About the Research
Research Theme
Application of network/graph theory to chemical reaction design and analysis
Keyword
Graph theory, higher-order network theory, simplicial complexes, applications of persistent homology, spectral methods in network theory, machine learning over networks
Research Outline
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.
Related Research
Publications
2023
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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