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Yuuichi Orimoto

Hiroshima University

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Publication

Featured researches published by Yuuichi Orimoto.

COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007): VOLUME 1 | 2007

Elongation method applied to aperiodic systems- Random polypeptides, high spin alignment, polymer in solvent, and DNA

Yuriko Aoki; Fenglong Gu; Yuuichi Orimoto; S. Suhai; A. Imamura

A theoretical method, which makes us possible to efficiently obtain the electronic states of random polymers by combining oligomers at a time, is proposed. This technique is developed at the both levels of semi‐empirical method by incorporating it into MOPAC and ab initio method into GAMESS program packages. The reliability and the efficiency of this method are confirmed by applying mostly to aperiodic systems such as random polypeptides, open‐shell system with spin helix, polythiophenes in solvent, and DNA.

International Journal of Quantum Chemistry | 1999

Ab initio through space/bond interaction analysis on the stereoelectronic effect by modifying the exponents of the basis set

Akira Imamura; Hiroyuki Sugiyama; Yuuichi Orimoto; Yuriko Aoki

International Journal of Quantum Chemistry | 2005

NBO-based CI/MP through-space/bond interaction analysis and its application to stereoelectronic effects in SN2 reactions

Yuuichi Orimoto; Kazunari Naka; Yuriko Aoki

International Journal of Quantum Chemistry | 2002

Ab initio through-space/bond interaction analysis of the long C-C bonds in Bi(anthracene-9,10-dimethylene) photoisomers

Yuuichi Orimoto; Yuriko Aoki

Theoretical Chemistry Accounts | 1999

Molecular and electronic structures of bipolaron in poly-para-phenylene in terms of molecular orbital symmetry

Akira Imamura; Yuuichi Orimoto; Yuriko Aoki

Physical Review A | 2003

Enhanced hyperpolarizability via electron correlations in donor-σ-acceptor systems

Yuuichi Orimoto; Yuriko Aoki

International Journal of Quantum Chemistry | 2003

Pure through-bond state in organic molecules for analysis of the relationship between intramolecular interactions and total energy

Yuuichi Orimoto; Yuriko Aoki

Physical Review B | 2002

Poly(para-phenylene) with the end structure of CH2-(C6H4)n-H provides nearly zero band gaps in long chains with n>6

Yuriko Aoki; Tomofumi Tada; Yuuichi Orimoto

Journal of Polymer Science Part A | 2003

Important role of Si main chain for solvatochromism in poly[bis(4-propoxybutyl)silylene]

Yuuichi Orimoto; Yuriko Aoki

54th SPSJ Annual Meeting 2005 | 2005

Quantum chemical study on spin-polarized molecular wire using elongation method

Yuuichi Orimoto; Syota Yamaguchi; Yuriko Aoki

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Yuriko Aoki

Kyushu University

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Akira Imamura

Hiroshima Kokusai Gakuin University

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Masanori Miura

Kyushu University

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A. Imamura

Kyushu University

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Fenglong Gu

Kyushu University

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Hidenari Takishita

Hiroshima University

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Hiroyuki Sugiyama

Hiroshima University

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Kazunari Naka

Hiroshima University

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Kouji Yamada

Hiroshima University

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Ryota Kanakogi

Kyushu University

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