Kyushu University [Sumiya Yosuke (Assistant Professor) Institute for Materials Chemistry and Engineering, Department of Fundamental Organic Chemistry]

Sumiya Yosuke

Last modified date：2023.11.22

Assistant Professor / Department of Fundamental Organic Chemistry / Institute for Materials Chemistry and Engineering

Papers

1.	A. Shrestha, Y. Sumiya, K. Okazawa, T. Uwabe, K. Yoshizawa, Molecular Understanding of Adhesion of Epoxy Resin to Graphene and Graphene Oxide Surfaces in Terms of Orbital Interactions, Langmuir, 2023.04, [URL].
2.	Y. Sumiya, Y. Tsuji, K. Yoshizawa, Shear adhesive strength between epoxy resin and copper surfaces: a density functional theory study, Phys. Chem. Chem. Phys, 2022.10, [URL].
3.	Y. Sumiya, Y. Harabuchi, Y. Nagata, S. Maeda, Quantum chemical calculations to trace back reaction paths for the prediction of reactants., JACS Au, 2022.05, The long-due development of a computational method for the ab initio prediction of chemical reactants that provide a target compound has been hampered by the combinatorial explosion that occurs when reactions consist of multiple elementary reaction processes. To address this challenge, we have developed a quantum chemical calculation method that can enumerate the reactant candidates from a given target compound by combining an exhaustive automated reaction path search method with a kinetics method for narrowing down the possibilities. Two conventional name reactions were then assessed by tracing back the reaction paths using this new method to determine whether the known reactants could be identified. Our method is expected to be a powerful tool for the prediction of reactants and the discovery of new reactions..
4.	Y. Sumiya, Y. Tsuji, K. Yoshizawa, Peel adhesion strength between epoxy resin and hydrated silica surface: A density functional theory study., ACS Omega, 2022.06.

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