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2020 – today
- 2020
[j15]Denis Mashkovtsev, Wataru Mizukami
, Jacek Korchowiec, Anna Stachowicz-Kusnierz, Yuriko Aoki:
Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymers. J. Comput. Chem. 41(25): 2203-2212 (2020)
2010 – 2019
- 2019
- [j14]Yuuichi Orimoto, Satoru Shirane, Yuriko Aoki:
Extent of structural change during the reaction and its relationship to isoselectivity in polypropylene polymerization with ansa-zirconocene/borate catalyst: A computational study. J. Comput. Chem. 40(30): 2622-2635 (2019) - 2015
- [j13]Xun Zhu, Yuriko Aoki:
Development of minimized mixing molecular orbital method for designing organic ferromagnets. J. Comput. Chem. 36(16): 1232-1239 (2015) - [j12]Yuuichi Orimoto, Kai Liu, Yuriko Aoki:
Elongation method for electronic structure calculations of random DNA sequences. J. Comput. Chem. 36(28): 2103-2113 (2015) - 2010
- [j11]Guang-Tao Yu, Wei Chen, Feng Long Gu, Yuriko Aoki:
Theoretical study on nonlinear optical properties of the Li+[calix[4]pyrrole]Li-dimer, trimer and its polymer with diffuse excess electrons. J. Comput. Chem. 31(4): 863-870 (2010) - [j10]Marcin Makowski, Jacek Korchowiec, Feng Long Gu, Yuriko Aoki:
Describing electron correlation effects in the framework of the elongation method - Elongation-MP2: Formalism, implementation and efficiency. J. Comput. Chem. 31(8): 1733-1740 (2010) - [j9]Marcin Makowski, Feng Long Gu, Yuriko Aoki:
Elongation-CIS method: Describing excited states of large molecular systems in regionally localized molecular orbital basis. J. Comput. Methods Sci. Eng. 10(3-6): 473-481 (2010)
2000 – 2009
- 2009
- [j8]Hong-Liang Xu, Fang-Fang Wang, Zhi-Ru Li, Bing-Qiang Wang, Di Wu, Wei Chen, Guang-Tao Yu, Feng Long Gu, Yuriko Aoki:
The nitrogen edge-doped effect on the static first hyperpolarizability of the supershort single-walled carbon nanotube. J. Comput. Chem. 30(7): 1128-1134 (2009) - [j7]Masanori Miura, Yuriko Aoki:
Ab initio theory for treating local electron excitations in molecules and its performance for computing optical properties. J. Comput. Chem. 30(14): 2213-2230 (2009) - [j6]Jacek Korchowiec, Jakub Lewandowski, Marcin Makowski, Feng Long Gu, Yuriko Aoki:
Elongation cutoff technique armed with quantum fast multipole method for linear scaling. J. Comput. Chem. 30(15): 2515-2525 (2009) - 2007
- [j5]Wei-Qi Li, Wei-Quan Tian, Ji-Kang Feng, Zi-Zhong Liu, Ai-Min Ren, Chia-Chung Sun, Yuriko Aoki:
Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticity. J. Comput. Chem. 28(9): 1467-1475 (2007) - 2006
- [j4]Zhi-Ru Li, Fang-Fang Wang, Di Wu, Ying Li, Wei Chen, Xiao-Ying Sun, Feng Long Gu, Yuriko Aoki:
Royal crown-shaped electride Li3-N3-Be containing two superatoms: New knowledge on aromaticity. J. Comput. Chem. 27(8): 986-993 (2006) - [j3]Marcin Makowski, Jacek Korchowiec, Feng Long Gu, Yuriko Aoki:
Efficiency and accuracy of the elongation method as applied to the electronic structures of large systems. J. Comput. Chem. 27(13): 1603-1619 (2006) - [j2]Feng Long Gu, Maxime Guillaume, Edith Botek, Benoît Champagne, Frédéric Castet, Laurent Ducasse, Yuriko Aoki:
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. J. Comput. Methods Sci. Eng. 6(1-4): 171-188 (2006) - [j1]Jacek Korchowiec, Feng Long Gu, Yuriko Aoki:
Elongation method for linear scaling SCF calculations of polymers. J. Comput. Methods Sci. Eng. 6(1-4): 189-200 (2006)
Coauthor Index
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