機能性分子/材料
- BN/Cナノチューブ
（非線形光学特性） -
W. Chen, G. -T. Yu, F. L. Gu, and Y. Aoki, Investigation on the Electronic Structures and Nonlinear Optical Properties of Pristine Boron Nitride and BN/C Heterostructured Single-Wall Nanotubes by the Elongation Method, J. Phys. Chem. C, 113, 8447-8454 (2009). - ポルフィリンワイヤ
（非線形光学特性） -
L. K. Yan, A. Pomogaeva, F. L. Gu, and Y. Aoki, Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method, Theor. Chem. Acc., 125, 511-520 (2010). - はしご型ポリジアセチレン
（非線形光学特性） -
W. Chen, G. -T. Yu, F. L. Gu, and Y. Aoki, Investigation on Nonlinear Optical Properties of Ladder-structure Polydiacetylenes Derivatives by Using the Elongation Finite-Field Method, Chem. Phys. Lett., 474, 175-179 (2009). - デンドリマー型高スピンポリマー
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X. Zhu, Y. Orimoto, and Y. Aoki, An efficient unrestricted PCM-elongation method for large high-spin polymer/dendrimer systems, Z. Phys. Chem., 230, 667–680 (2016). - Si(111)表面 ポリシラン・炭化水素鎖吸着
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R. Zhang, W. Q. Tian, F. L. Gu, and Y. Aoki, Theoretical studies on the adsorption of Si and C chains onto the unfaulted and faulted Si(111) surface, J. Phys. Chem. C, 111, 6350-6356 (2007).