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Journal of Computational Chemistry|March 7, 2009
Ab initio theory for treating local electron excitations in molecules and its performance for computing optical propertiesMasanori Miura, Yuriko AokiThe Journal of Chemical Physics|September 4, 2007
Assessment of time-dependent density functional schemes for computing the oscillator strengths of benzene, phenol, aniline, and fluorobenzeneMasanori Miura, Yuriko Aoki, Benoît ChampagneThe Journal of Physical Chemistry. A|December 11, 2012
Sharp increase in the (hyper)polarizabilities of quinoid-type isonaphtothiophene (INT) oligomers: a quantum chemical insightLizhi Jiang, Yuriko AokiThe Journal of Physical Chemistry. A|August 2, 2007
Strong electron correlation effects on first- and second-order hyperpolarizabilities in zwitterionic sigma-conjugated systems: its dependence on substituents, conformations, spacer size, and basis setsYuuichi Orimoto, Yuriko AokiJournal of Chemical Theory and Computation|December 3, 2015
Analytical Method for Predicting Ferromagnetic Properties of Benzyl-Radical Polymers Based on NBMO TheoryYuuichi Orimoto, Yuriko AokiJournal of Computational Chemistry|April 24, 2015
Development of minimized mixing molecular orbital method for designing organic ferromagnetsXun Zhu, Yuriko AokiThe Journal of Chemical Physics|July 17, 2016
Automated property optimization via ab initio O(N) elongation method: Application to (hyper-)polarizability in DNAYuuichi Orimoto, Yuriko AokiPhysical Chemistry Chemical Physics : PCCP|May 8, 2012
An elongation method for large systems toward bio-systemsYuriko Aoki, Feng Long GuJournal of Computational Chemistry|August 10, 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 AokiJournal of Chemical Theory and Computation|November 24, 2015
Substituent Effects on Menshutkin-Type Reactions in the Gas Phase and Solutions: Theoretical Approach from the Orbital Interaction ViewLizhi Jiang, Yuuichi Orimoto, Yuriko AokiPageof 7