研究紹介
研究テーマ
Application of network/graph theory to chemical reaction design and analysis
キーワード
Graph theory, higher-order network theory, simplicial complexes, applications of persistent homology, spectral methods in network theory, machine learning over networks
研究概要
My interests lie in the description of chemical reaction network properties that help us to relate complex dynamical system behavior of chemical species to the structure of the underlying graph/hypergraph.
関連する研究記事
業績一覧
2024年
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Boron-Induced Transformation of Ultrathin Au Films into Two-Dimensional Metallic Nanostructures
, N. Vinogradov, D. Duncan, T. Lee, M. Tsitsvero, T. Taketsugu, A. Lyalin, Nat. Commun., 2024, 15, Article number: 10518
DOI: 10.1038/s41467-024-54464-y
2023年
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A Steric-Repulsion-Driven Clutch Stack of Triaryltriazines: Correlated Molecular Rotations and a Thermoresponsive Gearshift in the Crystalline Solid
, R. Kitsu, N. Hammyo, A. Sato-Tomita, M. Mizuno, A. S. Mikherdov, M. Tsitsvero, A. Lyalin, T. Taketsugu, H. Ito, J. Am. Chem. Soc., 2023, 145, 50, 27512-27520
DOI: 10.1021/jacs.3c08909
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NMR Spectrum Prediction for Dynamic Molecules by Machine Learning: A Case Study of Trefoil Knot Molecule
, J. Pirillo, Y. Hijikata, T. Komatsuzaki, J. Chem. Phys., 2023, 21;158(19), 194108
DOI: 10.1063/5.0147398