About the Research
Research Theme
Development of chemical theories based on density functional theory
Keyword
DFT, long-range correction (LC), reactive orbital energy theory (ROET)
Research Outline
I have been engaged in the development of density functional theory (DFT) aimed at achieving comprehensive and high-precision descriptions of chemical phenomena. As a result, I developed a theoretical framework centered on long-range correction (LC) for DFT exchange functionals, successfully resolving many of the challenges associated with conventional DFT calculations. Currently, I am working on the integration of reaction electron theory based on reactive orbital energy theory (ROET), which is founded on LC functionals.
Representative Research Achievements
- A long-range correction scheme for generalized-gradient-approximation exchange functionals
H. Iikura, T. Tsuneda*, T. Yanai, K. Hirao, J. Chem. Phys., 2001, 115, 3540-3544
DOI: 10.1063/1.1383587 - On Koopmans’ theorem in density functional theory
T. Tsuneda*, J.-W. Song, S. Suzuki, K. Hirao, J. Chem. Phys., 2010, 133, 174101
DOI: 10.1063/1.3491272 - Reactivity index based on orbital energies
T. Tsuneda*, R. K. Singh, J. Comput. Chem., 2014, 35, 1093-1100
DOI: 10.1002/jcc.23599 - Bridging electron and nuclear motions in chemical reactions through electrostatic forces from reactive orbitals
T. Tsuneda, T. Taketsugu, Comm. Chem., 2025, 158, 158
DOI: 10.1038/s42004-025-01556-5 - Fenton reaction mechanism generating no OH radicals in Nafion membrane decomposition
T. Tsuneda, Sci. Reports, 2020, 10, 18144
DOI: 10.1038/s41598-020-74646-0