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Publications

Journal papers

  1. Near-room-temperature π-conjugated nematic liquid crystals in molecules with a flexible seven-membered ring structure
    Riki Iwai, Hiroyuki Yoshida, Yuki Arakawa, Shunsuke Sasaki, Yuuto Iida, Kazunobu Igawa, Tsuneaki Sakurai, Satoshi Suzuki, Masatoshi Tokita, Junji Watanabe, Gen-ichi Konish
    aggregate,2024,e660 DOI
  2. Noise Robustness of Quantum Relaxation for Combinatorial Optimization
    Yohichi Suzuki; Rudy Raymond; Hiroshi C. Watanabe; Yuki Sato; Ruho Kondo; Michihiko Sugawara; Naoki Yamamoto
    IEEE Transactions on Quantum Engineering 5, 1-9, (2024) DOI
  3. Fourier transform microwave spectroscopy of the 13C- and 18O-substituted tropolone. Proton tunneling effect for the isotopic species with the asymmetric potential wells
    Keiichi Tanaka, Kensuke Harada, Yoshihiro Watanabe, and Yasuki Endo
    J. Chem. Phys. 160(21), 214311/1–17 (2024) DOI
  4. Response to “Comment on ‘Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory’” [J. Chem. Phys. 160, 187101 (2024)]
    Nobuki Inoue, Yoshihiro Watanabe, and Haruyuki Nakano
    J. Chem. Phys. 160(18), 187102/1–5 (2024) DOI
  5. Sequential optimal selections of single-qubit gates in parameterized quantum circuits
    Kaito Wada, Rudy Raymond, Yuki Sato, and Hiroshi C. Watanabe*
    Quantum Science and Technology, 9, 035030 DOI
  6. 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) DOI
  7. Two-component transformation inclusive contraction scheme in the relativistic molecular orbital theory
    Ippei Tsuzuki, Nobuki Inoue, Yoshihiro Watanabe, and Haruyuki Nakano
    Chem. Phys. Lett. 840, 141146/1–7 (2024) DOI
  8. 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) DOI
  9. Assessment of the Applicability of the LFC/3D-RISM-SCF Scheme for pKa Prediction in Methanol Solutions
    Ryo Fujiki, Toru Matsui, Yasuteru Shigeta, Norio Yoshida, Haruyuki Nakano
    Chem. Lett. 53 (1), upad009 (2024) DOI
  10. Generalized Foldy–Wouthuysen transformation for relativistic two-component methods: Systematic analysis of two-component Hamiltonians
    Nobuki Inoue, Yoshihiro Watanabe, and Haruyuki Nakano
    J. Comput. Chem. 45(9), 523–535 (2024) DOI
  11. Optimal parameter configurations for sequential optimization of the variational quantum eigensolver
    Katsuhiro Endo, Yuki Sato, Rudy Raymond, Kaito Wada, Naoki Yamamoto, and Hiroshi C. Watanabe*
    Phys. Rev. Research 5, 043136 (2023) DOI
  12. 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, and Yoshihiro Matano
    Chem. Eur. J. 29 (61), e202302148 (2023) DOI
  13. Variational quantum algorithm for generalized eigenvalue problems and its application to the finite-element method
    Yuki Sato, Hiroshi C. Watanabe, Rudy Raymond, Ruho Kondo, Kaito Wada, Katsuhiro Endo, Michihiko Sugawara, and Naoki Yamamoto
    Phys. Rev. A 108(2), 022429/1–16 (2023) DOI
  14. Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory
    Nobuki Inoue, Yoshihiro Watanabe, and Haruyuki Nakano
    J. Chem. Phys. 159(5), 054105/1–19 (2023) DOI
  15. 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, and Norio Yoshida
    J. Mol. Liq. 386 (15), 122503/1–12 (2023) DOI
  16. Optimizing Parameterized Quantum Circuits With Free-Axis Single-Qubit Gates
    Hiroshi C. Watanabe*, Rudy Raymond*, Yu-Ya Ohnishi, Eriko Kaminishi, and Michihiko Sugawara
    IEEE Trans. Quantum Eng. 4, 3101016/1–16 (2023) DOI
  17. Synthesis and optical properties of 3,5-bis(10-phenylanthracen-9-yl)benzene-appended porphyrins
    Akane Umemiya , Haruyuki Nakano , Nanami Iwaya , Tadaaki Ikoma, and Yoshihiro Matano
    J. Porphyr. Phthalocyanines 27(07–10), 1241–1252 (2023) DOI
  18. Theoretical Analysis of the Role of Water in Ligand Binding to Cucurbit[n]uril of Different Sizes
    Natthiti Chiangraeng, Haruyuki Nakano, Piyarat Nimmanpipug, and Norio Yoshida
    J. Phys. Chem. B 127, 3651-3662 (2023) DOI
  19. Solvent effects in four-component relativistic electronic structure theory based on the reference interaction-site model
    Kodai Kanemaru, Yoshihiro Watanabe, Norio Yoshida, and Haruyuki Nakano
    J. Comput. Chem. 44(1), 5–14 (2022) DOI
  20. 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, and Yoshihiro Matano
    ChemPhotoChem, 6(9), e202200100/1–11 (2022) DOI
  21. 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 E. Kobryn, Sergey Gusarov, and Haruyuki Nakano
    J. Chem. Info. Model 62 2889-2898 (2022) DOI
  22. 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) DOI
  23. 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, and Yoshihiro Matano
    Bull. Chem. Soc. Jpn. 95(3), 427–432 (2022) DOI
  24. 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, and Yoshihiro Matano
    ChemPlusChem 86(10), 1476–1486 (2021) DOI
  25. Modeling the interaction of SARS-CoV-2 binding to the ACE2 receptor via molecular theory of solvation
    Alexander E. Kobryn, Yutaka Maruyama, Carlos A. Velazquez-Martinez, Norio Yoshida, Sergey Gusarov
    New Journal of Chemistry, 45, 15448-15457 (2021) DOI
  26. Temperature-Responsive Morphology Formation of PS-b-PI copolymer: A Dissipative Particle Dynamics Simulation Study
    Natthiti Chiangraeng, Ukrit Keyen, Norio Yoshida and Piyarat Nimmanpipug
    Soft Matter, 17 6248-6258 (2021) DOI
  27. Solvation dynamics in electronically polarizable solvents: Theoretical treatment using solvent-polarizable three-dimensional reference interaction-site model theory combined with time-dependent density functional theory
    Tsuyoshi Yamaguchi, Norio Yoshida
    Journal of Chemical Physics,154 044504 (2021) DOI
  28. A computational method to simulate global conformational changes of proteins induced by cosolvent
    Shoichi Tanimoto, Koichi Tamura, Shigehiko Hayashi, Norio Yoshida, Haruyuki Nakano
    Journal of Computational Chemistry, 42 552-563 (2021) DOI
  29. 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, and Yoshihiro Matano
    J. Org. Chem.86(3), 2283–2296 (2021) DOI
  30. Relativistic two-electron repulsion operator formulas for the Douglas–Kroll method
    Nobuki Inoue, Yoshihiro Watanabe, and Haruyuki Nakano
    Chem. Phys. Lett. 762, 138158 (2021) DOI
  31. Nonequilibrium free-energy profile of charge-transfer reaction in polarizable solvent studied using solvent-polarizable three-dimensional reference interaction-site model theory
    Tsuyoshi Yamaguchi, Norio Yoshida
    J. Chem. Phys., 153 034502 (2020) DOI
  32. Residue-Specific Binding Mechanisms of Thioflavin T to a Surface of Flat β-Sheets within a Peptide Self-Assembly Mimic
    Sae Namioka, Norio Yoshida, Hiroyuki Konno, and Koki Makabe
    Biochemistry, 59, 2787-2787 (2020) DOI
  33. Development of a solvent-polarizable three-dimensional reference interaction-site model theory
    Norio Yoshida, Tsuyoshi Yamaguchi
    J. Chem. Phys. 152, 114108 (2020) DOI
  34. 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) DOI
  35. Effects of Water Addition on a Catalytic Fluorination of Dienamine
    Daiki Kuraoku, Tsunaki Yonamine, Genta Koja, Norio Yoshida, Satoru Arimitsu, Masahiro Higashi
    Molecules 24, 3428 (2019) DOI
  36. 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 and Yoshihiro Matano
    J. Porphyr. Phthalocyanines 24 286-297 (2020) DOI
  37. 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, and Haruyuki Nakano
    J. Chem. Inf. Model. 59 3770-3781 (2019) DOI
  38. Relation between Anharmonicity of Free-Energy Profile and Spectroscopy in Solvation Dynamics: Differences in Spectral Broadening and Peak Shift in Transient Hole-Burning Spectroscopy Studied by Equilibrium Molecular Dynamics Simulation
    Tsuyoshi Yamaguchi, Norio Yoshida, Katsura Nishiyama
    J. Phys. Chem. B, 123, 7036-7042 (2019) DOI
  39. β-sheet elasticity of peptide self-assembly mimic, PSAM, with a grafted sequence characterized by comprehensive analyses of isomorphous crystals
    Hideki Fujiwara, Kenta Hongo, Yuki Hori, Norio Yoshida, Koki Makabe
    J. Mol. Liquids, 290,111161/1-9 (2019) DOI
  40. Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes
    Daisuke Okamoto, Yoshihiro Watanabe, Norio Yoshida, and Haruyuki Nakano
    Chem. Phys. Lett. 730, 179–185 (2019) DOI
  41. 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, and Haruyuki Nakano
    J. Phys. Chem. A 123(15), 3344–3354 (2019) DOI
  42. 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, and Yoshihiro Matano
    Asian J. Org. Chem. 8(3), 352–355 (2019) DOI
  43. 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, and Yoshihiro Matano
    Heteroatom Chem. 29(5–6), e21456 (2018) DOI
  44. Molecular Mechanism of Depolarization-Dependent Inactivation in W366F Mutant of Kv1.2
    Hiroko X. Kondo, Norio Yoshida, Matsuyuki Shirota, and Kengo Kinoshita
    J. Phys. Chem. B, 122(48), 10825–10833 (2018) DOI
  45. An Atomistic Model of a Precursor State of Light-Induced Channel Opening of Channelrhodopsin
    Cheng Cheng, Motoshi Kamiya, Mizuki Takemoto, Ryuichiro Ishitani, Osamu Nureki, Norio Yoshida, and Shigehiko Hayashi
    Biophys. J. 115(7), 1281–1291 (2018) DOI
  46. A computational scheme of pKa 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, and Haruyuki Nakano
    Phys. Chem. Chem. Phys. 20(43), 27272–27279 (2018) DOI
  47. Role of Mg2+ Ions in DNA Hydrolysis by EcoRV, Studied by the 3D-Rerefence Interaction Site Model and Molecular Dynamics
    Itaru Onishi, Shunya Sunaba, Norio Yoshida, Fumio Hirata, and Masayuki Irisa
    J. Phys. Chem. B. 122(39), 9061–9075 (2018) DOI
  48. Redox switchable 19π and 18π 5,10,20-triaryl-5,15-diazaporphyrinoid–nickel(II) complexes
    Keisuke Sudoh, Takuroh Hatakeyama, Ko Furukawa, Haruyuki Nakano, and Yoshihiro Matano
    J. Porphyr. Phthalocyanines 22(7), 542–551 (2018) DOI
  49. β-Functionalization of 5,15-Diazaporphyrins with Phosphorus, Oxygen, and Sulfur-Containing Substituents
    Takuma Sugai, Mao Minoura, Haruyuki Nakano, and Yoshihiro Matano
    Bull. Chem. Soc. Jap. 91(8), 1264–1266 (2018) DOI
  50. A new method for finding the minimum free energy pathway of ions and small molecule transportation through protein based on 3D-RISM theory and the string method
    Norio Yoshida
    Chem. Phys. Lett. 699, 22–27 (2018) DOI
  51. 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, and Yoshihiro Matano
    Angew. Chem. Int. Ed. 57(14), 3797–3800 (2018) DOI
  52. Theoretical analysis of the domain-swapped dimerization of cytochrome c: An MD and 3D-RISM approach
    Norio Yoshida, Masahiro Higashi, Hideyoshi Motoki, and Shun Hirota
    J. Chem. Phys. 148(2), 025102/1–7 (2018) DOI
  53. A relationship between the force curve measured by atomic force microscopy in an ionic liquid and its density distribution on a substrate
    Ken-ichi Amano, Yasuyuki Yokota, Takashi Ichii, Norio Yoshida, Naoya Nishi, Seiji Katakura, Akihito Imanishi, Ken-ichi Fukui, and Tetsuo Sakka
    Phys. Chem. Chem. Phys. 19, 30504–30512 (2017) DOI
  54. 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, and Yoshihiro Matano
    Chem. Eur. J. 23(64), 16364–16373 (2017) DOI
  55. Solvatochromism and Preferential Solvation of Brooker's Merocyanine in Water–Methanol Mixtures
    Yuichi Tanaka, Yukio Kawashima, Norio Yoshida, and Haruyuki Nakano
    J. Comput. Chem. 38(28), 2411–2419 (2017) DOI
  56. Size-dependent adsorption sites in a Prussian blue nanoparticle: A 3D-RISM study
    Nirun Ruankaew, Norio Yoshida, Yoshihiro Watanabe, Haruyuki Nakano, and Saree Phongphanphanee
    Chem. Phys. Lett. 684, 117–125 (2017) DOI
  57. 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, and Yoshihiro Matano
    Chem. Asian J. 12(7), 816–821 (2017) DOI
  58. 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, and Yoshihiro Matano
    ChemPlusChem 82(5), 695–704 (2017) DOI
  59. The ion dependence of carbohydrate binding of CBM36: an MD and 3D-RISM study
    Shoichi Tanimoto, Masahiro Higashi, Norio Yoshida, and Haruyuki Nakano
    J. Phys.: Condens. Matter 28(34), 344005 (2016) DOI
  60. Theoretical analysis of complex formation of p-carboxybenzeneboronic acid with a monosaccharide
    Yuki Seno, Norio Yoshida, and Haruyuki Nakano
    J. Mol. Liq. 217, 93–98 (2016) DOI
  61. 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, and Yoshihiro Matano
    Angew. Chem. Int. Ed. 55(6), 2235–2238 (2016) DOI
  62. 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, and Haruyuki Nakano
    J. Comput. Chem. 36(22), 1655–1663 (2015) DOI
  63. A 3D-RISM/RISM study of the oseltamivir binding efficiency with the wild-type and resistance-associated mutant forms of the viral influenza B neuraminidase
    Jiraphorn Phanich, Thanyada Rungrotmongkol, Daniel Sindhikara, Saree Phongphanphanee, Norio Yoshida, Fumio Hirata, Nawee Kungwan, and Supot Hannongbua
    Protein Science 25(1), 147–158 (2016) DOI
  64. 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, and Yoshihiro Matano
    J. Porphyr. Phthalocyanines 19(6), 775–785 (2015) DOI
  65. Theoretical analysis of co-solvent effect on the proton transfer reaction of glycine in a water–acetonitrile mixture
    Yukako Kasai, Norio Yoshida, and Haruyuki Nakano
    J. Chem. Phys. 142(20), 204103/1–9 (2015) DOI
  66. 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, and Hiroko Yamada
    Chem. Commun. 51(24), 5124–5124 (2015) DOI
  67. 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, and Hiroko Yamada
    Chem. Commun. 51(31), 6734–6737 (2015) DOI
  68. 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, and Helge J. Lemmetyinen
    J. Phys. Chem. B 119(24), 7328–7337 (2015) DOI
  69. 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, and Yoshihiro Matano
    Chem. Eur. J. 21(5), 2003–2010 (2015) DOI
  70. Water-mediated forces between the nucleotide binding domains generate the power stroke in an ABC transporter
    Tomoka Furukawa-Hagiya, Norio Yoshida, Shuntaro Chiba, Tomohiko Hayashi, Tadaomi Furuta, Yoshiro Sohma, and Minoru Sakurai
    Chem. Phys. Lett. 616–617, 165–170 (2014) DOI
  71. 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, and Hiroshi Imahori
    Heteroatom Chem. 25(6), 533–547 (2014) DOI
  72. Efficient implementation of the three-dimensional reference interaction site model method in the fragment molecular orbital method
    Norio Yoshida
    J. Chem. Phys. 140(21), 214118/1–13 (2014) DOI
  73. Nonorthogonal molecular orbital method: Single-determinant theory
    Yoshihiro Watanabe and Osamu Matsuoka
    J. Chem. Phys. 140(20), 204111/1–8 (2014) DOI
  74. Distinct configurations of cations and water in the selectivity filter of the KcsA potassium channel probed by 3D-RISM theory
    Saree Phongphanphanee, Norio Yoshida, Shigetoshi Oiki, and Fumio Hirata
    J. Mol. Liq. 200(Part A), 52–58 (2014) DOI
  75. Massively parallel implementation of 3D-RISM calculation with volumetric 3D-FFT
    Yutaka Maruyama, Norio Yoshida, Hiroto Tadano, Daisuke Takahashi, Mitsuhisa Sato, and Fumio Hirata
    J. Comput. Chem. 35(18), 1346–1355 (2014) DOI
  76. 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, and Hiroshi Imahori
    Chem. Eur. J. 20(12), 3342–3349 (2014) DOI
  77. Theoretical characterization of the "ridge" in the supercritical region in the fluid phase diagram of water
    Masaru Matsugami, Norio Yoshida, and Fumio Hirata
    J. Chem. Phys. 140(10), 104511/1–6 (2014) DOI
  78. Theoretical analysis of salt effect on intramolecular proton transfer reaction of glycine in NaCl aqueous solution
    Yukako Kasai, Norio Yoshida, and Haruyuki Nakano
    J. Mol. Liq. 200(Part A), 32–37 (2014) DOI
  79. Probing "ambivalent" snug-fit sites in the KcsA potassium channel using three-dimensional reference interaction site model (3D-RISM) theory
    Saree Phongphanphanee, Norio Yoshida, Shigetoshi Oiki, and Fumio Hirata
    Pure and Applied Chem. 86(2), 97–104 (2014) DOI
  80. Theoretical Study of Salt Effects on the Diels–Alder Reaction of Cyclopentadiene with Methyl Vinyl Ketone Using RISM-SCF Theory
    Norio Yoshida, Hidetsugu Tanaka, and Fumio Hirata
    J. Phys. Chem. B 117(45), 14115–14121 (2013) DOI
  81. Solvent dependence of Stokes shift for organic solute-solvent systems: A comparative study by spectroscopy and reference interation-site model-self-consistent-field theory
    Katsura Nishiyama, Yasuhiro Watanabe, Norio Yoshida, and Fumio Hirata
    J. Chem. Phys. 139(9), 094503/1–11 (2013) DOI
  82. Extended molecular Ornstein–Zernike integral equation for fully anisotropic solute molecules: Formulation in a rectangular coordinate system
    Ryosuke Ishizuka and Norio Yoshida
    J. Chem. Phys. 139(8), 084119/1–10 (2013) DOI
  83. 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, and Haruyuki Nakano
    J. Phys. Chem. A 117(34), 8314–8322 (2013) DOI
  84. Solvent effect on excited states of merocyanines: A theoretical study using the RISM-SCF method
    Yuichi Tanaka, Norio Yoshida, and Haruyuki Nakano
    Chem. Phys. Lett. 583(17), 69–73 (2013) DOI
  85. 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, and Hiroshi Imahori
    Inorg. Chem. 51(23), 12879–12890 (2012) DOI
  86. 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, and Hidemitsu Uno
    Chem. Eur. J. 18(40), 12854–12863 (2012) DOI
  87. Elucidating the Molecular Origin of Hydrolysis Energy of Pyrophosphate in Water
    Jooyeon Hong, Norio Yoshida, Song-Ho Chong, Chewook Lee, Sihyun Ham, and Fumio Hirata
    J. Chem. Theory Comput. 8(7), 2239–2246 (2012) DOI
  88. 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, and Hiroshi Imahori
    Chem. Eur. J. 18(20), 6208–6216 (2012) DOI
  89. Placevent: An Algorithm for Prediction of Explicit Solvent Atom Distribution — Application to HIV-1 Protease and F-ATP Synthase
    Daniel J. Sindhikara, Norio Yoshida, and Fumio Hirata
    J. Comput. Chem. 33(18), 1536–1543 (2012) DOI
  90. Application of efficient algorithm for solving six-dimensional molecular Ornstein–Zernike equation
    Ryosuke Ishizuka and Norio Yoshida
    J. Chem. Phys. 136(11), 114106/1–6 (2012) DOI
  91. Necessity of including the negative energy space in four-component relativistic calculations for accurate solutions
    Hiroshi Tatewaki and Yoshihiro Watanabe
    Chem. Phys. 389(1–3), 58–63 (2011) DOI
  92. A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals: implementation for electronic excited states
    Yukio Kawashima, Haruyuki Nakano, Jaewoon Jung, and Seiichiro Ten-no
    Phys. Chem. Chem. Phys. 13(24), 11731–11738 (2011) DOI
  93. Parallel Implementation of the Four-Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions
    Ryo Ebisuzaki, Yoshihiro Watanabe, Yukio Kawashima, and Haruyuki Nakano
    J. Chem. Theory Comput. 7(4), 998–1005 (2011) DOI
  94. Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study
    Tetsuya Sakata, Yukio Kawashima, and Haruyuki Nakano
    J. Chem. Phys. 134(1), 014501/1–11 (2011) DOI
  95. Identification of geometrical isomers using vibrational circular dichroism spectroscopy: a series of mixed-ligand complexes of diamagnetic Co(III) ions
    Hisako Sato, Hidemitsu Uno, and Haruyuki Nakano
    Dalton Trans. 40(6), 1332–1337 (2011) DOI
  96. Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study
    Tetsuya Sakata, Yukio Kawashima, and Haruyuki Nakano
    J. Phys. Chem. A 114(47), 12363–12368 (2010) DOI
  97. Electronic structure of LaO based on frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory
    Hiroko Moriyama, Yoshihiro Watanabe, Haruyuki Nakano, Shigeyoshi Yamamoto, and Hiroshi Tatewaki
    J. Chem. Phys. 132(12), 124310/1–9 (2010) DOI
  98. 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, and Hiroshi Tatewaki
    J. Chem. Phys. 132(12), 124105/1–7 (2010) DOI
  99. 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, and Hiroshi Imahori
    J. Org. Chem. 75(2), 375–389 (2010) DOI
  100. Valence-bond description of chemical reactions on Born–Oppenheimer molecular dynamics trajectories
    Nao Noguchi and Haruyuki Nakano
    J. Chem. Phys. 130(15), 154309/1–11 (2009) DOI
  101. Low-Lying excited states of 7-aminocoumarin derivatives: A theoretical study
    Tetsuya Sakata, Yukio Kawashima, and Haruyuki Nakano
    Int. J. Quant. Chem. 109(9), 1940–1949 (2009) DOI
  102. 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, and Haruyuki Nakano
    Int. J. Quant. Chem. 109(9), 1898–1904 (2009) DOI
  103. Electronic Structures of Lanthanide Monofluorides in the Ground State: Frozen-Core Dirac–Fock–Roothaan Calculations
    Yuko Wasada-Tsutsui, Yoshihiro Watanabe, and Hirhoshi Tatewaki
    Int. J. Quantum Chem. 109(9), 1874–1885 (2009) DOI
  104. Electron affinity of lead: An ab initio four-component relativistic study
    Hiroshi Tatewaki, Shigeyoshi Yamamoto, Hiroko Moriyama, and Yoshihiro Watanabe
    Chem. Phys. Lett. 470(4–6), 158–161 (2009) DOI
  105. 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, and Hiroshi Imahori
    J. Am. Chem. Soc. 130(49), 16446–16447 (2008) DOI
  106. Electronic structure of CeF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory
    Hiroshi Tatewaki, Shigeyoshi Yamamoto, Yoshihiro Watanabe, and Haruyuki Nakano
    J. Chem. Phys. 128(21), 214901/1–8 (2008) DOI
  107. Electronic Structure of LaF+ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation Theory
    Hiroko Moriyama, Yoshihiro Watanabe, Haruyuki Nakano, and Hiroshi Tatewaki
    J. Phys. Chem. A 112(12), 2683–2692 (2008) DOI
  108. Monophosphaporphyrins: Oxidative π-Extension at the Peripherally Fused Carbocycle of the Phosphaporphyrin Ring
    Yoshihiro Matano, Makoto Nakashima, Takashi Nakabuchi, Hiroshi Imahori, Shinya Fujishige, and Haruyuki Nakano
    Org. Lett. 10(4), 553–556 (2008) DOI
  109. 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, and Haruyuki Nakano
    Chem. Asian J. 2(11), 1417–1429 (2007) DOI
  110. Electronic Structures and Bonding of CeF: A Frozen-Core Four-Component Relativistic Configuration Interaction Study
    Yuko Wasada-Tsutsui, Yoshihiro Watanabe, and Hiroshi Tatewaki
    J. Phys. Chem. A 111(36), 8877–8883 (2007) DOI
  111. 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, and Hiroshi Sekiya
    Chem. Phys. Lett. 443(4–6), 194–198 (2007) DOI
  112. Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions
    Ryo Ebisuzaki, Yoshihiro Watanabe, and Haruyuki Nakano
    Chem. Phys. Lett. 442(1–3), 164–169 (2007) DOI
  113. 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, and Hiroshi Sekiya
    Chem. Phys. Lett. 441(4–6), 176–180 (2007) DOI
  114. Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence
    Yoshihiro Watanabe, Haruyuki Nakano, and Hiroshi Tatewaki
    J. Chem. Phys. 126(17), 174105/1–8 (2007) DOI
  115. Slow relaxation in heterogeneous Hamiltonian systems: Numerical study compared with Landau–Teller approximation
    Yoshihiro Watanabe and Nobuko Fuchikami
    Physica A 378(2), 315–328 (2007) DOI
  116. Observation of a catalytic proton/hydrogen atom relay in microsolvated 7-azaindole-methanol cluster enhanced by a cooperative motion of the hydrogen-bonded network
    Kenji Sakota, Yusuke Komoto, Masayuki Nakagaki, Wataru Ishikawa, and Hiroshi Sekiya
    Chem. Phys. Lett. 435(1–3), 1–4 (2007) DOI
  117. Synthesis of a Phosphorus-Containing Hybrid Porphyrin
    Yoshihiro Matano, Takashi Nakabuchi, Tooru Miyajima, Hiroshi Imahori, and Haruyuki Nakano
    Org. Lett. 8(25), 5713–5716 (2006) DOI
  118. Gaussian-type function set without prolapse for the Dirac–Fock–Roothaan equation (II): 80Hg through 103Lr
    Shigeyoshi Yamamoto, Hiroshi Tatewaki, and Yoshihiro Watanabe
    J. Chem. Phys. 125(5), 054106/1–5 (2006) DOI
  119. Electronic structure of the GdF molecule by frozen-core four-component relativistic configuration interaction calculations
    Hiroshi Tatewaki, Yoshihiro Watanabe, Shigeyoshi Yamamoto, and Eisaku Miyoshi
    J. Chem. Phys. 125(4), 044309/1–9 (2006) DOI
  120. 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, and Hiroshi Sekiya
    Chem. Phys. 328(1–3), 190–196 (2006) DOI
  121. A study of the ground state of manganese dimer using quasidegenerate perturbation theory
    Shigeyoshi Yamamoto, Hiroshi Tatewaki, Hiroko Moriyama, and Haruyuki Nakano
    J. Chem. Phys. 124(12), 124302/1–8 (2006) DOI
  122. Relativistic quasidegenerate perturbation theory with four-component general multiconfiguration reference functions
    Makoto Miyajima, Yoshihiro Watanabe, and Haruyuki Nakano
    J. Chem. Phys. 124(4), 044101/1–9 (2006) DOI
  123. Relativistic Gaussian Basis Sets for Molecular Calculations: Fully Optimized Single-Family Exponent Basis Sets for H–Hg
    Yoshihiro Watanabe and Hiroshi Tatewaki
    J. Comput. Chem. 27(1), 48–52 (2006) DOI
  124. Correlation energies for He isoelectronic sequence with Z = 2–116 from four-component relativistic configuration interactions
    Yoshihiro Watanabe and Hiroshi Tatewaki
    J. Chem. Phys. 123(7), 074322/1–7 (2005) DOI
  125. 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, and Hiroshi Sekiya
    Chem. Phys. 316(1–3), 178–184 (2005) DOI
  126. A Microscopic Model for Helical Twisting Power by the Optical Isomers of an Octahedral Metal Complex
    Hisako Sato, Akihiko Yamagishi, Jun Yoshida, Haruyuki Nakano, and Naomi Hoshino
    Jpn. J. Appl. Phys. 44(6A), 4067–4072 (2005) DOI
  127. The π→π* excited states of long linear polyenes studied by the CASCI-MRMP method
    Yuki Kurashige, Haruyuki Nakano, Yoshihide Nakao, and Kimihiko Hirao
    Chem. Phys. Lett. 400(4–6), 425–429 (2004) DOI
  128. 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, and Hiroshi Imahori
    Organometallics 23(23), 5471–5480 (2004) DOI
  129. Gaussian-type function set without prolapse 1H through 83Bi for the Dirac–Fock–Roothaan equation
    Hiroshi Tatewaki and Yoshihiro Watanabe
    J. Chem. Phys. 121(10), 4528–4533 (2004) DOI
  130. Selective Catalytic Reduction of Nitric Oxide by Ammonia: The Activation Mechanism
    Yuka Kobayashi, Nobuo Tajima, Haruyuki Nakano, and Kimihiko Hirao
    J. Phys. Chem. B 108(33), 12264–12266 (2004) DOI
  131. The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions
    Yuki Kurashige, Haruyuki Nakano, and Kimihiko Hirao
    J. Phys. Chem. A 108(15), 3064–3067 (2004) DOI
  132. A non-orthogonal Kohn–Sham method using partially fixed molecular orbitals
    Kazushi Sorakubo, Takeshi Yanai, Kenichi Nakayama, Muneaki Kamiya, Haruyuki Nakano, and Kimihiko Hirao
    Theor. Chem. Acc. 110(5), 328–337 (2003) DOI
  133. Gaussian-type function set without prolapse for the Dirac–Fock–Roothaan Equation
    Hiroshi Tatewaki and Yoshihiro Watanabe
    J. Comput. Chem. 24(15), 1823–1828 (2003) DOI
  134. Maximum radius of convergence perturbation theory: test calculations on Be, Ne, H2 and HF
    Kotaro Yokoyama, Haruyuki Nakano, Kimihiko Hirao, and James P. Finley
    Theor. Chem. Acc. 110(3), 185–189 (2003) DOI
  135. 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, and Akihiko Yamagishi
    Langmuir 19(17), 7120–7126 (2003) DOI
  136. Multireference Perturbation Theory with Optimized Partitioning. II. Applications to Molecular Systems
    Henryk A. Witek, Haruyuki Nakano, and Kimihiko Hirao
    J. Comput. Chem. 24(12), 1390–1400 (2003) DOI
  137. Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects
    Henryk A. Witek, Haruyuki Nakano, and Kimihiko Hirao
    J. Chem. Phys. 118(18), 8197–8206 (2003) DOI

Review articles, Conference papers, and Books

  1. 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, and Haruyuki Nakano
    IOP Conf. Ser.: Mater. Sci. Eng. 1280, 012002/1–4 (2023) DOI
  2. A Statistical Mechanics Study of the Adsorption Sites of Alkali Ions in Prussian Blue
    Nirun Ruankaew, Norio Yoshida, Saree Phongphanphanee
    In: Nishiyama K., Yamaguchi T., Takamuku T., Yoshida N. (eds) Molecular Basics of Liquids and Liquid-Based Materials. Physical Chemistry in Action. Springer, Singapore. DOI
  3. Multiscale Solvation Theory for Nano- and Biomolecules
    Norio Yoshida, Hirofumi Sato
    In: Nishiyama K., Yamaguchi T., Takamuku T., Yoshida N. (eds) Molecular Basics of Liquids and Liquid-Based Materials. Physical Chemistry in Action. Springer, Singapore. DOI
  4. Recent Developments of Computational Methods for pKa Prediction Based on Electronic Structure Theory with Solvation Models
    Ryo Fujiki, Toru Matsui, Yasuteru Shigeta, Haruyuki Nakano, Norio Yoshida
    J 4 849–864 (2021) DOI
  5. Structure and Properties of Supercritical Water: Experimental and Theoretical Characterizations
    Norio Yoshida, Masaru Matsugami, Yuichi Harano, Keiko Nishikawa, Fumio Hirata
    J, 4 698-726 (2021) DOI
  6. 特集「理論･計算化学による生体分子の機能解明」”液体の積分方程式理論による生体分子機能解析手法”
    吉田紀生
    化学と工業, 74-8, 588-590 (2021)
  7. 溶液内分子の量子化学計算手法
    吉田紀生
    理論化学会誌フロンティア, 3 , 81-85 (2021)
  8. Influence of the Charge on the Thioflavin-T Fluorescence upon Biding to the β-Sheet Surface
    Sae Namioka, Norio Yoshida, Hiroyuki Konno, Koki Makabe
    PEPTIDE SCIENCE 2020, 15-16 (2021)
  9. 水チャネル蛋白質の動作機構に関する理論的研究
    Saree Phongphanphanee, 吉田紀生, 平田文男
    脳神経内科 Neurology 94(5), 615-627, (2021)
  10. Self-consistent treatment of solvation structure with electronic structure based on 3D-RISM theory
    Norio Yoshida
    Mochizuki, Tanaka, and Fukuzawa (Ed.) "Recent advances of the fragment molecular orbital method - Enhanced performance and applicability", Chapter 27, (Springer Science Japan, 2021) DOI
  11. Molecular recognition and self-organization in life phenomena studied by a statistical mechanics of molecular liquids, the RISM/3D-RISM theory
    Masatake Sugita, Itaru Onishi, Masayuki Irisa, Norio Yoshida, Fumio Hirata
    Molecules, 26, 271 (2021) DOI
  12. The Reference Interaction Site Model Integrated Calculator (RISMiCal) program package for nano- and biomaterials design
    N. Yoshida
    IOP Conference Series: Materials Science and Engineering, 773, 012062, 2020 DOI
  13. 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, and Haruyuki Nakano
    IOP Conf. Series: Materials Science and Engineering, 773, 012061 (2020) DOI
  14. A 3D-RISM study of water and potassium ion adsorption in Montmorillonite nanoclay
    N Ruankaew, A Kristinawati, N Yoshida, and S Phongphanphanee
    IOP Conference Series: Materials Science and Engineering, 773, 012060, 2020 DOI
  15. Solvated lithium ions in defective Prussian blue
    Nirun Ruankaew, Norio Yoshida, Saree Phongphanphanee
    IOP Conf. Series: Materials Science and Engineerging 526 012032 (2019) DOI
  16. Statistical Mechanical Integral Equation Approach to Reveal the Solvation Effect on Hydrolysis Free Energy of ATP and Its Analogue
    Norio Yoshida and Fumio Hirata
    "The Role of Water in ATP Hydrolysis Energy Transduction by Protein Machinery", edited by Makoto Suzuki (Springer Singapore, 2018), Chapter 5, pp. 69–85 DOI
  17. シトクロムc の多量体形成に関する理論的研究
    根木秀佳, 吉田紀生, 廣田俊, 東雅大
    J. Comput. Chem. Jan. 17(1), 8–13 (2018) DOI
  18. Role of Solvation in Drug Design as Revealed by the Statistical Mechanics Integral Equation Theory of Liquids
    Norio Yoshida
    J. Chem. Inf. Model. 57(11), 2646–2656 (2017) DOI
  19. 液体の統計力学理論による分子認識・会合過程に関する研究
    宮田竜彦, 吉田紀生
    「材料表面の親水・親油の評価と制御設計」監修 石井淑夫 (株式会社テクノシステム, 2016), 第8章 非平衡界面での諸現象 第10節
  20. Molecular Aspects of Solvation Investigated Using Statistical Mechanics
    Norio Yoshida and Katsura Nishiyama
    "Handbook of Computational Chemistry", edited by Jerzy Leszczynski (Springer Science, 2016), pp. 1–17 DOI
  21. Theory of Molecular Recognition and Structural Fluctuation of Biomolecules
    Fumio Hirata, Norio Yoshida, and Bongsoo Kim
    "Molecular Science of Fluctuations Toward Biological Functions", edited by Masahide Terazima, Mikio Kataoka, Ryuichi Ueoka, and Yuko Okamoto (Springer Japan, 2016), Chapter 8, pp. 163–181 DOI
  22. 続・生物工学基礎講座 バイオよもやま話「生体分子の溶媒和理論」
    吉田紀生
    生物工学会誌 第93巻第8号, 481–486, (2015)
  23. 「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
    （学術図書出版社，東京，2015）
  24. 液体の統計力学理論によるチャネルタンパクの透過現象解析
    吉田紀生
    膜 第39巻6号, 379–384, (2014)
  25. 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) DOI
  26. 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
  27. 飛翔する若手研究者「液体の積分方程式理論による生体分子の分子認識解析」
    吉田紀生
    化学と工業，Vol. 66 No.12, page 1004–1005, (2013)
  28. 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, and Hiroko Yamada
    J. Photochem. Photobiol. C 18, 50–70 (2014) DOI
  29. 「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
    （学術図書出版社，東京，2013）
  30. 生体分子と水：液体の積分方程式理論によるアプローチ
    吉田紀生
    アンサンブル，Vol. 15 No. 1, page 42–48, (2013) DOI
  31. 水と生体分子のハーモニー
    吉田紀生, 丸山豊, 清田泰臣, 平田文男, 今井隆志
    「巨大分子系の計算化学 超大型計算機時代の理論化学の新展開」日本化学会 編（化学同人, 2012）, 15章
  32. Efficient and Accurate Approximation to Relativistic Multireference Perturbation Theory
    Satoshi Suzuki, Ryo Ebisuzaki, Yukio Kawashima, Yoshihiro Watanabe, and Haruyuki Nakano
    Kyushu University Global-COE Program, Science for Future Molecular Systems 5, 41–43 (2012)
  33. 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, and Ryo Akiyama
    J. Phys. Soc. Jpn. 81, SA024/1–8 (2012) DOI
  34. 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
  35. New Sampling Scheme for Combined Quantum Mechanical and Molecular Mechanical Simulation
    Tetsuya Sakata, Yukio Kawashima, and Haruyuki Nakano
    Kyushu University Global-COE program, Science for Future Molecular Systems 3, 13–20 (2009)
  36. 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, and Naoki Yoshioka
    ICONE16: Proceeding of the 16th International Conference on Nuclear Engineering - 2008, Vol 1, pp. 559–563 DOI
  37. 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
  38. Recent advances in ab initio, density functional theory, and relativistic electronic structure theory
    Haruyuki Nakano, Takahito Nakajima, Takao Tsuneda, and 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 DOI
  39. 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
  40. PROPHET4R: Four-Component Relativistic Atomic and Molecular Program Suite
    Osamu Matsuoka and Yoshihiro Watanabe
    Recent Advances in Computational Chemistry Vol. 5, "RECENT ADVANCES IN RELATIVISTIC MOLECULAR THEORY", edited by K. Hirao and Y. Ishikawa (World Scientific, Singapore, 2004) pp. 247–255 DOI
  41. Recent Advances in Multireference-Based Perturbation Theory
    Haruyuki Nakano and Kimihiko Hirao
    Bull. Korean Chem. Soc. 24, 812–816 (2003) DOI
  42. 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, and 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 DOI

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