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The 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 AokiMolecules (Basel, Switzerland)|May 7, 2025
Mechanistic Study of Substituent Effect on Photoinduced O-C Bond Activation in PolycarbonateXiao Huang, Yuuichi Orimoto, Yuriko AokiMolecules (Basel, Switzerland)|June 13, 2025
Application of Elongation Method-Based Alternating Property Optimization: (Hyper)polarizability of Substituted PolyfuranShichen Lin, Yuuichi Orimoto, 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 ChampagneMaterials (Basel, Switzerland)|August 16, 2017
An Efficient Local Molecular Dynamics Polymerization Simulation Combined with an Ab Initio MO MethodPeng Xie, Yuuichi Orimoto, Yuriko AokiThe Journal of Physical Chemistry. A|July 28, 2021
Theoretical Analysis of Properties of Ground and Excited States for Photodissociation of the C-O Bond in PolycarbonatesXiao Huang, Yuuichi Orimoto, Yuriko AokiThe Journal of Physical Chemistry. A|October 3, 2024
Photodegradation Pathways of Aliphatic Polyamide through Conical Intersection between Ground and Excited StatesJingcheng Sang, Yuuichi Orimoto, Yuriko AokiPageof 549