Kyushu University Academic Staff Educational and Research Activities Database
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Yuriko Aoki Last modified date:2024.01.05

Graduate School
Undergraduate School

 Reseacher Profiling Tool Kyushu University Pure
Academic Degree
Doctor of Science
Country of degree conferring institution (Overseas)
Field of Specialization
Quantum Chemistry
ORCID(Open Researcher and Contributor ID)
Total Priod of education and research career in the foreign country
Research Interests
  • Highly accurate Order(N) computational method for gigantic systems and material design for nano-bio systems
    keyword : Quantum chemistry, electronic states, MO method, gigantic systems, polymers,Elongation method
Current and Past Project
  • The conventional quantum chemical approach based on the molecular orbital method is difficult to apply to large systems like biopolymers, though it is useful for small molecules. We are developing the Elongation method that makes it possible to obtain the electronic states of large aperiodic polymers, treating only a few units at a time of the total system. This study develops the construction of molecular design integrated system of functional polymers and the relation software by combining the quantum-chemical method for obtaining physical properties with the efficient Elongation method. This software can assist with the molecular design of functional polymers, and drastic cost reduction of material synthesis can be expected.
Academic Activities
1. D. Mashkovtsev, Y. Orimoto, and Y. Aoki, Fast and accurate calculation of UV-Vis spectrum with Modified Local Excitation Approximation, J. Chem. Theory Comput.,, 19, 5548-5562, 2023.07.
Works, Software and Database
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1. M. Ivonina, Y. Orimoto, and Y. Aoki, Through-space/Through-bond method for analyzing molecular orbital interactions and its application to DNA mutations (Physical Chemistry Chemical Physics poster award), The 10th edition of the conference of The Asia Pacific Association of Theoretical and Computational Chemists (APATCC-10), 2023.02, [URL], Being able to quantify molecular orbital interactions is helpful for studying properties of molecular systems such as stability, reactivity, chemical bonds pattern, etc. For this purpose, we developed an ab initio approach for analyzing various molecular orbital interactions that occur through space and through bond, the so-called “Through-space/Through-bond” (TS/TB) method.
The proposed approach is based on the idea of extremely increasing the absolute value of exponent for interacting orbitals and, thus, cutting off the corresponding one- and two-electron integrals. Within two rounds of SCF calculation (i.e., one before and one after cutting off integrals) it is possible to estimate the contribution of target interaction into system stability through the difference in the resulting total energies.
In this presentation, we will discuss the concept of TS/TB method and some relevant features: (1) using natural orbitals instead of Gaussian-type orbitals to investigate charge transfer or conjugation effects, (2) taking solvent effect into account via PCM integrals, and (3) including electron correlation via MP2 correction. As an application example, we will demonstrate how TS/TB method was used to evaluate the inter- and intra-molecular interactions (i.e. hydrogen bonds, π-conjugation, stacking) in a DNA fragment that includes O6-methylated guanine lesion, which causes transition mutation G···C→A···T..
  • for outstanding research in quantum chemistry