analysis of DNA, The 3rd Asian Symposium on Advanced Materials, 2011.09.
136.	H. Yang, O. Lododa, F. L. Gu, and Y. Aoki, Molecular Design for Donor-Nanowire-Acceptor Photoelectric Conversion Materials by Using Elongation Method, The 3rd Asian Symposium on Advanced Materials, 2011.09.
137.	K. Liu, F. L. Gu, and Y. Aoki, Development of Elongation Geometry Optimization Method, The 3rd Asian Symposium on Advanced Materials, 2011.09.
138.	L. Jiang, S. Feng, and Y. Aoki, Theoretical analysis of polythiophene derivatives as high performance photovoltaic cell, The 3rd Asian Symposium on Advanced Materials, 2011.09.
139.	L. Z. Kang, F. L. Gu, and Y. Aoki, NLO analysis of ladder-structure polydiacetylenes derivatives, The 3rd Asian Symposium on Advanced Materials, 2011.09.
140.	Y. Aoki, K. Liu, and F. L. Gu, Highly accurate linear scaling method -elongation method- and its applications to large systems, 7th Congress of the International Society for Theoretical Chemical Physics(ISTCP‐Ⅶ), 2011.09.
141.	A. Imamura and Y. Aoki, Electric structures and molecular structures of polyynes, 7th Congress of the International Society for Theoretical Chemical Physics(ISTCP‐Ⅶ), 2011.09.
142.	Y. Aoki, Development of Highly Accurate Elongation Method to Large Systems and its Application to Functional Designs, 4th JCS Symposium on Theoretical Chemistry, 2011.05.
143.	Y. Aoki and F. L. Gu, A highly accurate 3D-elongation method for Bio Systems, The 51st Sanibel Symposium, 2011.02.
144.	Y. Aoki, M. Makowski, O. Loboda, K. Liu, and F. L. Gu, Elongation method at Hartree-Fock and post Hartree-Fock levels for its applications to 1D-3D large systems, Pacifichem 2010, 2010.12.
145.	Y. Aoki, P. Xie, A. Imamura, and F. L. Gu, Highly Accurate O(N) quantum chemical approach for DNA electron transfer and optical property analysis, Pacifichem 2010, 2010.12.
146.	F. L. Gu, M. Makowski, J. Korchowiec, K. Liu and Y. Aoki, Proposal of linear scaling ELG-LMP2 method for conjugated polymers, organic materials, and biosystems, Pacifichem 2010, 2010.12.
147.	Y. Aoki, 大規模系への超高精度O(N)演算法とナノ・バイオ材料設計, CREST 「マルチスケール・マルチフィジックス現象の統合シミュレーション」研究領域平成22年度公開シンポジウム, 2010.11.
148.	Y. Aoki, Highly accurate O(N) method for Nano-Bio systems, ICCMSE 2010, 2010.10.
149.	K. Liu, F. L. Gu, M. Makowski, O. Loboda, 青木百合子, 巨大生体分子の効率的超高精度電子状態計算, 第４回分子科学討論会, 2010.09.
150.	O. Loboda, F. L. Gu, M. Makowski, K. Liu, 青木百合子, 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, 第４回分子科学討論会, 2010.09.
151.	青木百合子, F. L. Gu, 高精度Linear-scaling-ELG法の開発と巨大系への応用, 第４回分子科学討論会, 2010.09.
152.	青木百合子, 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, 日本化学会第４回関東支部大会, 2010.08.
153.	青木百合子, 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, ｼﾝﾎﾟｼﾞｳﾑ「電子状態理論の新機軸」, 2010.08.
154.	Y. Aoki, Linear-scaling quantum chemistry approach - Elongation Method - High Speed & High Accuracy for Material Design, 女性研究者のｴﾝﾊﾟﾜｰﾒﾝﾄと新領域創成に向けた日米ｼﾝﾎﾟｼﾞｳﾑ, 2010.07.
155.	Y. Aoki, 大規模系への超高精度O(N)演算法とナノ・バイオ材料設計, CREST 「マルチスケール・マルチフィジックス現象の統合シミュレーション」研究領域平成21年度公開シンポジウム, 2009.11.
156.	Y. Aoki and F. L. Gu, Elongation Method for Linear Scaling, International Conference of Computational Methods in Sciences and Engineering 2009 (ICCMSE 2009), 2009.09.
157.	Y. Aoki and F. L. Gu, Generalized Elongation Method: From One-Dimension to Three-Dimension, International Conference of Computational Methods in Sciences and Engineering 2009 (ICCMSE 2009), 2009.09.
158.	O. Loboda, F. L. Gu, A. Pomogaeva, M. Makowski, and Y. Aoki, Efficient algorithm for computing orbital energies within elongation method, International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009), 2009.09.
159.	A. Pomogaeva, M. Springborg, B. Kirtman, F. L. Gu, and Y. Aoki, Band Structure of Polymer Extracted from Oligomer Calculations by Elongation Method and Its Applications to Nanosystems, International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2009), 2009.09.
160.	F. L. Gu, 吉澤輝高, 青木百合子, Elongation－TDHF 法の開発と大規模一次元系への応用, 第３回分子科学討論会, 2009.09.
161.	A. Pomogaeva, L. K. Yan, F. L. Gu, 青木百合子, 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, 第３回分子科学討論会, 2009.09.
162.	田坂清次, 吉澤輝高, F. L. Gu, 青木百合子, Elongation 法による擬一次元架橋金属錯体モデルの物性計算, 第３回分子科学討論会, 2009.09.
163.	青木百合子, F. L. Gu, 物質設計のための二・三次元系用Generalized Elongation法の開発, 第３回分子科学討論会, 2009.09.
164.	吉澤輝高, F. L. Gu, 青木百合子, 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, 第３回分子科学討論会, 2009.09.
165.	青木百合子, F. L. Gu, 絡み合い高分子系に向けた超効率的量子化学計算, 第58回高分子討論会, 2009.09.
166.	青木百合子, 高分子をターゲットにした分子軌道法, 第13回高分子計算機科学研究会講座, 2009.03.
167.	青木百合子, 分子軌道理論の基礎―ヒュッケル法～ab initio法の概要, 第13回高分子計算機科学研究会講座, 2009.03.
168.	L. K. Yan, A. Pomogaeva, F. L. Gu, and Y. Aoki, Theoretical study on nonlinear optical properties of metalloporphyrin arrays by elongation method, The 10th Cross Straits Symposium (CSS-10), 2008.11.
169.	K. Ide and Y. Aoki, Functional design of π-conjugated oligomers by end-substitution, The 10th Cross Straits Symposium (CSS-10), 2008.11.
170.	A. Pomogaeva, B. Kirtman, F. L. Gu, and Y. Aoki, Efficient band structure construction for composite BxCyNz nanotubes, The 10th Cross Straits Symposium (CSS-10), 2008.11.
171.	Y. Aoki, 大規模系への超高精度O(N)演算法とナノ・バイオ材料設計, CREST 「マルチスケール・マルチフィジックス現象の統合シミュレーション」研究領域平成20年度公開シンポジウム, 2008.10.
172.	G. - T. Yu, W. Chen, F. L. Gu, 青木百合子, 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, 第２回分子科学討論会2008, 2008.09.
173.	Y. L. Ren, F. L. Gu, M. Makowski, J. Korchowviec, 青木百合子, 一般化並列Elongation法の開発とDNA・タンパク質への応用, 第２回分子科学討論会2008, 2008.09.
174.	井手健太, 三浦雅典, 青木百合子, 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, 第２回分子科学討論会, 2008.09.
175.	久冨悠, 青木百合子, 高スピン型ベンゼノイド縮環炭化水素系の設計, 第２回分子科学討論会2008, 2008.09.
176.	L. K. Yan, A. Pomogaeva, F. L. Gu, and Y. Aoki, A Theoretical Study on the Nonlinear Optical Properties of π-Conjugated Porphyrin Arrays, Theory and Applications of Computational Chemistry 2008 (TACC 2008), 2008.09.
177.	L. K. Yan, A. Pomogaeva, F. L. Gu, 青木百合子, 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, 第２回分子科学討論会2008, 2008.09.
178.	三浦雅典, 青木百合子, 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, 第２回分子科学討論会2008, 2008.09.
179.	V. Pomogaev, A. Pomogaeva, F. L. Gu, 青木百合子, Elongation法を用いた電子スペクトル計算のためのＭＤ法, 第２回分子科学討論会2008, 2008.09.
180.	W. Chen, G. -T. Yu, A. Pomogaeva, F. L. Gu, 青木百合子, 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, 第２回分子科学討論会2008, 2008.09.
181.	F. L. Gu, Y. L. Ren, 青木百合子, Generalized Elongation法の開発と応用, 第２回分子科学討論会2008, 2008.09.
182.	A. Pomogaeva, F. L. Gu, B. Kirtman, 青木百合子, 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, 第２回分子科学討論会2008, 2008.09.
183.	W. Chen, G. -T. Yu, Y. Orimoto, F. L. Gu, and Y. Aoki, Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method, Chinese Chemical Society 2008(CCS 2008), 2008.07.
184.	G. -T. Yu, W. Chen, Y. Orimoto, F. L. Gu, and Y. Aoki, Theoretical Study on Static (Hyper) polarzabilities for Polymide by the Elongation Finite-Field Method, Chinese Chemical Society 2008(CCS 2008), 2008.07.
185.	Y. Aoki, F. L. Gu, M. Makowski, and J. Korchowiec, O(N) Quantum Chemistry Approach to Gigantic Systems by the Elongation Method, Current Trends in Theoretical Chemistry V (CTTC V), 2008.07.
186.	F. L. Gu, Y. Aoki, and Z. -R. Li, A new strategy to design nonlinear optical materials, Current Trends in Theoretical Chemistry V (CTTC　V), 2008.07.
187.	J. Lewandowski, M. Makowski, J. Korchowiec, Y. Aoki, and F. L. Gu, Elongation cutoff technique: an efficient sparse matrix algebra approach to linear scaling, Current Trends in Theoretical Chemistry V (CTTC V), 2008.07.
188.	A. Pomogaeva, V. Pomogaev, and Y. Aoki, Efficient Band Structure Calculations of Molecular Chains Including Heavy Atoms, International Symposium on Multi-scale Simulations of Biological and Soft Materials (MSBSM 2008), 2008.06.
189.	V. Pomogaev and Y. Aoki, Statistical method to build molecular electronic spectra with applying MD, International Symposium on Multi-scale Simulations of Biological and Soft Materials (MSBSM 2008), 2008.06.
190.	三浦雅典, 青木百合子, 線形応筓時間依存密度汎関数法を用いた高分子系の光誘起機能の解析と設計, 第57回高分子学会年次大会, 2008.05.
191.	A. Pomogaeva, B. Kirtman, F. L. Gu and Y. Aoki, Band structure Calculations For Quasi-one-Dimensional Systems By The Elongation Method, 9th Cross Straits Symposium on Materioals, Energy and Environmental Engineering （CSS9）, 2007.11.
192.	Y. Aoki, 大規模系への超高精度O(N)演算法とナノ・バイオ材料設計, CREST「マルチスケール・マルチフィジックス現象の統合シミュレーション」研究領域平成19年度公開シンポジウム, 2007.11.
193.	Y. Aoki, S. Ohnishi, and F. L. Gu, NLO material design of organic crystals by Elongation method, International Conference of Computational Methods in Sciences and Engineering　2007（ICCMSE 2007）, 2007.09.
194.	A. Pomogaeva, F. L. Gu, B. Kirtman, and Y. Aoki, Band Structure of Polymer Extracted from Oligomer Calculations, International Conference of Computational Methods in Sciences and Engineering　2007（ICCMSE 2007）, 2007.09.
195.	Y. Aoki, Large-scale computation by Elongation method and its application to NLO material design, International Conference of Computational Methods in Sciences and Engineering　2007（ICCMSE 2007）, 2007.09.
196.	鬼塚翔平、折本裕一、青木百合子, 有機強磁性体の設計指針の提案と高精度Ab initio 計算による検証, 第１回分子科学討論会2007, 2007.09.
197.	金城政信、三浦雅典、折本裕一、青木百合子, Si(111)上のアルカリ土類金属吸着と表面再構成に関する電子状態の研究, 第１回分子科学討論会2007, 2007.09.
198.	青木百合子、折本裕一、Gu FengLong, Elongation法による巨大系の計算-DNAの導電性解析, 第１回分子科学討論会2007, 2007.09.
199.	井手健太、折本裕一、青木百合子, π共役系高分子の末端制御によるNLO 材料設計, 第１回分子科学討論会2007, 2007.09.
200.	Pomogaeva Anna、Gu FengLong、Kirtman Bernard、青木百合子, 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, 第１回分子科学討論会2007, 2007.09.
201.	三浦雅典、Benoît CHAMPAGNE、青木百合子, 時間依存密度汎関数法を用いたシアニン色素の定量的解析, 第１回分子科学討論会2007, 2007.09.
202.	大西真一、折本裕一、Gu FengLong、青木百合子, 大規模系の超分極率計算-ブロックポリマー、結晶への応用, 第１回分子科学討論会2007, 2007.09.
203.	V. Pomogaev, F. L. Gu, and Y. Aoki, Probabilities of photoprocesses in substituted anthracenes and pyrans in gas phase or included among oligomers, VIII International Conference　ATOMIC AND MOLECULAR PULSED LASERS（AMPL　2007）, 2007.09.
204.	A. Pomogaeva, F. L. Gu, B. Kirtman, and Y. Aoki, Band structure built from oligomer calculations by the elongation method, VIII International Conference ATOMIC AND MOLECULAR PULSED LASERS （AMPL 2007）, 2007.09.
205.	Y. Aoki, S. Ohnishi, and F. L. Gu, NLO material design of organic crystals by Elongation method, VIII International Conference ATOMIC AND MOLECULAR PULSED LASERS （AMPL 2007）, 2007.09.
206.	M. Miura, B. Champagne, Y. Aoki , Investigating UV/visible absorption intensities: joint experimental-theoretical study on cyanine dyes, 分子分光学研究会夏期セミナー2007, 2007, 2007.07.
207.	青木百合子、大西真一、折本裕一、Gu Feng Long, 高分子の超効率的電子状態計算法－Elongation 法－の開発, 第56回高分子学会年次大会, 2007.05.
208.	折本裕一、Gu Feng Long、青木百合子, 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, 第56回高分子学会年次大会, 2007.05.
209.	金城政信、三浦雅典、折本裕一、青木百合子, Si(111)上のアルカリ土類金属吸着と表面再構成に関する電子状態の研究, 第56回高分子学会年次大会, 2007.05.
210.	三浦雅典、シャンパンベノワ、青木百合子, シアニン色素の紫外可視領域光学特性に対する量子化学的研究－理論計算による電子励起エネルギーと振動子強度の鎖長依存性, 第56回高分子学会年次大会, 2007.05.
211.	鬼塚翔平、折本裕一、Feng Long Gu、青木百合子, Elongation 法による超効率的有機強磁性高分子設計, 第56回高分子学会年次大会, 2007.05.
212.	井手健太、折本裕一、青木百合子, オリゴチオフェンの末端制御による構造転移の量子化学的研究, 第56回高分子学会年次大会, 2007.05.
213.	大西　真一, GAMESS-Elongation法によるNLO材料設計とKyu-ccおよびXeon上での並列演算効率検証, 先駆的科学計算に関するフォーラム2007分子科学計算, 2007.03.
214.	青木百合子, 高分子の機能設計のための高速高精度電子状態重合法－生体高分子・磁性・導電性・ＮＬＯ特性解析への適用, 日本材料学会、第60回高分子材料セミナー, 2006.12.
215.	F. L. Gu, Y. Aoki, and B. Kirtman, Elongation Coupled-Perturbed Hartree-Fock Method, International Conference of Computational Methods in Sciences and Engineering, 2006, 2006.10.
216.	Y. Aoki, F. L. Gu, T. Nanri, and K. Murakami, Elongation Method with Parallelization, International Conference of Computational Methods in Sciences and Engineering, 2006, 2006.10.
217.	金城政信、三浦雅典、白澤徹郎、栃原浩、青木百合子, Si(111)上のアルカリ土類金属吸着と表面再構成に関する電子状態の研究, 分子構造総合討論会、２００６, 2006.09.
218.	青木百合子、 F. L. Gu, 高精度Ab initio Elongation法の開発とその応用, 分子構造総合討論会、２００６, 2006.09.
219.	三浦雅典、折本裕一、青木百合子, 導電性分子性結晶のためのab initio解析的分子軌道法の開発, 分子構造総合討論会、２００６, 2006.09.
220.	大西真一、折本裕一、F. L. Gu、青木百合子, Elongation法によるポリジアセチレンおよびその置換体の非線形光学特性, 分子構造総合討論会、２００６, 2006.09.
221.	鬼塚翔平、折本裕一、 F. L. Gu、青木百合子, Ab initio 法によるRajca 型ラダーポリマーの高スピン安定性解析と機能設計, 分子構造総合討論会、２００６, 2006.09.
222.	折本裕一、 F. L. Gu、青木百合子, Elongation法による高分子の導電性・強磁性・NLO特性の効率的物性予測と機能設計への展開, 分子構造総合討論会、２００６, 2006.09.
223.	W. Q. Tian, M.-F. Ge, F. L. Gu, Y. Aoki, AuPt binary clusters: structure and reactivity within density functional theory, 6th Canadian Computational Chemistry Conference, 2006, 2006.07.
224.	W. Q. Tian, J.-K. Feng, Y. Aoki, C.-C.Sun, Efficiency improvements on the sum-over-states module for hyperpolarizability modeling and applications to fullerenes C60, C70, C180, and C240, 6th Canadian Computational Chemistry Conference, 2006, 2006.07.
225.	Y. Aoki and F. L. Gu, Elongation method for large systems and its application to NLO material design, 6th Canadian Computational Chemistry Conference, 2006, 2006.07.
226.	Y. Aoki, F. L. Gu, M. Makowski, J. Korchowiec, Performance of the Elongation Method for Large Systems, 25-th Chinese Chemical Society Congress, 2006 , 2006.07.
227.	A. Imamura and Y. Aoki, Molecular design of a pi-conjugated single-chain electronically conductive polymer, 25-th Chinese Chemical Society Congress, 2006 , 2006.07.
228.	Y. Aoki, Performance of the Elongation Method for Large Systems and its Application to NLO Material Design, The XIIth International Congress of Quantum Chemistry, 2006, 2006.05.
229.	折本裕一、 F. L. Gu、青木百合子, 分子スピンの制御による有機ナノ磁石の理論的設計, 第11回高分子計算機科学研究討論会、２００６, 2006.03.
230.	青木百合子、 F. L. Gu、 M. Makowski、大西真一, 高分子の電子状態の超効率的計算方法の開発とその応用, 第11回高分子計算機科学研究討論会、２００６, 2006.03.
231.	三浦雅典、折本裕一、青木百合子, 第一原理解析的分子軌道法の開発と高分子・分子性結晶への応用, 第11回高分子計算機科学研究討論会、２００6, 2006.03.
232.	Y. Wada, K. Mogi, Y. Aoki, Theoretical study for chemiadsorptions of Bi and Tl adatoms on Si(111) surface, The 7th Cross Straits Symposium on Materials, Energy, and Environmental Sciences　, 2005.12.
233.	M. Miura, Y. Orimoto, Y. Aoki, Quantum Chemical Approach to Si(100) Surface, The 7th Cross Straits Symposium on Materials, Energy, and Environmental Sciences　, 2005.12.
234.	S. Ohnishi, Y. Orimoto, F. L. Gu, Y. Aoki, Theoretical design for nonlinear optical materials, The 7th Cross Straits Symposium on Materials, Energy and Environmental Sciences　, 2005.12.
235.	Y. Orimoto, Y. Aoki, Interaction-path Analysis for a Design of Ferromagnetic Organic Materials, The 7th Cross Straits Symposium on Materials, Energy, and Environmental Sciences, 2005.12.
236.	F. L. Gu, B. Kirtman, Y. Aoki, Localization Scheme for the Elongation Method: in th e Presence of an Electric Field, International Conference of Computational Methods in Sciences and Engineering 2005, 2005.10.
237.	Y. Aoki, M. Makowski, F. L. Gu, Performance of the Elongation Method for Large Systems, International Conference of Computational Methods in Sciences and Engineering 2005, 2005.10.
238.	和田祐一、茂木孝一、青木百合子, Si(111)表面へのBiの吸着に関する理論的研究, 分子構造総合討論会、2005, 2005.09.
239.	三浦雅典、折本裕一、青木百合子, Si(100)-c(4×2)再構成に関する量子化学的研究, 分子構造総合討論会、2005, 2005.09.
240.	青木百合子、折本裕一, 有機強磁性高分子のスピン整列機構の量子化学的解明と設計, 分子構造総合討論会、2005, 2005.09.
241.	大西真一、折本裕一、 F. L. Gu、青木百合子, NLO材料設計のための超効率的計算方法および解析方法の開発, 分子構造総合討論会、2005, 2005.09.
242.	折本裕一、青木百合子, 軌道間相互作用解析に基づくスピン分極ワイヤーの設計, 分子構造総合討論会、2005, 2005.09.
243.	青木百合子、F. L. Gu、J. Korchowiec, 巨大系への高精度オーダーＮ法の開発と機能設計への応用, 第９回理論化学討論会、2005, 2005.05.
244.	大西真一、折本裕一、 F. L. GU、 J. Korchowiec、青木百合子, 有機非線形光学材料の理論的設計, 第54回高分子学会年次大会、2005, 2005.05.
245.	折本裕一、山口勝太、青木百合子, スピン分極分子ナノワイヤの物性予測と分子設計のための量子化学的研究, 第54回高分子学会年次大会、2005, 2005.05.
246.	滝下英成、折本裕一、山田康治、青木百合子, Elongation法による水素結合性高分子の量子化学的研究, 第54回高分子学会年次大会、2005, 2005.05.
247.	三浦雅典、折本裕一、山田康治、青木百合子, 表面再構成の量子化学的研究, 第54回高分子学会年次大会、2005, 2005.05.
248.	鹿子木亮太、三浦雅典、折本裕一、青木百合子, シリコン表面上へのタリウム原子の吸着に関する量子化学的研究, 第54回高分子学会年次大会、2005, 2005.05.
249.	青木百合子, 機能性高分子設計のための理論的重合法システム　（招待講演）, 社団法人企業研究会第１８期 CAMMフォーラム４月例会本例会, 2005.04.
250.	青木百合子, 巨大系の超効率的ab initio計算のためのElongation法の開発と機能設計への応用　（招待講演）, 富士通計算化学セミナー, 2005.04.
251.	大西真一、折本裕一、 F. L. Gu、青木百合子, 非線形光学材料の設計のための量子化学的研究, 第１０回高分子計算機科学討論会、2005, 2005.03.
252.	折本裕一、山口勝太、青木百合子, 有機量子スピン素子の機能制御のための量子化学的研究, 第１０回高分子計算機科学討論会、2005, 2005.03.
253.	滝下英成、 F. L. Gu、 J. Korchowiec、青木百合子, Elongation法の機能性有機材料への応用, 第１０回高分子計算機科学討論会, 2005.03.
254.	J. Korchowiec, F. L. Gu, Y. Aoki, Elongation Cutoff Technique for Linear SCF Scaling, 45th Sanibel Symposium 2005, 2005.03.
255.	青木百合子, 機能性高分子設計のための理論的重合法システ, 社団法人企業研究会第１８期 CAMMフォーラム４月例会本例会, 2005.01.
256.	青木百合子, 巨大系の超効率的ab initio計算のためのElongation法の開発と機能設計への応用, 富士通計算化学セミナー、2005, 2005.01.
257.	F. L. Gu, C. Benoit, Y. Aoki, Evaluation of Nonlinear Susceptibilities of 3-Methyl -4-nitropyridine 1-oxide Crystal: An Application of the Elongation Method to Nonlinear Optical Properties　（招待講演）, International Conference of Computational Methods in Sciences and Engineering 2004, 2004.11.
258.	Y.Aoki, J. Korchowiec, F. L. Gu, Elongation Method at Semi-empirical and ab initio Le vels for Large Systems　（招待講演）, International Conference of Computational Methods in Sciences and Engineering 2004, 2004.11.
259.	青木百合子, 機能性高分子設計のための効率的量子化学計算方法とその応用　（依頼講演）, 第94回触媒討論会, 2004.09.
260.	折本裕一, 青木百合子, 分子軌道法に基づく有機強磁性ポリマーの簡便な物性予測法とその材料設計への応用, 第53回高分子討論会, 2004.09.
261.	大西真一, F. L. GU, 青木百合子, Elongation-FF法による非線形光学材料の超効率的理論的設計, 第53回高分子討論会, 2004.09.
262.	今村詮, 青木百合子, 有限鎖ポリインの両末端構造修飾によるHOMO-LUMOギャップの消失－ ab-initio分子軌道法による理論的研究, 第53回高分子討論会, 2004.09.
263.	大西真一, F. L. Gu, 青木百合子, 高分子・固体の非線形光学材料の理論的設計方法の開発, 分子構造総合討論会2004, 2004.09.
264.	折本裕一, 山口勝太, 青木百合子, スピン間相互作用経路解析に基づく有機強磁性高分子の理論的設計法, 分子構造総合討論会2004, 2004.09.
265.	Y. Aoki, Development of RHF and UHF elongation methods and application to large polymer systems　（招待講演）, 24-th Chinese Chemical Society Congress, 2004.04.
266.	大西真一, F. L. Gu, 青木百合子, Elongation-FF法によるNLO高分子の理論的分子設計への応用, 第９回高分子計算機科学討論会, 2004.03.
267.	滝下英成, 折本裕一, 青木百合子, 効率的高分子計算法-Elongation法-の生体高分子コラーゲンへの応用と解析, 第９回高分子計算機科学討論会, 2004.03.
268.	折本裕一, 青木百合子, 高分子の構造転移反応に対するミクロな立場からの解析手法の開発とその応用, 第９回高分子計算機科学討論会, 2004.03.
269.	青木百合子, 機能性高分子の量子化学的設計方法と計算方法の開発　（依頼講演）, 分子構造討論会2003, 2003.09.
270.	青木百合子, 高分子の電子状態計算における効率的方法の開発と機能設計　（招待講演）, 高分子計算機科学研究会, 2002.12.
271.	青木百合子, 高分子の理論的重合法の強磁性クラスター設計への応用　（依頼講演）, 日本化学会第８２秋季年会(2002)シンポジウム－高分子科学における計算機シミュレーション最前線, 2002.09.
272.	Y. Aoki, Quantum Chemical Approach to the Cooperative Transition in the Conformation of Polysilane Derivatives　（招待講演）, Symposium on Computational Materials Chemistry, 2000.11.
273.	Y. Aoki, Theoretical Synthesis of Random Polymers based on the MO Method and its Applications to Polypeptides and Polysilane Derivatives　（招待講演）, Material Research Spring 2000 Meeting, 2000.04.
274.	青木百合子, 分子軌道の合成による巨大高分子系の電子状態の効率的計算方法の開発－ポリシラン誘導体やポリペプチド鎖への適用例および有機強磁性高分子設計への応用性について－　（招待講演）, 第４回高分子計算機科学研究会, 1999.12.
275.	青木百合子, 高分子の電子状態の計算方法と物性評価への応用　（招待講演）, 新化学発展協会先端化学技術部会, 1999.07.
276.	青木百合子, ランダム高分子の機能予測のための電子状態重合法の開発　(依頼講演), 日本化学会第75秋季年会シンポジウム, 1998.09.
277.	青木百合子, 機能性高分子設計のための理論的重合法　（招待講演）, 地域共同研究センター1998年度第６回先端技術講演会－計算化学実験の現状と未来展望, 1998.06.
278.	青木百合子, 巨大系の構造・物性のための分子軌道計算法の開発－理論的重合法による周期性高分子の電子状態－　（招待講演）, 第２２回アモルファス物質の物性と応用セミナー, 1995.12.
279.	青木百合子, 非周期性高分子の電子状態　（招待講演）, 「電子状態理論：その多様性と可能性」プログラム, 1995.08.
280.	青木百合子, 非周期性高分子の電子状態　（招待講演）, 第5回高分子計算機科学研究会－高分子の電子状態はどこまでわかるか, 1994.11.

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