About the Research
Research Theme
Ab initio molecular dynamics studies of ultrafast excited-state processes
Keyword
Computational Chemistry, Ultrafast Excited-state Dynamics, Photochemistry
Research Outline
We develop theoretical approaches that combine ab initio electronic structure calculations and molecular dynamics to analyze ultrafast reaction processes following photoexcitation. In close collaboration with experimental researchers conducting ultrafast spectroscopy, we elucidate photochemical reaction mechanisms in real systems from both computational and experimental perspectives.
Representative Research Achievements
- Theoretical Insights into Ultrafast-Decaying and Long-Lived States of ortho-Nitrophenol upon Photoexcitation in the Gas Phase
S. Wada, T. Tsutsumi, K. Saita, T. Sekikawa, T. Taketsugu, J. Phys. Chem. Lett., 2025, 16, 5373-5380
DOI: 10.1021/acs.jpclett.5c00785 - Ab initio molecular dynamics study of intersystem crossing dynamics for MH2 (M = Si, Ge, Sn, Pb) on spin-pure and spin-mixed potential energy surfaces
S. Wada, T. Tsutsumi, K. Saita, T. Taketsugu, J. Comp. Chem., 2024, 45, 552-562
DOI: 10.1002/jcc.27271 - Real-Time Probing of an Atmospheric Photochemical Reaction by Ultrashort Extreme Ultraviolet Pulses: Nitrous Acid Release from o‑Nitrophenol
Y. Nitta, O. Schalk, H. Igarashi, S. Wada, T. Tsutsumi, K. Saita, T. Taketsugu, and T. Sekikawa, J. Phys. Chem. Lett., 2021, 12, 674-679
DOI: 10.1021/acs.jpclett.0c03297