査読付き論文（＊は責任著者）
1. ``Study of low-lying electronic states of ozone by multireference Møller-Plesset perturbation method'', T. Tsuneda, H. Nakano, and *K. Hirao, J. Chem. Phys., vol. 103, pp6520 - 6528, 1995.
2. ``Theoretical study of the excited spectra of five-membered ring compounds cyclopentadiene, furan and pyrrole'', *H. Nakano, T. Tsuneda, T. Hashimoto, and K. Hirao, J. Chem. Phys., vol. 104, pp2312 - 2320, 1995.
3. ``A new spin-polarized Colle-Salvetti-type correlation energy functional'', *T. Tsuneda and K. Hirao, Chem. Phys. Lett., vol. 268, pp510 - 520, 1997.
4. ``A new mechanism for the first carbon-carbon bond formation in the MTG process: a theoretical study'', *N. Tajima, T. Tsuneda, F. Toyama, and K. Hirao, J. Am. Chem. Soc., vol. 120, pp8222 - 8229, 1998.
5. ``A new one-parameter progressive Colle-Salvetti-type correlation functional'', *T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys., vol. 110, pp10664 - 10678, 1999.
6. ``A reexamination of exchange energy functionals'', *T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys., vol. 111, pp5656 - 5667, 1999.
7. ``An investigation of density functionals: the first-row transition metal dimer calculations'', S. Yanagisawa, *T. Tsuneda, and K. Hirao, J. Chem. Phys., vol. 112, pp545 - 553, 2000.
8. ``Parameter-free exchange functional'', *T. Tsuneda and K. Hirao, Phys. Rev. B, vol. 62, pp15527 - 15531, 2000.
9. ``The relativistic effect on energies of light elements: A RESC-BOP Study'', S. Yanagisawa, T. Nakajima, T. Tsuneda, and *K. Hirao, J. Mol. Struct. (Theochem) (Fraga Special Issue), vol. 537, pp63 - 70, 2001.
10. ``A transversing connection between density functionals'', *T. Tsuneda, M. Kamiya, N. Morinaga, and K. Hirao, J. Chem. Phys., vol. 114, pp6505 - 6513, 2001.
11. ``Investigation of the use of density functionals in the second- and third-row transition metal dimer calculations'', *S. Yanagisawa, T. Tsuneda, and K. Hirao, J. Comput. Chem., vol. 22, pp1995-2009, 2001.
12. ``A long-range correction scheme for generalized-gradient-approximation exchange functionals'', H. Iikura, *T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys., vol. 115, pp3540 - 3544, 2001.
13. ``A density functional study of van der Waals interactions'', M. Kamiya, *T. Tsuneda and K. Hirao, J. Chem. Phys., vol. 117, pp6010 - 6015, 2002.
14. ``Regional self-interaction correction of density functional theory'', *T. Tsuneda, M. Kamiya and K. Hirao, J. Comput. Chem., vol. 24, pp1592 - 1598, 2003.
15. ``A long-range-exchange-corrected time-dependent density functional theory'', Y. Tawada, *T. Tsuneda, S. Yanagisawa, T. Yanai and K. Hirao, J. Chem. Phys., vol. 120, pp8425 - 8433, 2004.
16. ``Theoretical investigation of adsorption of organic molecules onto Fe(110) surfaces'', *S. Yanagisawa, T. Tsuneda, K. Hirao and Y. Matsuzaki, J. Mol. Struct. (Theochem), vol. 716, pp45 -60, 2005.
17. ``Nonlinear optical property calculation by long-range-corrected coupled-perturbed Kohn-Sham method'', *M. Kamiya, H. Sekino, T. Tsuneda, and K. Hirao, J. Chem. Phys., vol. 122, pp234111(1 - 10), 2005.
18. ``Van der Waals interactions studied by density functional theory'', *T. Sato, T. Tsuneda, and K. Hirao, Mol. Phys., vol. 103, 1151 - 1164, 2005.
19. ``Investigation of dominant electron configurations in time-dependent density functional theory'', *S. Yanagisawa, T. Tsuneda, and K. Hirao, J. Theor. Comp. Chem. (APCTCC Special Issue), vol. 4, pp265 - 280, 2005.
20. ``Chemical Exchange Reaction of Glycinatocopper(II) Complex in Water: A Theoretical Study'', *T. Hattori, T. Toraishi, T. Tsuneda, S. Nagasaki, and S. Tanaka, J. Phys. Chem. A., vol. 109, pp10403 - 10409, 2005.
21. ``A density-functional study on π-aromatic interaction: Benzene dimer and naphthalene dimer'', *T. Sato, T. Tsuneda, and K. Hirao, J. Chem. Phys., vol. 123, pp124307(1-10), 2005.
22. ``Long-range-corrected time-dependent density functional study on electronic spectra of five-membered ring compounds and free-base porphyrin'', S. Tokura, T. Tsuneda, and K. Hirao, J. Theor. Comp. Chem. (APCTCC Special Issue), vol. 5, pp925 - 944, 2006.
23. ``An efficient state-specific scheme of time-dependent density functional theory'', *M. Chiba, T. Tsuneda, and K. Hirao, Chem. Phys. Lett., vol. 420, pp391 - 396, 2006.
24. ``Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory'', *M. Chiba, T. Tsuneda, and K. Hirao, J. Chem. Phys., vol. 123, pp144106(1-11), 2006.
25. ``Theoretical Study on Molecular Property of Protactinium(V) and Uranium(VI) oxocations: Why does Protactinium(V) form monoxo cations in aqueous solution?'', *T. Toraishi, T. Tsuneda, and S. Tanaka, J. Phys. Chem. A, vol. 110, pp13303 - 13309, 2006.
26. ``Long-range-corrected time-dependent density functional study on fluorescence mechanism of 4,4'-dimethylaminobenzonitrile'', *M. Chiba, T. Tsuneda and K. Hirao, J. Chem. Phys., vol. 124, pp034504(1-11), 2007.
27. ``Anharmonic vibrational state calculations in the electronic excited states studied by time-dependent density functional theory’’, S. Tokura, *K. Yagi, T. Tsuneda and K. Hirao, Chem. Phys. Lett., vol. 436, pp30-35, 2007.
28. ``Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter’’, J.-W. Song, T. Hirosawa, T. Tsuneda, and *K. Hirao, J. Chem. Phys., vol. 126, pp154105(1-7), 2007.
29. ``Long-range corrected density functional study on weakly bound systems: Balanced descriptions of various types of molecular interactions'', *T. Sato, T. Tsuneda, and K. Hirao, J. Chem. Phys., vol. 126, pp234114(1-12), 2007.
30. ``A dual-level state-specific time-dependent density-functional theory'', *S. Tokura, T. Sato, T. Tsuneda, T. Nakajima, and K. Hirao, J. Comput. Chem., vol. 29, pp1187-1197, 2008.
31. ``Water cluster anions studied by the long-range corrected density functional theory'', *K. Yagi, Y. Okano, T. Sato, Y. Kawashima, T. Tsuneda, and K. Hirao, J. Phys. Chem. A, vol. 112, pp9845-9853, 2008.
32. ``Spectroscopic Tracking of Structural Evolution in Ultrafast Photoisomerization'', S. Takeuchi, S. Ruhman, T. Tsuneda, M. Chiba, T. Taketsugu, and *T. Tahara, Science, vol. 322, pp1073-1077, 2008.
33. ``Real-Time Monitoring of Structural Evolution in Cis-Stilbene Photoisomerization by Ultrafast Time-Domain Raman Spectroscopy'', S. Takeuchi, S. Ruhman, T. Tsuneda, M. Chiba, T. Taketsugu, and *T. Tahara, Springer Series in Chemical Physics, vol. 92, pp307-307, 2009.
34. ``Theoretical Investigations on How to Reproduce d-π Bonds: Transition Metal-cation Benzene Complex Calculations'', *T. Tsuneda, T. Hirosawa, Y. Nakatsuka, and K. Hirao, Bulletin of Chemical Society of Japan, vol. 82, pp1367-1371, 2009.
35. ``Modified regional self-interaction corrected time-dependent density functional theory for core excited-state calculations'', A. Nakata, *T. Tsuneda, and K. Hirao, J. Comput. Chem., vol. 30, pp2583-2593, 2009.
36. ``The structure of monomeric and dimeric uranyl adsorption complexes on gibbsite: A combined DFT and EXAFS study'', T. Hattori, K. Ishida, T. Saito, A. Scheinost, T. Tsuneda, S. Nagasaki, and S. Tanaka, Geochimica et Cosmochimica Acta, vol. 73, 5975-5988, 2009.
37. ``Long-range corrected density functional theory study on static second hyperpolarizabilities of singlet diradical systems'', R. Kishi, S. Bonness, K. Yoneda, H. Takahashi, *M. Nakano, E. Botek, B. Champagne, T. Kubo, K. Kamada, K. Ohta, and T. Tsuneda, J. Chem. Phys., vol. 132, pp094107(1-11), 2010.
38. ``Modified regional self-interaction correction scheme based on pseudospectral method'', A. Nakata, *T. Tsuneda, and K. Hirao, J. Phys. Chem. A, vol. 114, pp8521-8528, 2010.
39. ``Calculations of Alkane Energies Using Long-range Corrected DFT Combined with Intramolecular van der Waals Correlation'', J.-W. Song, *T. Tsuneda, T. Sato, and K. Hirao, Organic Lett., vol. 12, pp1340-1343, 2010.
40. ``Theoretical study on the excess electron binding mechanism in the [CH3NO2・(H2O)n] (n = 1 -6) anion clusters'', H. Motegi, T. Takayanagi, T. Tsuneda, K. Yagi, T. Nagata, and R. Nakanishi, J. Phys. Chem. A, vol. 114, pp8939 - 8947, 2010.
41. ``On Koopmans' theorem in density functional theory'', *T. Tsuneda, J.-W. Song, S. Suzuki, and K. Hirao, J. Chem. Phys., vol. 133, pp174101(1-9), 2010.
42. ``Theoretical investigations on the photoinduced phase transition mechanism of tetrathiafulvalene-p-chloranil'', Y. Nakatsuka, *T. Tsuneda, T. Sato, and K. Hirao, J. Chem. Theor. Comput., vol. 7, pp2233-2239, 2011.
43. ``An Examination of Density Functionals on Aldol, Mannich, and α-Aminoxylation Reaction Enthalpy Calculations'', R. K. Singh, *T. Tsuneda, and K. Hirao, Theor. Chem. Acc. (Nagase Festschrift), vol. 130, pp153-160, 2011.
44. ``An examination of density functional theories on isomerization energy calculations of organic molecules'', J.-W. Song, *T. Tsuneda, T. Sato, and K. Hirao, Theor. Chem. Acc. (Imamura Festschrift), vol. 130, pp851-857, 2011.
45. ``Spin-orbit relativistic long-range corrected time-dependent density functional theory for investigating spin-forbidden transitions in photochemical reactions'', A. Nakata, *T. Tsuneda, and K. Hirao, J. Chem. Phys. vol. 135, pp224106(1-9), 2011.
46. ``A theoretical investigation on photocatalytic oxidation on the TiO2 surface'', S. Suzuki, *T. Tsuneda, and K. Hirao, J. Chem. Phys., vol. 136, pp024706(1-6), 2012.
47. ``Reaction Energetics on Long-range Corrected Density Functional Theory: Diels-Alder Reactions'', R. K. Singh and *T. Tsuneda, J. Comput. Chem., vol. 34, pp379-386, 2013.
48. ``Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer’’, M. A. Addicoat, Y. Nishimura, T. Sato, T. Tsuneda, and *S. Irle, J. Chem. Theor. Chem., vol. 9, pp3848-3854, 2013.
49. ``Density functional theory for comprehensive orbital energy calculations’’, A. Nakata and *T. Tsuneda, J. Chem. Phys. vol. 139, pp064102(1-10), 2013.
50. ``Reactivity index based on orbital energies’’, *T. Tsuneda and R. K. Singh, J. Comput. Chem., vol. 35, pp1093-1100, 2014.
51. ``Electron-nucleus correlation functional for multi-component density functional theory’’, T. Udagawa, T. Tsuneda, and *M. Tachikawa, Phys. Rev. A, vol. 89, pp052519(1-6), 2014.
52. ``Theoretical Investigation of Local Proton Conductance in Proton Exchange Membranes for Fuel Cells’’, R. K. Singh, T. Tsuneda, K. Miyatake, and M. Watanabe, Chem. Phys. Lett., vol. 608, pp11-16, 2014.
53. ``Relationship between orbital energy gaps and excitation energies for long-chain systems’’, T. Tsuneda, R. K. Singh and A. Nakata, J. Comput. Chem., vol. 37, pp1451-1462, 2016.
54. ``Electron-nucleus correlation functional for multicomponent density functional theory (in Japanese)’’, T. Udagawa, T. Tsuneda, and M. Tachikawa, J. Computer Chem. Japan, vol. 15, pp143-147, 2016.
55. ``Orbital energy-based reaction analysis of SN2 reactions’’, *T. Tsuneda, S. Maeda, Y. Harabuchi and R. K. Singh, Computation ``50th Anniversary of the Kohn-Sham Theory – Advances in Density Functional Theory’’, Computation, vol. 4, pp23 (1-13), 2016.
56. ``Experimental and Theoretical Infrared Spectrum Study on Hydrated Nafion Membrane’’, R. K. Singh, K. Kunimatsu, K. Miyatake, and *T. Tsuneda, Macromolecules, vol. 49, pp6621-6629, 2016.
57. ``On low-lying excited states of extended nanographenes’’, *T. Tsuneda, R. K. Singh and A. Nakata, J. Comput. Chem., vol. 38, pp2020-2029, 2017.
58. ``Quantum Chemical Estimation of Acetone Physisorption on Graphene Using Combined Basis Set and Size Extrapolation Schemes’’, Y. Nishimura, T. Tsuneda, T. Sato, M. Katouda, and *S. Irle, J. Phys. Chem. C, vol. 121, pp8999-9010, 2017.
59. ``Theoretical Investigation of the H2O2-Induced Degradation Mechanism of Hydrated Nafion Membrane via Ether-Linkage Dissociation’’, T. Tsuneda, R. K. Singh, A. Iiyama, and K. Miyatake, ACS Omega, vol. 2, pp4053-4064, 2017.
60. ``Mechanism of H2O2 decomposition by triphenylphosphine oxide’’, *T. Tsuneda, J. Miyake, and K. Miyatake, ACS Omega, vol. 3, pp259-265, 2018.
61. ``Diagrams for comprehensive molecular orbital-based chemical reaction analyses: reactive orbital energy diagrams’’, *T. Tsuneda, R. K. Singh, and P. K. Chattaraj, Phys. Chem. Chem. Phys., vol. 20, pp14211-14222, 2018.
62. ``Theoretical investigations on geometrical and electronic structures of silver clusters’’, *T. Tsuneda, J. Comput. Chem. (Morokuma Festschrift), vol. 40, pp206-211, 2019.
63. ``2,6-Bis(trifluoromethyl)phenyl Boronic Esters as Protective Groups for Diols: A Protection/Deprotection Protocol for Use Under Mild Conditions’’, N. Shimada, S. Urata, K. Fukuhara, T. Tsuneda and *K. Makino, Org. Lett., vol. 20, pp6064-6068, 2018.
64. ``Theoretical investigations on hydrogen peroxide decomposition in aquo’’, *T. Tsuneda and T. Taketsugu, Phys. Chem. Chem. Phys., vol. 20, pp24992-24999, 2018.
65. ``Roles of silver nanoclusters in surface-enhanced Raman spectroscopy’’, *T. Tsuneda, T. Iwasa and T. Taketsugu, J. Chem. Phys., vol. 151, pp094102(1-10), 2019.
66. ``On principal features of organic electrolyte molecules in lithium ion battery performance’’, *T. Tsuneda and Y. Tateyama, Phys. Chem. Chem. Phys., vol. 21, pp22990-22998, 2019.
67. ``Modular synthesis of carbon-substituted furoxans via radical addition pathway and its utility for transformation of aliphatic carboxylic acids based on “build-and-scrap” strategy’’, *R. Matsubara, H. Kim, T. Sakaguchi, W. Xie, X. Zhao, Y. Nagoshi, C. Wang, M. Tateiwa, A. Ando, M. Hayashi, M. Yamanaka, T. Tsuneda, Org. Lett., vol. 22, pp1182-1187, 2020.
68. ``Synthesis and synthetic application of chloro- and bromofuroxans’’, *R. Matsubara, A. Ando, H. Hasebe, H. Kim, T. Tsuneda, and M. Hayashi, J. Org. Chem., vol. 85, pp5959-5972, 2020.
69. ``Theoretical and Experimental Studies on the Near-Infrared Photoreaction Mechanism of a Silicon Phthalocyanine Photoimmunotherapy Dye: Photoinduced Hydrolysis by Radical Anion Generation’’, *M. Kobayashi, M. Harada, H. Takakura, K. Ando, Y. Goto, T. Tsuneda, M. Ogawa, and T. Taketsugu, ChemPlusChem, vol. 85, pp1-6, 2020.
70. ``Fenton reaction mechanism generating no OH radicals in Nafion membrane decomposition’’, *T. Tsuneda, Scientific Reports, vol. 10, pp18144(1-13), 2020.
71. ``Reply to the ‘Comment on “Theoretical investigations on hydrogen peroxide decomposition in aquo”’ by W. H. Koppenol, Phys. Chem. Chem. Phys., 2021, 23’’, *T. Tsuneda and T. Taketsugu, Phys. Chem. Chem. Phys., vol. 23, pp26006-26008, 2021.
72. ``Catalytic Functionalization of Hexagonal Boron Nitride for Oxidation and Epoxidation Reactions by Molecular Oxygen’’, *M. Gao, B. Wang, T. Tsuneda, A. Lyalin and T. Taketsugu, J. Phys. Chem. C, vol. 125, pp19219-19228, 2021.
73. ``One-to-One Correspondence between Reaction Pathways and Reactive Orbitals’’, M. Hasebe, T. Tsutsumi, T. Taketsugu, and *T. Tsuneda, J. Chem. Theory Comput., vol. 17, pp6901-6909, 2021.
74. ``Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement’’, *S. Ebisawa, M. Hasebe, T. Tsutsumi, T. Tsuneda, and T. Taketsugu, Phys. Chem. Chem. Phys., vol. 24, pp3532-3545, 2022.
75. ``Water–oxidation mechanism of cobalt phosphate co-catalyst in artificial photosynthesis: a theoretical study’’, *T. Tsuneda, and S. L. Ten-no, Phys. Chem. Chem. Phys., vol. 24, pp4674-4682, 2022.
76.``Singlet fission initiating triplet generations of BODIPY derivatives through π-stacking: A theoretical study ’’, *T. Tsuneda and T. Taketsugu, Sci. Rep., vol. 12, pp19714(1-9), 2022.
77. ``Reactive orbital energy theory serving a theoretical foundation for the electronic theory of organic chemistry’’, *T. Tsuneda, H. Sumitomo, M. Hasebe, T. Tsutsumi and T. Taketsugu, J. Comput. Chem., vol. 44, pp93-104, 2023.
78. ``Reconsideration of chemical indices in conceptual density functional theory ’’, *T. Tsuneda, Theor. Chem. Acc. (Chattaraj Festschrift)., vol. 142, pp26(1-9), 2023.
79. ``Total and orbital density-based analyses of molecules revealing long-range interaction regions ’’, M. Hasebe, T. Tsutsumi, T. Taketsugu, and *T. Tsuneda, J. Comput. Chem., vol. 44, pp2391-2403, 2023.
80. ``Roles of Singlet Fission in the Photosensitization of Silicon Phthalocyanine ’’, *T. Tsuneda and T. Taketsugu, J. Phys. Chem. Lett., vol. 14, pp11587-11596, 2023.
81. ``Singlet fission initiating organic photosensitizations ’’, *T. Tsuneda and T. Taketsugu,Sci. Rep., vol. 14, pp14(1-16), 2024.