List of publications (or Google Scholar)

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Journal papers [2023] [2024] [2025]

1. Efficient and stable method of searching for optimum structures of molecules containing cyclic parts
   Haruyuki Nakano, Tohru Nakajima, Shigeru Obara
   Chem. Phys. Lett. 177 (4–5), 458–462 (1991) [Abstract] [PDF] [doi:10.1016/0009-2614(91)85083-9]
2. Convergence property of multireference many-body perturbation theory analyzed by the use of a norm of effective Hamiltonian
   Haruyuki Nakano, Shigeru Obara
   Theor. Chim. Acta, 86 (5), 369–377 (1993) [Abstract] [PDF] [doi:10.1007/BF01122429]
3. Quasidegenerate perturbation theory with multiconfigurational self-consistent-field reference functions
   Haruyuki Nakano
   J. Chem. Phys. 99 (10), 7983–7992 (1993) [Abstract] [PDF] [doi:10.1063/1.465674]
4. MCSCF reference quasidegenerate perturbation theory with Epstein–Nesbet partitioning
   Haruyuki Nakano
   Chem. Phys. Lett. 207 (4–6), 372–378 (1993) [Abstract] [PDF] [doi:10.1016/0009-2614(93)89016-B]
5. Multireference Møller–Plesset perturbation treatment for valence and Rydberg excited states of benzene
   Kimihiko Hirao, Haruyuki Nakano, Tomohiro Hashimoto
   Chem. Phys. Lett. 235 (5–6), 430–435 (1995) [Abstract] [PDF] [doi:10.1016/0009-2614(95)00160-6]
6. Study of low-lying electronic states of ozone by multireference Møller–Plesset perturbation method
   Takao Tsuneda, Haruyuki Nakano, Kimihiko Hirao
   J. Chem. Phys. 103 (15), 6520–6528 (1995) [Abstract] [PDF] [doi:10.1063/1.470378]
7. Theoretical study of the excitation spectra of five-membered ring compounds: Cyclopentadiene, furan, and pyrrole
   Haruyuki Nakano, Takao Tsuneda, Tomohiro Hashimoto, Kimihiko Hirao
   J. Chem. Phys. 104 (6), 2312–2320 (1996) [Abstract] [PDF] [doi:10.1063/1.470926]
8. Theoretical study of the singlet and triplet π→π* excited states of polyacenes: Benzene and naphthalene
   Tomohiro Hashimoto, Haruyuki Nakano, Kimihiko Hirao
   J. Chem. Phys. 104 (16), 6244–6258 (1996) [Abstract] [PDF] [doi:10.1063/1.471286]
9. A complete active space valence bond (CASVB) method
   Kimihiko Hirao, Haruyuki Nakano, Kenichi Nakayama, Michel Dupuis
   J. Chem. Phys. 105 (20), 9227–9239 (1996) [Abstract] [PDF] [doi:10.1063/1.472754]
10. Transition state barrier height for H₂CO → H₂ + CO reaction by multireference Møller–Plesset perturbation theory
    Haruyuki Nakano, Kenichi Nakayama, Kimihiko Hirao, Michel Dupuis
    J. Chem. Phys. 106 (12), 4912–4917 (1997) [Abstract] [PDF] [doi:10.1063/1.473540]
11. Theoretical study of the π→π* excited states of linear polyene radical cations and dications
    Yukio Kawashima, Kenichi Nakayama, Haruyuki Nakano, Kimihiko Hirao
    Chem. Phys. Lett. 267 (1–2), 82–90 (1997) [Abstract] [PDF] [doi:10.1016/S0009-2614(97)00084-5]
12. Theoretical study of the π→π* excited states of linear polyenes: The energy gap between 1¹B_u and 2¹A_g states and their character
    Kenichi Nakayama, Haruyuki Nakano, Kihimiko Hirao
    Int. J. Quant. Chem. 66 (2), 157–175 (1998) [Abstract] [PDF] [doi:10.1002/(SICI)1097-461X(1998)66:2<157::AID-QUA7>3.0.CO;2-U]
13. Ring opening of silacyclobutane
    Mark S. Gordon, Thomas J. Barton, Haruyuki Nakano
    J. Am. Chem. Soc. 119 (49), 11966–11973 (1997) [Abstract] [PDF] [doi:10.1021/ja9715354]
14. A complete active space valence bond method with nonorthogonal orbitals
    Kimihiko Hirao, Haruyuki Nakano, Kenichi Nakayama
    J. Chem. Phys. 107 (23), 9966–9974 (1997) [Abstract] [PDF] [doi:10.1063/1.475300]
15. Analytic energy gradients for multiconfigurational self-consistent field second-order quasidegenerate perturbation theory (MC-QDPT)
    Haruyuki Nakano, Kimihiko Hirao, Mark S. Gordon
    J. Chem. Phys. 108 (14), 5660–5669 (1998) [Abstract] [PDF] [doi:10.1063/1.475975]
16. Theoretical study of valence and Rydberg excited states of benzene revisited
    Tomohiro Hashimoto, Haruyuki Nakano, Kimihiko Hirao
    J. Mol. Struct. (Theochem) 451 (1–2) (Huzinaga Special Issue), 25–33 (1998) [Abstract] [PDF] [doi:10.1016/S0166-1280(98)00156-0]
17. Theoretical study of the valence π→π* excited states of polyacenes: anthracene and naphthacene
    Yukio Kawashima, Tomohiro Hashimoto, Haruyuki Nakano, Kimihiko Hirao
    Theor. Chem. Acc. 102 (1–6) (Fukui Memorial Issue), 49–64 (1999) [Abstract] [PDF] [doi:10.1007/s002140050472]
18. Theoretical study of electronic and geometric structures of a series of lanthanide trihalaides LnX₃ (Ln = La–Lu; X = Cl, F)
    Takashi Tsuchiya, Tetsuya Taketsugu, Haruyuki Nakano, Kimihiko Hirao
    J. Mol. Struct. (Theochem) 461–462 (Morokuma Special Issue), 203–222 (1999) [Abstract] [PDF] [doi:10.1016/S0166-1280(98)00461-8]
19. Complete active space valence bond method applied to chemical reactions
    Haruyuki Nakano, Kenichi Nakayama, Kimihiko Hirao
    J. Mol. Struct. (Theochem) 461–462 (Morokuma Special Issue), 55–69 (1999) [Abstract] [PDF] [doi:10.1016/S0166-1280(98)00462-X]
20. Theoretical study of the electronic ground state of Iron(II) porphine
    Yoong-Kee Choe, Tomohiro Hashimoto, Haruyuki Nakano, Kimihiko Hirao
    Chem. Phys. Lett. 295 (4), 380–388 (1998) [Abstract] [PDF] [doi:10.1016/S0009-2614(98)00986-5]
21. A study of FeCO⁺ with correlated wavefunctions
    Kurt R. Glaesemann, Mark S. Gordon, Haruyuki Nakano
    Phys. Chem. Chem. Phys. 1 (6), 967–976 (1999) [Abstract] [PDF] [doi:10.1039/A808518H]
22. Theoretical study of the Q and B bands of free-base, magnesium, and zinc porphyrins, and their derivatives
    Tomohiro Hashimoto, Yoong-Kee Choe, Haruyuki Nakano, Kimihiko Hirao
    J. Phys. Chem. A 103 (12), 1894–1904 (1999) [Abstract] [PDF] [doi:10.1021/jp984807d]
23. Fluorescence and photoinversion reactions in solutions of chiral diaryl sulfoxides with various sizes of aromatic rings
    Yasuyuki Tsurutani, Shinjiro Machida, Kazuyuki Horie, Yukio Kawashima, Haruyuki Nakano, Kimihiko Hirao
    J. Photochem. Photobiol. A: Chem. 122 (3), 161–168 (1999) [Abstract] [PDF] [doi:10.1016/S1010-6030(99)00010-6]
24. New algorithm for electron repulsion integrals oriented to the general contraction scheme
    Takeshi Yanai, Kazuhiro Ishida, Haruyuki Nakano, Kimihiko Hirao
    Int. J. Quant. Chem. 76 (3), 396–406 (2000) [Abstract] [PDF] [doi:10.1002/(SICI)1097-461X(2000)76:3<396::AID-QUA8>3.3.CO;2-1]
25. A quasi-complete active space self-consistent field method
    Haruyuki Nakano, Kimihiko Hirao
    Chem. Phys. Lett. 317 (1–2), 90–96 (2000) [Abstract] [PDF] [doi:10.1016/S0009-2614(99)01364-0]
26. Stability of multiply charged anions of lanthanide hexafluorides LnF₆²⁻ and LnF₆³⁻ (Ln = Ce to Lu)
    Kou Takeda, Takashi Tsuchiya, Haruyuki Nakano, Tetsuya Taketsugu, Kimihiko Hirao
    J. Mol. Struct. (Theochem) (Fraga Special Issue) 537 (1–3), 107–115 (2001) [Abstract] [PDF] [doi:10.1016/S0166-1280(00)00667-9]
27. On the performance of diagrammatic complete active space perturbation theory
    Yoong-Kee Choe, James P. Finley, Haruyuki Nakano, Kimihiko Hirao
    J. Chem. Phys. 113 (18), 7773–7778 (2000) [Abstract] [PDF] [doi:10.1063/1.1316044]
28. Second-order quasi-degenerate perturbation theory with quasi-complete active space self-consistent field reference functions
    Haruyuki Nakano, Junji Nakatani, Kimihiko Hirao
    J. Chem. Phys. 114 (3), 1133–1141 (2001) [Abstract] [PDF] [doi:10.1063/1.1332992]
29. Synthesis, Structure, and Reactions of (Acylimino)triaryl-λ⁵-bismuthanes: First Comparative Study of the (Acylimino)pnictorane Series
    Yoshihiro Matano, Hazumi Nomura, Hitomi Suzuki, Motoo Shiro, Haruyuki Nakano
    J. Am. Chem. Soc. 123 (44), 10954–10965 (2001) [Abstract] [PDF] [doi:10.1021/ja003623l]
30. Multireference Møller–Plesset perturbation theory using spin-dependent orbital energies
    Yuka Kobayashi, Haruyuki Nakano, Kimihiko Hirao
    Chem. Phys. Lett. 336 (5–6), 529–535 (2001) [Abstract] [PDF] [doi:10.1016/S0009-2614(01)00140-3]
31. Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions
    Haruyuki Nakano, Ryuma Uchiyama, Kimihiko Hirao
    J. Comput. Chem. 23 (12), 1166–1175 (2002) [Abstract] [PDF] [doi:10.1002/jcc.10050]
32. Maximum radius of convergence perturbation theory: test calculations on Be, Ne, H₂ and HF
    Kotaro Yokoyama, Haruyuki Nakano, Kimihiko Hirao, James P. Finley
    Theor. Chem. Acc. 110 (3), 185–189 (2003) [Abstract] [PDF] [doi:10.1007/s00214-003-0473-z]
33. Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects
    Henryk A. Witek, Haruyuki Nakano, Kimihiko Hirao
    J. Chem. Phys. 118 (18), 8197–8206 (2003) [Abstract] [PDF] [doi:10.1063/1.1563618]
34. Multireference Perturbation Theory with Optimized Partitioning. II. Applications to Molecular Systems
    Henryk A. Witek, Haruyuki Nakano, Kimihiko Hirao
    J. Comput. Chem. 24 (12), 1390–1400 (2003) [Abstract] [PDF] [doi:10.1002/jcc.10311]
35. A non-orthogonal Kohn–Sham method using partially fixed molecular orbitals
    Kazushi Sorakubo, Takeshi Yanai, Kenichi Nakayama, Muneaki Kamiya, Haruyuki Nakano, Kimihiko Hirao
    Theor. Chem. Acc. 110 (5), 328–337 (2003) [Abstract] [PDF] [doi:10.1007/s00214-003-0477-8]
36. Templating Effects on the Mineralization of Layered Inorganic Compounds: (1) Density Functional Calculations of the Formation of Single-Layered Magnesium Hydroxide as a Brucite Model
    Hisako Sato, Akihiro Morita, Kanta Ono, Haruyuki Nakano, Noboru Wakabayashi, Akihiko Yamagishi
    Langmuir 19 (17), 7120–7126 (2003) [Abstract] [PDF] [doi:10.1021/la034546l]
37. The Most Stable Structure of SiC₃ Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions
    Yuki Kurashige, Haruyuki Nakano, Kimihiko Hirao
    J. Phys. Chem. A 108 (15), 3064–3067 (2004) [Abstract] [PDF] [doi:10.1021/jp031133k]
38. Selective Catalytic Reduction of Nitric Oxide by Ammonia: The Activation Mechanism
    Yuka Kobayashi, Nobuo Tajima, Haruyuki Nakano, Kimihiko Hirao
    J. Phys. Chem. B 108 (33), 12264–12266 (2004) [Abstract] [PDF] [doi:10.1021/jp047957z]
39. Diverse Structures and Remarkable Oxidizing Ability of Triarylbismuthane Oxides. Comparative Study on the Structure and Reactivity of a Series of Triarylpnictogen Oxides
    Yoshihiro Matano, Hazumi Nomura, Teppei Hisanaga, Haruyuki Nakano, Motoo Shiro, Hiroshi Imahori
    Organometallics 23 (23), 5471–5480 (2004) [Abstract] [PDF] [doi:10.1021/om0494115]
40. The π→π* excited states of long linear polyenes studied by the CASCI-MRMP method
    Yuki Kurashige, Haruyuki Nakano, Yoshihide Nakao, Kimihiko Hirao
    Chem. Phys. Lett. 400 (4–6), 425–429 (2004) [Abstract] [PDF] [doi:10.1016/j.cplett.2004.10.141]
41. A Microscopic Model for Helical Twisting Power by the Optical Isomers of an Octahedral Metal Complex
    Hisako Sato, Akihiko Yamagishi, Jun Yoshida, Haruyuki Nakano, Naomi Hoshino
    Jpn. J. Appl. Phys. 44 (6A), 4067–4072 (2005) [Abstract] [PDF] [doi:10.1143/JJAP.44.4067]
42. Internal rotation of methyl group in 2- and 1-methylanthracene studied by electronic spectroscopy and DFT calculations
    Masayuki Nakagaki, Eriko Nishi, Kenji Sakota, Kaori Nishi, Haruyuki Nakano, Hiroshi Sekiya
    Chem. Phys. 316 (1–3), 178–184 (2005) [Abstract] [PDF] [doi:10.1016/j.chemphys.2005.06.006]
43. Relativistic quasidegenerate perturbation theory with four-component general multiconfiguration reference functions
    Makoto Miyajima, Yoshihiro Watanabe, Haruyuki Nakano
    J. Chem. Phys. 124 (4), 044101/1–9 (2006) [Abstract] [PDF] [doi:10.1063/1.2161182]
44. A study of the ground state of manganese dimer using quasidegenerate perturbation theory
    Shigeyoshi Yamamoto, Hiroshi Tatewaki, Hiroko Moriyama, Haruyuki Nakano
    J. Chem. Phys. 124 (12), 124302/1–8 (2006) [Abstract] [PDF] [doi:10.1063/1.2178798]
45. A model two-dimensional potential for internal rotation of 9-methylanthracene studied by electronic spectroscopy and DFT calculations
    Masayuki Nakagaki, Eriko Nishi, Kenji Sakota, Haruyuki Nakano, Hiroshi Sekiya
    Chem. Phys. 328 (1–3), 190–196 (2006) [Abstract] [PDF] [doi:10.1016/j.chemphys.2006.06.043]
46. Synthesis of a Phosphorus-Containing Hybrid Porphyrin
    Yoshihiro Matano, Takashi Nakabuchi, Tooru Miyajima, Hiroshi Imahori, Haruyuki Nakano
    Org. Lett. 8 (25), 5713–5716 (2006) [Abstract] [PDF] [doi:10.1021/ol0622763]
47. Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence
    Yoshihiro Watanabe, Haruyuki Nakano, Hiroshi Tatewaki
    J. Chem. Phys. 126 (17), 174105/1–8 (2007) [Abstract] [PDF] [doi:10.1063/1.2733647]
48. Heavy mass effect on excited-state double-proton transfer in the 7-azaindole dimer by Cl substitution
    Xuan Zhang, Yusuke Komoto, Kenji Sakota, Masayuki Nakagaki, Haruyuki Nakano, Teruo Shinmyozu, Hiroshi Sekiya
    Chem. Phys. Lett. 441 (4–6), 176–180 (2007) [Abstract] [PDF] [doi:10.1016/j.cplett.2007.05.004]
49. Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions
    Ryo Ebisuzaki, Yoshihiro Watanabe, Haruyuki Nakano
    Chem. Phys. Lett. 442 (1–3), 164–169 (2007) [Abstract] [PDF] [doi:10.1016/j.cplett.2007.05.066]
50. Remarkable suppression of the excited-state double-proton transfer in the 7-azaindole dimer due to substitution of the dimethylamino group studied by electronic spectroscopy in the gas phase
    Xuan Zhang, Yusuke Komoto, Kenji Sakota, Masayuki Nakagaki, Teruo Shinmyozu, Shinkoh Nanbu, Haruyuki Nakano, Hiroshi Sekiya
    Chem. Phys. Lett. 443 (4–6), 194–198 (2007) [Abstract] [PDF] [doi:10.1016/j.cplett.2007.06.077]
51. Synthesis and Aggregation Behavior of meso-Sulfinylporphyrins: Evaluation of S-Chirality Effects on the Self-Organization to S–Oxo-Tethered Cofacial Porphyrin Dimers
    Yoshihiro Matano, Tomonori Shinokura, Kazuaki Matsumoto, Hiroshi Imahori, Haruyuki Nakano
    Chem. Asian J. 2 (11), 1417–1429 (2007) [Abstract] [PDF] [doi:10.1002/asia.200700191]
52. Electronic Structure of LaF⁺ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation Theory
    Hiroko Moriyama, Yoshihiro Watanabe, Haruyuki Nakano, Hiroshi Tatewaki
    J. Phys. Chem. A 112 (12), 2683–2692 (2008) [Abstract] [PDF] [doi:10.1021/jp7096197]
53. Monophosphaporphyrins: Oxidative π-Extension at the Peripherally Fused Carbocycle of the Phosphaporphyrin Ring
    Yoshihiro Matano, Makoto Nakashima, Takashi Nakabuchi, Hiroshi Imahori, Shinya Fujishige, Haruyuki Nakano
    Org. Lett. 10 (4), 553–556 (2008) [Abstract] [PDF] [doi:10.1021/ol7029118]
54. Electronic structure of CeF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory
    Hiroshi Tatewaki, Shigeyoshi Yamamoto, Yoshihiro Watanabe, Haruyuki Nakano
    J. Chem. Phys. 128 (21), 214901/1–8 (2008) [Abstract] [PDF] [doi:10.1063/1.2924118]
55. Redox-Coupled Complexation of 23-Phospha-21-thiaporphyrin with Group 10 Metals: A Convenient Access to Stable Core-Modified Isophlorin–Metal Complexes
    Yoshihiro Matano, Takashi Nakabuchi, Shinya Fujishige, Haruyuki Nakano, Hiroshi Imahori
    J. Am. Chem. Soc. 130 (49), 16446–16447 (2008) [Abstract] [PDF] [doi:10.1021/ja807742g]
56. Molecular spinors suitable for four-component relativistic correlation calculations: studies of LaF⁺ and LaF using multiconfigurational quasi-degenerate perturbation theory
    Hiroko Moriyama, Haruyuki Tatewaki, Yoshihiro Watanabe, Haruyuki Nakano
    Int. J. Quant. Chem. 109 (9), 1898–1904 (2009) [Abstract] [PDF] [doi:10.1002/qua.22013]
57. Low-Lying excited states of 7-aminocoumarin derivatives: A theoretical study
    Tetsuya Sakata, Yukio Kawashima, Haruyuki Nakano
    Int. J. Quant. Chem. 109 (9), 1940–1949 (2009) [Abstract] [PDF] [doi:10.1002/qua.22019]
58. Valence-bond description of chemical reactions on Born–Oppenheimer molecular dynamics trajectories
    Nao Noguchi, Haruyuki Nakano
    J. Chem. Phys. 130 (15), 154309/1–11 (2009) [Abstract] [PDF] [doi:10.1063/1.3116787]
59. Synthesis and Reactions of Phosphaporphyrins: Reconstruction of π-Skeleton Triggered by Oxygenation of a Core Phosphorus Atom
    Takashi Nakabuchi, Makoto Nakashima, Shinya Fujishige, Haruyuki Nakano, Yoshihiro Matano, Hiroshi Imahori
    J. Org. Chem. 75 (2), 375–389 (2010) [Abstract] [PDF] [doi:10.1021/jo902060b]
60. Electronic structure of LaO based on frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory
    Hiroko Moriyama, Yoshihiro Watanabe, Haruyuki Nakano, Shigeyoshi Yamamoto, Hiroshi Tatewaki
    J. Chem. Phys. 132 (12), 124310/1–9 (2010) [Abstract] [PDF] [doi:10.1063/1.3359854]
61. Effect of removing the no-virtual pair approximation on the correlation energy of the He isoelectronic sequence. II. Point nuclear charge model
    Yoshihiro Watanabe, Haruyuki Nakano, Hiroshi Tatewaki
    J. Chem. Phys. 132 (12), 124105/1–7 (2010) [Abstract] [PDF] [doi:10.1063/1.3359857]
62. Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study
    Tetsuya Sakata, Yukio Kawashima, Haruyuki Nakano
    J. Phys. Chem. A 114 (47), 12363–12368 (2010) [Abstract] [PDF] [doi:10.1021/jp1019872]
63. Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study
    Tetsuya Sakata, Yukio Kawashima, Haruyuki Nakano
    J. Chem. Phys. 134 (1), 014501/1–11 (2011) [Abstract] [PDF] [doi:10.1063/1.3506616]
64. Identification of geometrical isomers using vibrational circular dichroism spectroscopy: a series of mixed-ligand complexes of diamagnetic Co(III) ions
    Hisako Sato, Hidemitsu Uno, Haruyuki Nakano
    Dalton Trans. 40 (6), 1332–1337 (2011) [Abstract] [PDF] [doi:10.1039/C0DT01342K]
65. Parallel Implementation of the Four-Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions
    Ryo Ebisuzaki, Yoshihiro Watanabe, Yukio Kawashima, Haruyuki Nakano
    J. Chem. Theory Comput. 7 (4), 998–1005 (2011) [Abstract] [PDF] [doi:10.1021/ct2000205]
66. A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals: implementation for electronic excited states
    Yukio Kawashima, Haruyuki Nakano, Jaewoon Jung, Seiichiro Ten-no
    Phys. Chem. Chem. Phys. 13 (24), 11731–11738 (2011) [Abstract] [PDF] [doi:10.1039/c1cp20438f]
67. Nickel(II) and Copper(II) Complexes of β-Unsubstituted 5,15-Diazaporphyrins and Pyridazine-Fused Diazacorrinoids: Metal-Template Syntheses and Peripheral Functionalizations
    Yoshihiro Matano, Tarou Shibano, Haruyuki Nakano, Hiroshi Imahori
    Chem. Eur. J. 18 (20), 6208–6216 (2012) [Abstract] [PDF] [doi:10.1002/chem.201200463]
68. Retro-Diels–Alder Approach to the Synthesis of π-Expanded Azuliporphyrins and Their Porphyrinoid Aromaticity
    Tetsuo Okujima, Tasuku Kikkawa, Haruyuki Nakano, Hiroshi Kubota, Nobumasa Fukugami, Noboru Ono, Hiroko Yamada, Hidemitsu Uno
    Chem. Eur. J. 18 (40), 12854–12863 (2012) [Abstract] [PDF] [doi:10.1002/chem.201201399]
69. Free Base and Metal Complexes of 5,15-Diaza-10,20-dimesitylporphyrins: Synthesis, Structures, Optical and Electrochemical Properties, and Aromaticities
    Yoshihiro Matano, Tarou Shibano, Haruyuki Nakano, Yoshifumi Kimura, Hiroshi Imahori
    Inorg. Chem. 51 (23), 12879–12890 (2012) [Abstract] [PDF] [doi:10.1021/ic301835c]
70. Solvent effect on excited states of merocyanines: A theoretical study using the RISM-SCF method
    Yuichi Tanaka, Norio Yoshida, Haruyuki Nakano
    Chem. Phys. Lett. 583, 69–73 (2013) [Abstract] [PDF] [doi:10.1016/j.cplett.2013.08.004]
71. Three-dimensional Reference Interaction Site Model Self-consistent Field Study of the Solvation and Electronic Structures of [Cr(H₂O)₆]³⁺ in Aqueous Solution
    Shinya Fujishige, Yukio Kawashima, Norio Yoshida, Haruyuki Nakano
    J. Phys. Chem. A 117 (34), 8314–8322 (2013) [Abstract] [PDF] [doi:10.1021/jp405876g]
72. Covalently Linked 5,15-Diazaporphyrin Dimers: Promising Scaffolds for Highly Conjugated Azaporphyrin π System
    Yoshihiro Matano, Daisuke Fujii, Tarou Shibano, Ko Furukawa, Tomohiro Higashino, Haruyuki Nakano, Hiroshi Imahori
    Chem. Eur. J. 20 (12), 3342–3349 (2014) [Abstract] [PDF] [doi:10.1002/chem.201304626]
73. Theoretical analysis of salt effect on intramolecular proton transfer reaction of glycine in NaCl aqueous solution
    Yukako Kasai, Norio Yoshida, Haruyuki Nakano
    J. Mol. Liq. 200 (Part A), 32–37 (2014) [Abstract] [PDF] [doi:10.1016/j.molliq.2014.02.013]
74. N,S,P-Hybrid Donor–π–Acceptor Organic Dyes for Dye-Sensitized Solar Cell: Synthesis, Optical Properties, and Photovoltaic Performances
    Yoshihiro Matano, Yukiko Hayashi, Haruyuki Nakano, Hiroshi Imahori
    Heteroatom Chem. 25 (6), 533–547 (2014) [Abstract] [PDF] [doi:10.1002/hc.21188]
75. Optical, Electrochemical, and Magnetic Properties of Pyrrole- and Thiophene-Bridged 5,15-Diazaporphyrin Dimers
    Satoshi Omomo, Yasuhisa Maruyama, Ko Furukawa, Taniyuki Furuyama, Haruyuki Nakano, Nagao Kobayashi, Yoshihiro Matano
    Chem. Eur. J. 21 (5), 2003–2010 (2015) [Abstract] [PDF] [doi:10.1002/chem.201405482]
76. 9,9′-Anthryl-anthroxyl radicals: strategic stabilization of highly reactive phenoxyl radicals
    Tatsuya Aotake, Mitsuharu Suzuki, Naoki Aratani, Junpei Yuasa, Daiki Kuzuhara, Hironobu Hayashi, Haruyuki Nakano, Tsuyoshi Kawai, Jishan Wu, Hiroko Yamada
    Chem. Commun. 51 (31), 6734–6737 (2015) [Abstract] [PDF] [doi:10.1039/C4CC10104A]
77. Correction: 9,9′-Anthryl-anthroxyl radicals: strategic stabilization of highly reactive phenoxyl radicals
    Tatsuya Aotake, Mitsuharu Suzuki, Naoki Aratani, Junpei Yuasa, Daiki Kuzuhara, Hironobu Hayashi, Haruyuki Nakano, Tsuyoshi Kawai, Jishan Wu, Hiroko Yamada
    Chem. Commun. 51 (24), 5124–5124 (2015) [PDF] [doi:10.1039/C5CC90112J]
78. Synthesis and Photophysical Properties of Two Diazaporphyrin-Porphyrin Hetero Dimers in Polar and Non-Polar Solutions
    Fawzi Abou-Chahine, Daisuke Fujii, Hiroshi Imahori, Haruyuki Nakano, Nikolai V. Tkachenko, Yoshihiro Matano, Helge J. Lemmetyinen
    J. Phys. Chem. B 119 (24), 7328–7337 (2015) [Abstract] [PDF] [doi:10.1021/jp510903a]
79. Comparison of electronic effects of β-aryl substituents on optical and electrochemical properties of 5,15-diazaporphyrin π-systems
    Satoshi Omomo, Ko Furukawa, Haruyuki Nakano, Yoshihiro Matano
    J. Porphyr. Phthalocyanines 19 (6), 775–785 (2015) [Abstract] [PDF] [doi:10.1142/S1088424615500509]
80. Theoretical analysis of co-solvent effect on the proton transfer reaction of glycine in a water–acetonitrile mixture
    Yukako Kasai, Norio Yoshida, Haruyuki Nakano
    J. Chem. Phys. 142 (20), 204103/1–9 (2015) [Abstract] [PDF] [doi:10.1063/1.4921432]
81. Three-Dimensional Reference Interaction Site Model Self-Consistent Field Analysis of Solvent and Substituent Effects on the Absorption Spectra of Brooker's Merocyanine
    Yuichi Tanaka, Norio Yoshida, Haruyuki Nakano
    J. Comput. Chem. 36 (22), 1655–1663 (2015) [Abstract] [PDF] [doi:10.1002/jcc.23980]
82. Theoretical analysis of complex formation of p-carboxybenzeneboronic acid with a monosaccharide
    Yuki Seno, Norio Yoshida, Haruyuki Nakano
    J. Mol. Liq. 217, 93–98 (2016) [Abstract] [PDF] [doi:10.1016/j.molliq.2015.12.063]
83. Redox-Switchable 20π-, 19π-, and 18π-Electron 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoid Nickel(II) Complexes
    Takaharu Satoh, Mao Minoura, Haruyuki Nakano, Ko Furukawa, Yoshihiro Matano
    Angew. Chem. Int. Ed. 55 (6), 2235–2238 (2016) [Abstract] [PDF] [doi:10.1002/anie.201510734]
84. The ion dependence of carbohydrate binding of CBM36: an MD and 3D-RISM study
    Shoichi Tanimoto, Masahiro Higashi, Norio Yoshida, Haruyuki Nakano
    J. Phys. Condens. 28 (34), 344005 (2016) [Abstract] [PDF] [doi:10.1088/0953-8984/28/34/344005]
85. Size-dependent adsorption sites in a Prussian blue nanoparticle: A 3D-RISM study
    Nirun Ruankaew, Norio Yoshida, Yoshihiro Watanabe, Haruyuki Nakano, Saree Phongphanphanee
    Chem. Phys. Lett. 684, 117–125 (2017) [Abstract] [PDF] [doi:10.1016/j.cplett.2017.06.053]
86. Nitrogen-Bridged Metallodiazaporphyrin Dimers: Synergistic Effects of Nitrogen Bridges and meso-Nitrogen Atoms on Structure and Properties
    Masahiro Kawamata, Takuma Sugai, Mao Minoura, Yasuhisa Maruyama, Ko Furukawa, Cole Holstrom, Viktor N. Nemykin, Haruyuki Nakano, Yoshihiro Matano
    Chem. Asian J. 12 (7), 816–821 (2017) [Abstract] [PDF] [doi:10.1002/asia.201700204]
87. Unsymmetrically Substituted Donor–π–Acceptor-Type 5,15-Diazaporphyrin Sensitizers: Synthesis, Optical and Photovoltaic Properties
    Satoshi Omomo, Yukihiro Tsuji, Kennichi Sugiura, Tomohiro Higashino, Haruyuki Nakano, Hiroshi Imahori, Yoshihiro Matano
    ChemPlusChem 82 (5), 695–704 (2017) [Abstract] [PDF] [doi:10.1002/cplu.201700051] [PDF (Back Cover)] [doi:10.1002/cplu.201700119]
88. Solvatochromism and Preferential Solvation of Brooker's Merocyanine in Water–Methanol Mixtures
    Yuichi Tanaka, Yukio Kawashima, Norio Yoshida, Haruyuki Nakano
    J. Comput. Chem. 38 (28), 2411–2419 (2017) [Abstract] [PDF] [doi:10.1002/jcc.24902]
89. Syntheses, Properties, and Catalytic Activities of Metal(II) Complexes and Free Bases of Redox-Switchable 20π, 19π, and 18π 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoids
    Keisuke Sudoh, Takaharu Satoh, Toru Amaya, Ko Furukawa, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano
    Chem. Eur. J. 23 (64), 16364–16373 (2017) [Abstract] [PDF] [doi:10.1002/chem.201703664]
90. Direct and Regioselective Amination of β-Unsubstituted 5,15-Diazaporphyrins with Amines: A Convenient Route to Near-Infrared-Responsive Diazaporphyrin Sensitizers
    Satoshi Omomo, Takuma Sugai, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano
    Angew. Chem. Int. Ed. 57 (14), 3797–3800 (2018) [Abstract] [PDF] [doi:10.1002/anie.201800471]
91. Redox switchable 19π and 18π 5,10,20-triaryl-5,15-diazaporphyrinoid–nickel(II) complexes
    Keisuke Sudoh, Takuroh Hatakeyama, Ko Furukawa, Haruyuki Nakano, Yoshihiro Matano
    J. Porphyr. Phthalocyanines 22 (7), 542–551 (2018) [Abstract] [PDF] [doi:10.1142/S1088424618500529]
92. β-Functionalization of 5,15-Diazaporphyrins with Phosphorus, Oxygen, and Sulfur-Containing Substituents
    Takuma Sugai, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano
    Bull. Chem. Soc. Jpn. 91 (8), 1264–1266 (2018) [Abstract] [PDF] [doi:10.1246/bcsj.20180123]
93. A computational scheme of pK_a values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme
    Ryo Fujiki, Yukako Kasai, Yuki Seno, Toru Matsui, Yasuteru Shigeta, Norio Yoshida, Haruyuki Nakano
    Phys. Chem. Chem. Phys. 20 (43), 27272–27279 (2018) [Abstract] [PDF] [doi:10.1039/C8CP04354J]
94. Synthesis and properties of redox-switchable zinc complexes of 10,15,20-triaryl-15-aza-5-oxaporphyrin
    Keisuke Sudoh, Ko Furukawa, Haruyuki Nakano, Soji Shimizu, Yoshihiro Matano
    Heteroatom Chem. 29 (5–6), e21456 (2018) [Abstract] [PDF] [doi:10.1002/hc.21456]
95. Synthesis of Redox-Switchable 5,15-Dialkyl-10,20-diaryl-5,15-Diazaporphyrins and Diversification of Their N-Alkyl Groups
    Mai Mutoh, Keisuke Sudoh, Ko Furukawa, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano
    Asian J. Org. Chem. 8 (3), 352–355 (2019) [Abstract] [PDF] [doi:10.1002/ajoc.201900085]
96. Three-Dimensional Reference Interaction Site Model Self-Consistent-Field Study on the Coordination Structure and Excitation Spectra of Cu(II)–Water Complexes in Aqueous Solution
    Chen Yang, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano
    J. Phys. Chem. A 123 (15), 3344–3354 (2019) [Abstract] [PDF] [doi:10.1021/acs.jpca.9b01364]
97. Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes
    Daisuke Okamoto; Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano
    Chem. Phys. Lett. 730, 179–185 (2019) [Abstract] [PDF] [doi:10.1016/j.cplett.2019.05.051]
98. Effect of Molecular Orientational Correlations on Solvation Free Energy Computed by Reference Interaction Site Model Theory
    Shoichi Tanimoto, Norio Yoshida, Tsuyoshi Yamaguchi, Seiichiro L. Ten-no, Haruyuki Nakano
    J. Chem. Inf. Model. 59 (9), 3770–3781 (2019) [Abstract] [PDF] [doi:10.1021/acs.jcim.9b00330]
99. Distinct ionic adsorption sites in defective Prussian blue: a 3D-RISM study
    Nirun Ruankaew, Norio Yoshida, Yoshihiro Watanabe, Akira Nakayama, Haruyuki Nakano, Saree Phongphanphanee
    Phys. Chem. Chem. Phys. 21, 22569–22576 (2019) [Abstract] [PDF] [doi:10.1039/c9cp04355a]
100. Synthesis and optical, magnetic, and electrochemical properties of 5,10,15,20-tetraaryl-5,15-diazaporphyrin — Tertiary amine conjugates
     Keisuke Sudoh, Yuna Satoh, Ko Furukawa, Haruyuki Nakano, Yoshihiro Matano
     J. Porphyr. Phthalocyanines 24, 286–297 (2020) [Abstract] [PDF] [doi:10.1142/S1088424619500822]
101. Relativistic two-electron repulsion operator formulas for the Douglas–Kroll method
     Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano
     Chem. Phys. Lett. 762, 138158 (2021) [Abstract] [PDF] [doi:10.1016/j.cplett.2020.138158]
102. A computational method to simulate global conformational changes of proteins induced by cosolvent
     Shoichi Tanimoto, Koichi Tamura, Shigehiko Hayashi, Norio Yoshida, Haruyuki Nakano
     J. Comput. Chem. 42 (8), 552–563 (2021) [Abstract] [PDF] [doi:10.1002/jcc.26481] [PDF (Cover)] [doi:10.1002/jcc.26502]
103. Doubly Strapped Redox-Switchable 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoids: Promising Platforms for the Evaluation of Paratropic and Diatropic Ring-Current Effects
     Hikari Ochiai, Ko Furukawa, Haruyuki Nakano, Yoshihiro Matano
     J. Org. Chem. 86 (3), 2283–2296 (2021) [Abstract] [PDF] [doi:10.1021/acs.joc.0c02433]
104. Synthesis, Optical Properties, and Electrochemical Behavior of 5, 10, 15, 20-Tetraaryl-5, 15-diazaporphyrin-Amine Hybrids
     Yuna Satoh, Yutaro Fujita, Naoya Muramatsu, Ko Furukawa, Tadaaki Ikoma, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano
     ChemPlusChem 86 (10), 1476–1486 (2021) [Abstract] [PDF] [doi:10.1002/cplu.202100429]
105. Copper(II) Complexes of 10,20-Diaryl-5,15-diazaporphyrin: Alternative Synthesis, Excited State Dynamics, and Substituent Effect on the ¹O₂-Generation Efficiency
     Hikari Ochiai, Tomoaki Miura, Tadaaki Ikoma, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano
     Bull. Chem. Soc. Jpn. 95 (3), 427–432 (2022) [Abstract] [PDF] [doi:10.1246/bcsj.20220002]
106. Implementation of solvent polarization in three-dimensional reference interaction-site model self-consistent field theory
     Norio Yoshida, Tsuyoshi Yamaguchi, Haruyuki Nakano
     Chem. Phys. Lett. 797, 139579 (2022) [Abstract] [PDF] [doi:10.1016/j.cplett.2022.139579]
107. Computational Analysis of the SARS-CoV-2 RBD–ACE2-Binding Process Based on MD and the 3D-RISM Theory
     Norio Yoshida, Yutaka Maruyama; Ayori Mitsutake, Akiyoshi Kuroda, Ryo Fujiki, Kodai Kanemaru, Daisuke Okamoto, Alexander Kobryn, Sergey Gusarov, Haruyuki Nakano
     J. Chem. Inf. Model. 62 (11), 2889–2898 (2022) [Abstract] [PDF] [doi:10.1021/acs.jcim.2c00192]
108. 9-(Diphenylphosphoryl)-10-(phenylethynyl)anthracene Derivatives: Synthesis and Implications for the Substituent and Solvent Effects on the Light-Emitting Properties
     Nina Murayama, Joel Hao Jorolan, Mao Minoura, Haruyuki Nakano, Tadaaki Ikoma, Yoshihiro Matano
     ChemPhotoChem 6 (9), e202200100 (2022) [Abstract] [PDF] [doi:10.1002/cptc.202200100]
109. Solvent effects in four-component relativistic electronic structure theory based on the reference interaction-site model
     Kodai Kanemaru, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano
     J. Comput. Chem. 44 (1), 5–14 (2023) [Abstract] [PDF] [doi:10.1002/jcc.27009]
110. Theoretical analysis of the role of water in ligand binding to cucurbit[n]uril of different sizes
     Natthiti Chiangraeng, Haruyuki Nakano, Piyarat Nimmanpipug, Norio Yoshida
     J. Phys. Chem. B 127 (16), 3651–3662 (2023) [Abstract] [PDF] [doi:10.1021/acs.jpcb.3c00343]
111. Synthesis and Optical Properties of 3,5-Bis(10-phenylanthracen-9-yl)benzene-Appended Porphyrins
     Akane Umemiya, Haruyuki Nakano, Nanami Iwaya, Tadaaki Ikoma, Yoshihiro Matano
     J. Porphyr. Phthalocyanines 27 (07n10), 1241–1252 (2023) [Abstract] [PDF] [doi:10.1142/S1088424623500840]
112. Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory
     Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano
     J. Chem. Phys. 159, 054105 (2023) [Abstract] [PDF] [doi:10.1063/5.0145577]
113. Selective molecular recognition of amino acids and their derivatives by cucurbiturils in aqueous solution: an MD/3D-RISM study
     Natthiti Chiangraeng, Haruyuki Nakano, Piyarat Nimmanpipug, Norio Yoshida
     J. Mol. Liq. 386, 122503 (2023) [Abstract] [PDF] [doi:10.1016/j.molliq.2023.122503]
114. Corrigendum to “Selective molecular recognition of amino acids and their derivatives by cucurbiturils in aqueous solution: An MD/3D-RISM study” [J. Mol. Liq. 386 (2023) 122503]
     Natthiti Chiangraeng, Haruyuki Nakano, Piyarat Nimmanpipug, Norio Yoshida
     J. Mol. Liq. 415 (Part B), 126434 (2024) [PDF] [doi:10.1016/j.molliq.2024.126434]
115. Synthesis, Structure, and Redox and Optical Properties of 5,10,15,20-Tetraaryl-5-azaporphyrinium Salts
     Yuta Kudoh,Emi Suzuki,Hikari Ochiai, Kakeru Ise, Yoshifumi Kimura, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano
     Chem. Eur. J. 29 (61), e202302148 (2023) [Abstract] [PDF] [doi:10.1002/chem.202302148]
116. Generalized Foldy–Wouthuysen transformation for relativistic two-component methods: Systematic analysis of two-component Hamiltonians
     Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano
     J. Comput. Chem. 45 (9), 523–535 (2024) [Abstract] [PDF] [doi:10.1002/jcc.27251]
117. Assessment of the Applicability of the LFC/3D-RISM-SCF Scheme for pK_a Prediction in Methanol Solutions
     Ryo Fujiki,Toru Matsui, Yasuteru Shigeta, Norio Yoshida, Haruyuki Nakano
     Chem. Lett. 53 (1), upad009 (2024) [Abstract] [PDF] [doi:10.1093/chemle/upad009]
118. Improved Synthesis of Free Bases of 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoid for Conversion to Silicon(IV) Complexes
     Hiroya Suzuki, Ko Furukawa, Mao Minonura, Haruyuki Nakano, Yoshihiro Matano
     Bull. Chem. Soc. Jpn. 97 (2), uoad022 (2024) [Abstract] [PDF] [doi:10.1093/bulcsj/uoad022]
119. Two-component transformation inclusive contraction scheme in the relativistic molecular orbital theory
     Ippei Tsuzuki, Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano
     Chem. Phys. Lett. 840, 141146 (2024) [Abstract] [PDF] [doi:10.1016/j.cplett.2024.141146]
120. Response to “Comment on ‘Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory’” [J. Chem. Phys. 160, 187101 (2024)]
     Nobuki Inoue, Yoshihiro Watanabe, Haruyuki Nakano
     J. Chem. Phys. 160 (18), 187102 (2024) [No Abstract] [PDF] [doi:10.1063/5.0189066]
121. 2-Aryl-3H-1,3-Benzazaphosphole Oxides: Synthesis, Optical Properties, and Excited State Intramolecular Proton Transfer
     Hiroaki Nakagomi, Nina Murayama, Rika Takegami, Kaori Fujii, Rio Kitakado, Yoshifumi Kimura, Mao Minoura, Haruyuki Nakano, Yoshihiro Matano
     CHem. Eur. J. 30 (33), e202400807 (2024) [Abstract] [PDF] [doi:10.1002/chem.202400807]
122. Two Approaches to the Synthesis of Redox-Switchable 5,10,20-Triaryl-5,15-diazaporphyrinoids
     Yui Murata, Keisuke Sudoh, Ko Furukawa, Haruyuki Nakano, Yoshihiro Matano
     Chem. Asian J. 20 (3), e202401370 (2025) [Abstract] [PDF] [doi:10.1002/asia.202401370]
123. Sn(IV) Complexes of 5,10,15,20-Tetraaryl-5,15-diazaporphyrinoids: A Platform for Evaluating the 20π-Electron Antiaromaticity
     Hiroya Suzuki, Mao Minoura, Ko Furukawa, Haruyuki Nakano, Yoshihiro Matano
     CHem. Eur. J. 31 (9), e202404092 (2025) [Abstract] [PDF] [doi:10.1002/chem.202404092]
124. Si(IV) Complexes of 10,20-Diaryl-5,15-diazaporphyrin and 5,10,20-Triaryl-5,15-diazaporphyrinoids: Evaluation of Charge Effect on the Optical, Redox, and Magnetic Properties
     Kanta Sasaki, Yui Murata, Hiroya Suzuki, Mao Minoura, Rio Kitakado, Yoshifumi Kimura, Ko Furukawa, Haruyuki Nakano, Yoshihiro Matano
     J. Porphyr. Phthalocyanines 29 (03n04), 467–477 (2025) [Abstract] [PDF] [doi:10.1142/S1088424625500397]
125. Applicability of integral equation theory of molecular liquids to the hydration thermodynamic response to charged particles
     Yuki Seno, Kodai Kanemaru, Shoichi Tanimoto, Tatsuhiko Miyata, Haruyuki Nakano, Norio Yoshida
     Physica A 674, 130787 (2025) [Abstract] [PDF] [doi:10.1016/j.physa.2025.130787]
126. Influence of Water/Ethanol Mixing Ratio on Gemcitabine Binding to Cucurbit-7-uril Based on Molecular Dynamics Simulations and Three-Dimensional Reference Interaction Site Model
     Natthiti Chiangraeng, Norio Yoshida, Haruyuki Nakano, Apinpus Rujiwatra, Piyarat Nimmanpipug
     J. Chem. Inf. Model. 65 (8), 4137–4147 (2025) [Abstract] [PDF] [doi:10.1021/acs.jcim.5c00225]
127. Photoexcitation dynamics of azaphosphole compounds: effects of substituents and solvents
     Rio Kitakado, Rika Takegami, Kaori Fujii, Hiroaki Nakagomi, Nina Murayama, Yoshihiro Matano, Haruyuki Nakano, Kanami Sugiyama, Masahiro Higashi, Yoshifumi Kimura
     Bull. Chem. Soc. Jpn. 98 (8), uoaf076 (2025) [Abstract] [PDF] [doi:10.1093/bulcsj/uoaf076]
128. 6,21-Diaza-m-benziporphyrins and 6,21-Diaza-m-pyriporphyrins with meso-N-Substituents: Synthesis and Evaluation of Antiaromatic Characters
     Emi Suzuki, Momo Kaneko, Haruyuki Nakano, Yoshihiro Matano
     Org. Lett. 27 (31), 8712–8717 (2025) [Abstract] [PDF] [doi:10.1021/acs.orglett.5c02644]
129. Effects of Peripheral Substituents on the Optical and Electrochemical Properties of Dibenzo-5,10,15-triazaporphyrins
     Kaori Kuwabara, Uta Sakamaki, Soji Shimizu, Yoshifumi Kimura, Haruyuki Nakano, Yoshihiro Matano
     Submitted

Review articles, conference papers, and books

1. Multireference Møller–Plesset method: Accurate description of electronic states and their chemical interpretation
   Haruyuki Nakano, Masato Yamanishi, Kimihiko Hirao
   Trends in Chem. Phys. 6, 167–214 (1997) [Abstract]
2. Analytic energy gradients for second-order multireference perturbation theory
   Haruyuki Nakano, Norio Otsuka, Kimihiko Hirao
   Recent Advances in Computational Chemistry, Vol. 4, Recent Advances in Multireference Methods, edited by Kimihiko Hirao (World Scientific, Singapore, 1999), pp. 131–160 [Abstract] [PDF]
3. Recent Advances in Multireference Møller–Plesset Method
   Kimihiko Hirao, Kenichi Nakayama, Takahito Nakajima, Haruyuki Nakano
   Computational Chemistry, Vol. 4, edited by Jerzy Lesczynski, (World Scientific, Singapore, 1999), pp. 227–270 [Abstract]
4. Research activities of the theoretical chemistry group at the University of Tokyo
   Haruyuki Nakano, Takahito Nakajima, Takao Tsuneda, Kimihiko Hirao
   J. Mol. Struct. (Theochem) 573, 91–128 (2001) [Abstract] [PDF] [doi:10.1016/S0166-1280(01)00546-2]
5. Complete active space valence bond (CASVB) method and its application to chemical reactions
   Haruyuki Nakano, Kazushi Sorakubo, Kenichi Nakayama, Kimihiko Hirao
   Valence Bond Theory, Theoretical and Computational Chemistry, Vol. 10, edited by David L. Cooper (Elsevier, Amsterdam, 2001), pp. 55–77 [Abstract] [PDF] [doi:10.1016/S1380-7323(02)80004-8]
6. Recent Advances in Electronic Structure Theory
   Takahito Nakajima, Takao Tsuneda, Haruyuki Nakano, Kimihiko Hirao
   J. Theor. Comput. Chem. 1, 109–136 (2002) [Abstract] [PDF] [doi:10.1142/S0219633602000105]
7. UTChem—A Program for ab initio Quantum Chemistry
   Takeshi Yanai, Haruyuki Nakano, Takahito Nakajima, Takao Tsuneda, So Hirata, Yukio Kawashima, Yoshihide Nakao, Muneaki Kamiya, Hideo Sekino, Kimihiko Hirao
   Proceedings of Computational Science—ICCS 2003, Lecture Notes in Computer Science, Vol. 2660, edited by P. M. A. Sloot, D. Abramson, A. Bogdanov, J. J. Dongarra, A. Zomaya, and Y. Gorbachev (Springer-Verlag, Berlin, 2003), pp. 84–95 [Abstract] [PDF] [doi:10.1007/3-540-44864-0_9]
8. Recent Advances in Multireference-Based Perturbation Theory
   Haruyuki Nakano, Kimihiko Hirao
   Bull. Korean Chem. Soc. 24, 812–816 (2003) [Abstract] [PDF] [doi:10.5012/bkcs.2003.24.6.812]
9. 分子軌道法と線形代数
   中野 晴之
   「応用数学ハンドブック」藤原毅夫・平尾公彦・久田俊明・広瀬啓吉 編（丸善，東京，2005），pp. 321–331
10. Recent advances in ab initio, density functional theory, and relativistic electronic structure theory
    Haruyuki Nakano, Takahito Nakajima, Takao Tsuneda, Kimihiko Hirao
    Theory and Applications of Computational Chemistry: The First 40 Years, edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, 2005). pp. 507–557 [Abstract] [PDF (reproduced from a photocopy)] [doi:10.1016/B978-044451719-7/50063-9]
11. Multireference Perturbation Theory with Four-Component General Multiconfigurational Reference Functions
    Haruyuki Nakano
    Recent Progress in Computational Sciences and Engineering (Proceedings of the International Conferenece of Computational Methods in Sciences and Engineering 2006), Lecture Notes on Computer and Computational Sciences, Vol. 7, edited by T. Simons and G. Maroulis (Brill Academic Publishers, Leiden, 2006) pp. 931–934 [Abstract] [PDF]
12. Study on Chemical Reactivity Control of Liquid Sodium—Development of Nano-Fluid and its Property, and Applicability to FBR Plant
    Jun-Ichi Saito, Kuniaki Ara, Ken-Ichiro Sugiyama, Hiroshi Kitagawa, Haruyuki Nakano, Kan Ogata, Naoki Yoshioka
    ICONE16: Proceeding of the 16th International Conference on Nuclear Engineering—2008, Vol 1, pp. 559–563 [Abstract] [doi:10.1115/ICONE16-48367]
13. New Sampling Scheme for Combined Quantum Mechanical and Molecular Mechanical Simulation
    Tetsuya Sakata, Yukio Kawashima, Haruyuki Nakano
    Kyushu University Global-COE Program, Science for Future Molecular Systems 3, 13–20 (2009) [Abstract] [PDF]
14. 多参照理論
    中野 晴之
    計算科学講座6「分子システムの計算科学―電子と原子の織り成す多体系のシミュレーション―」 笹井理生 編（共立出版，東京，2010），pp. 71–95
15. Efficient and Accurate Approximation to Relativistic Multireference Perturbation Theory
    Satoshi Suzuki, Ryo Ebisuzaki, Yukio Kawashima, Yoshihiro Watanabe, Haruyuki Nakano
    Kyushu University Global-COE Program, Science for Future Molecular Systems 5, 41–43 (2012)
16. Solvent Effect on the Fluorescence Spectra of Coumarin 120 in Water: A Combined Quantum Mechanical and Molecular Mechanical Study
    Yukio Kawashima, Satoshi Yamamoto, Tetsuya Sakata, Haruyuki Nakano, Katsura Nishiyama, Ryo Akiyama
    J. Phys. Soc. Jpn. 81, SA024/1–8 (2012) [Abstract] [PDF] [doi:10.1143/JPSJS.81SA.SA024]
17. 「基礎化学結合論」（基幹教育シリーズ化学）
    中野 晴之・原田 賢介・大橋 和彦・寺嵜 亨・関谷 博 著 （学術図書出版社，東京，2013）
18. Synthesis and photoreactivity of α-diketone-type precursors of acenes and their use in organic-device fabrication
    Mitsuharu Suzuki, Tatsuya Aotake, Yuji Yamaguchi, Nao Noguchi, Haruyuki Nakano, Ken-ichi Nakayama, Hiroko Yamada
    J. Photochem. Photobiol. C 18, 50–70 (2014) [Abstract] [PDF] [doi:10.1016/j.jphotochemrev.2013.10.003]
19. 相対論的多参照摂動論とその混合近似二次形式
    鈴木 聡，戎崎 遼，渡邉 祥弘，中野 晴之
    J. Comput. Chem. Jpn. 13 (1), 32–42 (2014) [Abstract] [PDF] [doi:10.2477/jccj.2013-0021]
20. 電子相関の理論と多配置理論
    中野 晴之
    錯体化学会選書10「金属錯体の量子・計算化学」 山口 兆，榊 茂好，増田 秀樹 編著（三共出版），東京，2014），pp. 1–22
21. 「基礎化学結合論」（基幹教育シリーズ化学）第2版
    中野 晴之・原田 賢介・大橋 和彦・寺嵜 亨・関谷 博 著 （学術図書出版社，東京，2015）
22. Applicability of density functional and wave function theories combined with the three-dimensional reference interaction site model self-consistent field method to the d–d transitions of a transition metal aqua complex
    Chen Yang, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano
    IOP Conf. Ser.: Mater. Sci. Eng. 773, 012061 (2020) [Abstract] [PDF] [doi:10.1088/1757-899X/773/1/012061]
23. Recent Developments of Computational Methods for pK_a Prediction Based on Electronic Structure Theory with Solvation Models
    Ryo Fujiki, Toru Matsui, Yasuteru Shigeta, Haruyuki Nakano, Norio Yoshida
    J 4 (4), 849–864 (2021) [Abstract] [PDF] [doi:10.3390/j4040058]
24. Application of the reference interaction site model self-consistent field method based on the Dirac–Hartree–Fock wave function to a chemical reaction
    Kodai Kanemaru, Yoshihiro Watanabe, Norio Yoshida, Haruyuki Nakano
    IOP Conf. Ser.: Mater. Sci. Eng. 1280, 012002 (2023) [Abstract] [PDF] [doi:10.1088/1757-899X/1280/1/012002]
25. QM/MM/3D-RISM study of an electronic structure change of benzimidazole derivative induced by molecular recognition of cucurbit[7]uril
    Kodai Kanemaru, Keisuke Shiroshita, Haruyuki Nakano, Norio Yoshida
    IOP Conf. Ser.: Mater. Sci. Eng. 1325, 012008 (2025) [Abstract] [PDF] [doi:10.1088/1757-899X/1325/1/012008]

Miscellaneous

1. 理論化学・計算化学コース 電子相関
   中野 晴之
   Webラーニングプラザ 技術者Web学習システム (科学技術振興機構，2002) [Web Page]
2. ダイアグラムによる電子状態理論
   中野 晴之
   Lecture Note for Advanced Quantum Chemistry III (2017) [Web Page]