1. T. Tsuneda, H. Nakano, and K. Hirao,
    ``Study of low-lying electronic states of ozone by multireference Moeller-Plesset perturbation method'', J. Chem. Phys., 103, 6520 - 6528, 1995.
  2. H. Nakano, T. Tsuneda, T. Hashimoto, and K. Hirao,
    ``Theoretical study of the excited spectra of five-membered ring compounds cyclo pentadiene, furan and pyrrole'', J. Chem. Phys., 104, 2312 - 2320, 1995.
  3. T. Tsuneda and K. Hirao,
    ``A new spin-polarized Colle-Salvetti-type correlation energy functional'', Chem. Phys. Lett., 268, 510 - 520, 1997.
  4. N. Tajima, T. Tsuneda, F. Toyama, and K. Hirao,
    ``A new mechanism for the first carbon-carbon bond formation in the MTG process: a theoretical study'', J. Am. Chem. Soc., 120, 8222 - 8229, 1998.
  5. T. Tsuneda, T. Suzumura, and K. Hirao,
    ``A new one-parameter progressive Colle-Salvetti-type correlation functional'', J. Chem. Phys., 110, 10664 - 10678, 1999.
  6. T. Tsuneda, T. Suzumura, and K. Hirao,
    ``A reexamination of exchange energy functionals'', J. Chem. Phys., 111, 5656 - 5667, 1999.
  7. S. Yanagisawa, T. Tsuneda, and K. Hirao,
    ``An investigation of density functionals: the first-row transition metal dimer calculations'', J. Chem. Phys., 112, 545 - 553, 2000.
  8. T. Tsuneda and K. Hirao,
    ``Parameter-free exchange functional'', Phys. Rev. B, 62, 15527 - 15531, 2000.
  9. S. Yanagisawa, T. Nakajima, T. Tsuneda, and K. Hirao,
    ``The Relativistic Effect on Energies of Light Elements: A RESC-BOP Study'', J. Mol. Struct. (Theochem) (Fraga Special Issue), 537, 63 - 70, 2001.
  10. T. Tsuneda, M. Kamiya, N. Morinaga, and K. Hirao,
    ``A transversing connection between density functionals'', J. Chem. Phys., 114, 6505 - 6513, 2001.
  11. S. Yanagisawa, T. Tsuneda, and K. Hirao,
    ``Investigation of the use of density functionals in the second- and third-row transition metal dimer calculations'', J. Comput. Chem., 22, 1995 - 2009, 2001.
  12. H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao,
    ``A long-range correction scheme for generalized-gradient-approximation exchange functionals'', J. Chem. Phys., 115, 3540 - 3544, 2001.
  13. M. Kamiya, T. Tsuneda and K. Hirao,
    ``A density functional study of van der Waals interactions'', J. Chem. Phys., 117, 6010 - 6015, 2002.
  14. T. Tsuneda, M. Kamiya and K. Hirao,
    ``Regional self-interaction correction of density functional theory'', J. Comput. Chem., 24, 1592 - 1598, 2003.
  15. Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai and K. Hirao,
    ``A long-range-corrected time-dependent density functional theory'', J. Chem. Phys., 120, 8425 - 8433, 2004.
  16. S. Yanagisawa, T. Tsuneda, K. Hirao and Y. Matsuzaki,
    ``Theoretical investigation of adsorption of organic molecules onto Fe(110) surfaces'', J. Mol. Struct. (Theochem), 716, 45 - 60, 2005.
  17. M. Kamiya, H. Sekino, T. Tsuneda, and K. Hirao,
    ``Nonlinear optical property calculation by long-range-corrected coupled-perturbed Kohn-Sham method'', J. Chem. Phys., 122, 234111(1-10), 2005.
  18. T. Sato, T. Tsuneda and K. Hirao,
    ``Van der Waals interactions studied by density functional theory'', Mol. Phys. (Handy special issue), 103, 1151 - 1164, 2005 .
  19. S. Yanagisawa, T. Tsuneda and K. Hirao,
    ``Investigation of dominant electron configurations in time-dependent density functional theory'', J. Theor. Comp. Chem. (APCTCC Special Issue), 4, 265 - 280, 2005.
  20. T. Hattori, T. Toraishi, T. Tsuneda, S. Nagasaki, and S. Tanaka,
    ``Chemical Exchange Reaction of Glycinatocopper(II) Complex in Water: A Theoretical Study'', J. Phys. Chem. A., 109, 10403 - 10409, 2005.
  21. T. Sato, T. Tsuneda, and K. Hirao,
    ``A density-functional study on π-aromatic interaction: Benzene dimer and naphthalene dimer'', J. Chem. Phys., 123, 124307(1-10), 2005.
  22. S. Tokura, T. Tsuneda, and K. Hirao,
    ``Long-range-corrected time-dependent density functional study on electronic spectra of five-membered ring compounds and free-base porphyrin'', J. Theor. Comp. Chem. (APCTCC Special Issue), 5, 925 - 944, 2006.
  23. M. Chiba, T. Tsuneda, and K. Hirao,
    ``An efficient state-specific scheme of time-dependent density functional theory'', Chem. Phys. Lett., 420, 391 - 396, 2006.
  24. M. Chiba, T. Tsuneda, and K. Hirao,
    ``Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory'', J. Chem. Phys., 123, 144106(1-11), 2006.
  25. T. Toraishi, T. Tsuneda, and S. Tanaka,
    ``Theoretical Study on Molecular Property of Protactinium(V) and Uranium(VI) Oxocations:  Why Does Protactinium(V) Form Monooxo Cations in Aqueous Solution?'', J. Phys. Chem. A, 110, 13303 - 13309, 2006.
  26. M. Chiba, T. Tsuneda, and K. Hirao,
    ``Long-range corrected time-dependent density functional study on fluorescence mechanism of 4,4'-dimethylaminobenzonitrile'', J. Chem. Phys., 124, 034504(1-11), 2007.
  27. S. Tokura, K. Yagi, T. Tsuneda, and K. Hirao,
    ``Anharmonic vibrational state calculations in the electronic excited states studied by time-dependent density functional theory'', Chem. Phys. Lett., 436, 30 - 35, 2007.
  28. J.-W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao,
    ``Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter'', J. Chem. Phys., 126, 154105(1-7), 2007.
  29. T. Sato, T. Tsuneda, and K. Hirao,
    ``Long-range corrected density functional study on weakly bound systems: Balanced descriptions of various types of molecular interactions'', J. Chem. Phys., 126, 234114(1-12), 2007.
  30. S. Tokura, T. Sato, T. Tsuneda, T. Nakajima, and K. Hirao,
    ``A dual-level state-specific time-dependent density functional theory'', J. Comput. Chem., 29, 1187 - 1197, 2008.
  31. K. Yagi, Y. Okano, T. Sato, Y. Kawashima, T. Tsuneda, and K. Hirao,
    ``Water cluster anions studied by the long-range corrected density functional theory'', J. Phys. Chem. A, 112, 9845 - 9853, 2008.
  32. S. Takeuchi, S. Ruhman, T. Tsuneda, M. Chiba, T. Taketsugu, and T. Tahara,
    ``Spectroscopic Tracking of Structural Evolution in Ultrafast Photoisomerization'', Science, 322, 1073 - 1077, 2008.
  33. T. Tsuneda, T. Hirosawa, Y. Nakatsuka, and K. Hirao,
    ``Theoretical Investigations on How to Reproduce d-p Bonds: Transition Metal-cation Benzene Complex Calculations'', Bulletin of Chemical Society of Japan, 82, 1367 - 1371, 2009.
  34. A. Nakata, T. Tsuneda, and K. Hirao,
    ``Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations'', J. Comput. Chem., 30, 2583 - 2593, 2009.
  35. T. Hattori, K. Ishida, T. Saito, A. Scheinost, T. Tsuneda, S. Nagasaki, and S. Tanaka,
    ``The structure of monomeric and dimeric uranyl adsorption complexes on gibbsite: A combined DFT and EXAFS study'', Geochimica et Cosmochimica Acta, 73, 5975 - 5988, 2009.
  36. R. Kishi, M. Nakano, A. Takebe, H. Fukui, T. Minami, K. Kubota, H. Takahashi, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek, and T. Tsuneda,
    ``Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems'', J. Chem. Phys., 132, 094107(1 - 11), 2010.
  37. A. Nakata, T. Tsuneda, and K. Hirao,
    ``Modified regional self-interaction correction scheme based on the pseudospectral method'', J. Phys. Chem. A, 114, 8521 - 8528, 2010.
  38. J.-W. Song, T. Tsuneda, T. Sato, and K. Hirao,
    ``Calculations of Alkane Energies Using Long-range Corrected DFT Combined with Intramolecular van der Waals Correlation'', Organic Lett., 12, 1340 - 1343, 2010.
  39. H. Motegi, T. Takayanagi, T. Tsuneda, K. Yagi, T. Nagata, and R. Nakanishi,
    ``Theoretical study on the excess electron binding mechanism in the [CH3NO2・(H2O)n]- (n = 1 - 6) anion clusters'', J. Phys. Chem. A, 114, 8939 - 8947, 2010.
  40. T. Tsuneda, J.-W. Song, S. Suzuki, and K. Hirao,
    ``On Koopmans' theorem in density functional theory'', J. Chem. Phys., 133, 174101(1
    -9), 2010.
  41. Y. Nakatsuka, T. Tsuneda, T. Sato, and K. Hirao,
    ``Theoretical Investigations on the Photoinduced Phase Transition Mechanism of Tetrathiafulvalene-p-chloranil'',
    J. Chem. Theor. Comput., 7, 2233-2239, 2011.
  42. R. K. Singh, T. Tsuneda, and K. Hirao,
    ``An Examination of Density Functionals on Aldol, Mannich, and a-Aminoxylation Reaction Enthalpy Calculations'', Theor. Chem. Acc. (Nagase Festschrift) 130, 153-160, 2011.
  43. J.-W. Song, T. Tsuneda, T. Sato, and K. Hirao,
    ``An examination of density functional theories on isomerization energy calculations of organic molecules'', Theor. Chem. Acc. (Imamura Festschrift) 130, 851-857, 2011.
  44. A. Nakata, T. Tsuneda, and K. Hirao,
    ``Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions'', J. Chem. Phys. 135, 224106(1-9), 2011.
  45. S. Suzuki, T. Tsuneda, and K. Hirao,
    ``A theoretical investigation on photocatalytic oxidation on the TiO2 surface'', J. Chem. Phys. 136, 024706(1-6), 2012.
  46. R. K. Singh and T. Tsuneda,
    ``Reaction Energetics on Long-range Corrected Density Functional Theory: Diels-Alder Reactions'',J. Comput. Chem., 34, 379-386, 2013.
  47. M. A. Addicoat, Y. Nishimura, T. Sato, T. Tsuneda, and S. Irle,
    ``Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer'', J. Comput. Chem., 30, 2583 - 2593, 2009.
  48. A. Nakata and T. Tsuneda,
    ``Density functional theory for comprehensive orbital energy calculations'',  J. Chem. Phys. 139, 064102(1-10), 2013.