Royal crown-shaped electride Li3-N3-Be containing two superatoms: New knowledge on aromaticity. - Zhi-Ru Li; Fang-Fang Wang; Di Wu 011; Ying Li; Wei Chen 014; Xiao-Ying Sun; Feng Long Gu; Yuriko Aoki (J. Comput. Chem., 2006)

Efficiency and accuracy of the elongation method as applied to the electronic structures of large systems. - Marcin Makowski; Jacek Korchowiec; Feng Long Gu; Yuriko Aoki (J. Comput. Chem., 2006)

Elongation method and supermolecule approach for the calculation of nonlinear susceptibilities. Application to the 3-Methyl-4-Nitropyridine 1-Oxide and 2-Methyl-4-Nitroaniline crystals. - Feng Long Gu; Maxime Guillaume; Edith Botek; Benoît Champagne 002; Frédéric Castet; Laurent Ducasse; Yuriko Aoki (J. Comput. Methods Sci. Eng., 2006)

Elongation method for linear scaling SCF calculations of polymers. - Jacek Korchowiec; Feng Long Gu; Yuriko Aoki (J. Comput. Methods Sci. Eng., 2006)

Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticity. - Wei-Qi Li; Wei-Quan Tian; Ji-Kang Feng; Zi-Zhong Liu; Ai-Min Ren; Chia-Chung Sun; Yuriko Aoki (J. Comput. Chem., 2007)

Elongation cutoff technique armed with quantum fast multipole method for linear scaling. - Jacek Korchowiec; Jakub Lewandowski; Marcin Makowski; Feng Long Gu; Yuriko Aoki (J. Comput. Chem., 2009)

Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties. - Masanori Miura; Yuriko Aoki (J. Comput. Chem., 2009)

The nitrogen edge-doped effect on the static first hyperpolarizability of the supershort single-walled carbon nanotube. - Hong-Liang Xu; Fang-Fang Wang; Zhi-Ru Li; Bing-Qiang Wang; Di Wu 011; Wei Chen 014; Guang-Tao Yu; Feng Long Gu; Yuriko Aoki (J. Comput. Chem., 2009)

Describing electron correlation effects in the framework of the elongation method - Elongation-MP2: Formalism, implementation and efficiency. - Marcin Makowski; Jacek Korchowiec; Feng Long Gu; Yuriko Aoki (J. Comput. Chem., 2010)

Theoretical study on nonlinear optical properties of the Li+[calix[4]pyrrole]Li-dimer, trimer and its polymer with diffuse excess electrons. - Guang-Tao Yu; Wei Chen 014; Feng Long Gu; Yuriko Aoki (J. Comput. Chem., 2010)

Elongation-CIS method: Describing excited states of large molecular systems in regionally localized molecular orbital basis. - Marcin Makowski; Feng Long Gu; Yuriko Aoki (J. Comput. Methods Sci. Eng., 2010)

Elongation method for electronic structure calculations of random DNA sequences. - Yuuichi Orimoto; Kai Liu; Yuriko Aoki (J. Comput. Chem., 2015)

Development of minimized mixing molecular orbital method for designing organic ferromagnets. - Xun Zhu; Yuriko Aoki (J. Comput. Chem., 2015)

Extent of structural change during the reaction and its relationship to isoselectivity in polypropylene polymerization with ansa-zirconocene/borate catalyst: A computational study. - Yuuichi Orimoto; Satoru Shirane; Yuriko Aoki (J. Comput. Chem., 2019)

Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers. - Denis Mashkovtsev; Wataru Mizukami; Jacek Korchowiec; Anna Stachowicz-Kusnierz; Yuriko Aoki (J. Comput. Chem., 2020)

Through-Space/Through-Bond Energy Decomposition Analysis Clarifies the Mechanism of Transition Mutation in DNA Containing O6-Methylguanine Lesion. - Mariia V. Ivonina; Yuuichi Orimoto; Yuriko Aoki (J. Comput. Chem., 2025)

Elongation Method-Based Alternating Multi-Directional Automated Property Optimization Process and Its Application. - Shichen Lin; Yuuichi Orimoto; Yuriko Aoki (J. Comput. Chem., 2025)