Yuriko Aoki - researchr alias

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Viewing Publication 1 - 15 from 15

2020

Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymersDenis Mashkovtsev, Wataru Mizukami, Jacek Korchowiec, Anna Stachowicz-Kusnierz, Yuriko Aoki. jcc, 41(25):2203-2212, 2020. [doi]

2019

Extent of structural change during the reaction and its relationship to isoselectivity in polypropylene polymerization with ansa-zirconocene/borate catalyst: A computational studyYuuichi Orimoto, Satoru Shirane, Yuriko Aoki. jcc, 40(30):2622-2635, 2019. [doi]

2015

Elongation method for electronic structure calculations of random DNA sequencesYuuichi Orimoto, Kai Liu, Yuriko Aoki. jcc, 36(28):2103-2113, 2015. [doi]

Development of minimized mixing molecular orbital method for designing organic ferromagnetsXun Zhu, Yuriko Aoki. jcc, 36(16):1232-1239, 2015. [doi]

2010

2009

2007

Electronic properties of tricoordinated phosphorus in hexagonal phosphininium compounds and molecular aromaticityWei-Qi Li, Wei-Quan Tian, Ji-Kang Feng, Zi-Zhong Liu, Ai-Min Ren, Chia-Chung Sun, Yuriko Aoki. jcc, 28(9):1467-1475, 2007. [doi]

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 crystalsFeng Long Gu, Maxime Guillaume, Edith Botek, Benoît Champagne, Frédéric Castet, Laurent Ducasse, Yuriko Aoki. jcmse, 6(1-4):171-188, 2006. [doi]

Elongation method for linear scaling SCF calculations of polymersJacek Korchowiec, Feng Long Gu, Yuriko Aoki. jcmse, 6(1-4):189-200, 2006. [doi]

Royal crown-shaped electride Li3-N3-Be containing two superatoms: New knowledge on aromaticityZhi-Ru Li, Fang-Fang Wang, Di Wu, Ying Li, Wei Chen, Xiao-Ying Sun, Feng Long Gu, Yuriko Aoki. jcc, 27(8):986-993, 2006. [doi]

Efficiency and accuracy of the elongation method as applied to the electronic structures of large systemsMarcin Makowski, Jacek Korchowiec, Feng Long Gu, Yuriko Aoki. jcc, 27(13):1603-1619, 2006. [doi]

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