Publications

Since 2003

Journal papers

  1. Maximum radius of convergence perturbation theory: test calculations on Be, Ne, H2 and HF
    K. Yokoyama, H. Nakano, K. Hirao, and J. P. Finley
    Theor. Chem. Acc. 110, 185-189 (2003)
  2. Multireference perturbation theory with optimized partitioning. I. Theoretical and computational aspects
    H. A. Witek, H. Nakano, and K. Hirao
    J. Chem. Phys. 118, 8197-8206 (2003)
  3. Multireference Perturbation Theory with Optimized Partitioning. II. Applications to Molecular Systems
    H. A. Witek, H. Nakano, and K. Hirao
    J. Comput. Chem. 24, 1390-1400 (2003)
  4. A non-orthogonal Kohn-Sham method using partially fixed molecular orbitals
    K. Sorakubo, T. Yanai, K. Nakayama, M. Kamiya, H. Nakano, and K. Hirao
    Theor. Chem. Acc. 110, 328-337 (2003)
  5. 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
    H. Sato, A. Morita, K. Ono, H. Nakano, N. Wakabayashi, and A. Yamagishi
    Langmuir 19, 7120-7126 (2003)
  6. Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan Equation
    H. Tatewaki and Y. Watanabe
    J. Comput. Chem. 24, 1823-1828 (2003)
  7. The Most Stable Structure of SiC3 Studied by Multireference Perturbation Theory with General Multiconfiguration Self-Consistent Field Reference Functions
    Y. Kurashige, H. Nakano, and K. Hirao
    J. Phys. Chem. A 108, 3064-3067 (2004)
  8. Gaussian-type function set without prolapse 1H through 83Bi for the Dirac-Fock-Roothaan equation
    H. Tatewaki and Y. Watanabe
    J. Chem. Phys. 121, 4528-4533 (2004)
  9. Selective Catalytic Reduction of Nitric Oxide by Ammonia: The Activation Mechanism
    Y. Kobayashi, N. Tajima, H. Nakano, and K. Hirao
    J. Phys. Chem. B 108, 12264-12266 (2004)
  10. Diverse Structures and Remarkable Oxidizing Ability of Triarylbismuthane Oxides. Comparative Study on the Structure and Reactivity of a Series of Triarylpnictogen Oxides
    Y. Matano, H. Nomura, T. Hisanaga, H. Nakano, M. Shiro, and H. Imahori
    Organometallics 23, 5471-5480 (2004)
  11. The pi->pi* excited states of long linear polyenes studied by the CASCI-MRMP method
    Y. Kurashige, H. Nakano, Y. Nakao, and K. Hirao
    Chem. Phys. Lett. 400, 425-429 (2004)
  12. A Microscopic Model for Helical Twisting Power by the Optical Isomers of an Octahedral Metal Complex
    H. Sato, A. Yamagishi, J. Yoshida, H. Nakano, and N. Hoshino
    Jpn. J. Appl. Phys. 44, 4067-4072 (2005)
  13. Internal rotation of methyl group in 2- and 1-methylanthracene studied by electronic spectroscopy and DFT calculations
    M. Nakagaki, E. Nishi, K. Sakota, K. Nishi, H. Nakano, and H. Sekiya
    Chem. Phys. 316, 178-184 (2005)
  14. Correlation energies for He isoelectronic sequence with Z = 2-116 from four-component relativistic configuration interactions
    Y. Watanabe and H. Tatewaki
    J. Chem. Phys. 123, 074322 (2005)
  15. Relativistic Gaussian Basis Sets for Molecular Calculations: Fully Optimized Single-Family Exponent Basis Sets for H - Hg
    Y. Watanabe, H. Tatewaki, T. Koga, and O. Matsuoka
    J. Comput. Chem. 27, 48-52 (2006)
  16. Relativistic quasidegenerate perturbation theory with four-component general multiconfiguration reference functions
    M. Miyajima, Y. Watanabe, and H. Nakano
    J. Chem. Phys. 124, 044101/1-9 (2006)
  17. A study of the ground state of manganese dimer using quasidegenerate perturbation theory
    S. Yamamoto, H. Tatewaki, H. Moriyama, and H. Nakano
    J. Chem. Phys. 124, 124302/1-8 (2006)
  18. A model two-dimensional potential for internal rotation of 9-methylanthracene studied by electronic spectroscopy and DFT calculations
    M. Nakagaki, E. Nishi, K. Sakota, H. Nakano, and H. Sekiya
    Chem. Phys. 328, 190-196 (2006)
  19. Electronic structure of the GdF molecule by frozen-core 4-component relativistic configuration interation calculations
    H. Tatewaki, Y. Watanabe, S. Yamamoto, and E. Miyoshi
    J. Chem. Phys. 125, 044309 (2006)
  20. Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation (II): 80Hg through 103Lr
    S. Yamamoto, H. Tatewaki, and Y. Watanabe
    J. Chem. Phys. 125, 054106 (2006)
  21. Synthesis of Hybrid Phosphorus-Containing Porphyrin
    Y. Matano, T. Nakabuchi, T. Miyajima, H. Imahori, and H. Nakano
    Org. Lett. 8, 5713-5716 (2006)
  22. Observation of a catalytic proton/hydrogen atom relay in microsolvated 7-azaindole-methanol cluster enhanced by a cooperative motion of the hydrogen-bonded network
    K. Sakota, Y. Komoto, M. Nakagaki, W. Ishikawa, and H. Sekiya
    Chem. Phys. Lett. 435, 1-4 (2007)
  23. Slow relaxation in heterogeneous Hamiltonian systems: Numerical study compared with Landau-Teller approximation
    Y. Watanabe and N. Fuchikami
    Physica A 378, 315-328 (2007)
  24. Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence
    Y. Watanabe, H. Nakano, and H. Tatewaki
    J. Chem. Phys. 126, 174105/1-8 (2007)
  25. Heavy mass effect on excited-state double-proton transfer in the 7-azaindole dimer by Cl substitution
    X. Zhang, Y. Komoto, K. Sakota, M. Nakagaki, H. Nakano, T. Shinmyozu, and H. Sekiya
    Chem. Phys. Lett. 441, 176-180 (2007)
  26. Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions
    R. Ebisuzaki, Y. Watanabe, and H. Nakano
    Chem. Phys. Lett. 442, 164-169 (2007)
  27. 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
    X. Zhang, Y. Komoto, K. Sakota, N. Masayuki, T. Shinmyozu, S. Nanbu, H. Nakano, and H. Sekiya
    Chem. Phys. Lett. 443, 194-198 (2007)
  28. Electronic Structures and Bonding of CeF: A Frozen-Core Four-Component Relativistic Configuration Interaction Study
    Y. Wasada-Tsutsui, Y. Watanabe, and H. Tatewaki
    J. Phys. Chem. A 111, 8877-8883 (2007)
  29. Synthesis and Aggregation Behavior of meso-Sulfinylporphyrins: Evaluation of S-Chirality Effects on the Self-Organization to S-Oxo-Tethered Cofacial Porphyrin Dimers
    Y. Matano, T. Shinokura, K. Matsumoto, H. Imahori, and H. Nakano
    Chem. Asian J. 2, 1417-1429 (2007)
  30. Monophosphaporphyrins: Oxidative pi-Extension at the Peripherally Fused Carbocycle of the Phosphaporphyrin Ring
    Y. Matano, M. Nakashima, T. Nakabuchi, H. Imahori, S. Fujishige, and H. Nakano
    Org. Lett. 10, 553-556 (2008)
  31. Electronic Structure of LaF+ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation Theory
    H. Moriyama, Y. Watanabe, H. Nakano, and H. Tatewaki
    J. Phys. Chem. A 112, 2683-2692 (2008)
  32. Electronic structure of CeF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory
    H. Tatewaki, S. Yamamoto, Y. Watanabe, and H. Nakano
    J. Chem. Phys. 128, 214901/1-8 (2008)
  33. Redox-Coupled Complexation of 23-Phospha-21-thiaporphyrin with Group 10 Metals: A Convenient Access to Stable Core-Modified Isophlorin-Metal Complexes
    Y. Matano, T. Nakabuchi, S. Fujishige, H. Nakano, and H. Imahori
    J. Am. Chem. Soc. 130, 16446-16447 (2008)
  34. Electronic Structures of Lanthanide Monofluorides in the Ground State: Frozen-Core Dirac-Fock-Roothaan Calculations
    Y. Wasada-Tsutsui, Y. Watanabe, and H. Tatewaki
    Int. J. Quantum Chem. 109, 1874-1885 (2009)
  35. Molecular spinors suitable for four-component relativistic correlation calculations: studies of LaF+ and LaF using multiconfigurational quasi-degenerate perturbation theory
    H. Moriyama, H. Tatewaki, Y. Watanabe, and H. Nakano
    Int. J. Quantum Chem. 109, 1898-1904 (2009)
  36. Low-Lying excited states of 7-aminocoumarin derivatives: A theoretical study
    T. Sakata, Y. Kawashima, and H. Nakano
    Int. J. Quantum Chem. 109, 1940-1949 (2009)
  37. Electron affinity of lead: An ab initio four-component relativistic study
    H. Tatewaki, S. Yamamoto, H. Moriyama, and Y. Watanabe
    Chem. Phys. Lett. 470, 158-161 (2009)
  38. Valence-bond description of chemical reactions on Born-Oppenheimer molecular dynamics trajectories
    N. Noguchi and H. Nakano
    J. Chem. Phys. 130, 154309/1-11 (2009)
  39. Synthesis and Reactions of Phosphaporphyrins: Reconstruction of π-Skeleton Triggered by Oxygenation of a Core Phosphorus Atom
    T. Nakabuchi, M. Nakashima, S. Fujishige, H. Nakano, Y. Matano, and H. Imahori
    J. Org. Chem. 75, 375-389 (2010)
  40. Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence II: point nuclear charge model
    Y. Watanabe, H. Nakano, and H. Tatewaki
    J. Chem. Phys. 132(12), 124105/1-7 (2010)
  41. Electronic structure of LaO based on frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory
    H. Moriyama, Y. Watanabe, H. Nakano, S. Yamamoto, and H. Tatewaki
    J. Chem. Phys. 132(12), 124310/1-9 (2010)
  42. Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study
    T. Sakata, Y. Kawashima, and H. Nakano
    J. Phys. Chem. A 114, 12363-12368 (2010)
  43. Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study
    T. Sakata, Y. Kawashima, and H. Nakano
    J. Chem. Phys 134, 014501/1-11 (2011)
  44. Identification of geometrical isomers using vibrational circular dichroism spectroscopy: a series of mixed-ligand complexes of diamagnetic Co(III) ions
    H. Sato, H. Uno, and H. Nakano
    Dalton Trans. 40, 1332-1337 (2011)
  45. Parallel Implementation of the Four-Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions
    R. Ebisuzaki, Y. Watanabe, Y. Kawashima, and H. Nakano
    J. Chem. Theory Comput. 7(4), 998-1005 (2011)
  46. A combined quantum mechanical and molecular mechanical method using modified generalized hybrid orbitals: implementation for electronic excited states
    Y. Kawashima, H. Nakano, J. Jung, and S. Ten-no
    Phys. Chem. Chem. Phys. 13, 11731-11738 (2011)
  47. Necessity of including the negative energy space in four-component relativistic calculations for accurate solutions
    H. Tatewaki and Y. Watanabe
    Chem. Phys. 389(1-3), 58-63 (2011)
  48. Nickel(II) and Copper(II) Complexes of beta-Unsubstituted 5,15-Diazaporphyrins and Pyridazine-Fused Diazacorrinoids: Metal-Template Syntheses and Peripheral Functionalizations
    Y. Matano, T. Shibano, H. Nakano, and H. Imahori
    Chem. Eur. J. 18, 6208-6216 (2012)
  49. Application of efficient algorithm for solving six-dimensional molecular Ornstein-Zernike equation
    R. Ishizuka and N. Yoshida
    J. Chem. Phys. 136(11), 114106/1-6 (2012)
  50. 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, 1536-1543 (2012)
  51. 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)
  52. Retro-Diels-Alder Approach to the Synthesis of π-Expanded Azuliporphyrins and Their Porphyrinoid Aromaticity
    T. Okujima, T. Kikkawa, H. Nakano, H. Kubota, N. Fukugami, N. Ono, H. Yamada, and H. Uno
    Chem. Eur. J. 18(40), 12854-12863 (2012)
  53. Free Base and Metal Complexes of 5,15-Diaza-10,20-dimesitylporphyrins: Synthesis, Structures, Optical and Electrochemical Properties, and Aromaticities
    Y. Matano, T. Shibano, H. Nakano, Y. Kimura, and H. Imahori
    Inorg. Chem. 51, 12879-12890 (2012)
  54. 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, 69-73 (2013)
  55. Three-Dimensional Reference Interaction Site Model Self-Consistent Field Study of the 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)
  56. 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)
  57. 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)
  58. 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)
  59. 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)
  60. 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)
  61. 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, 97-104 (2014)
  62. Nonorthogonal molecular orbital method: Single-determinant theory
    Yoshihiro Watanabe and Osamu Matsuoka
    J. Chem. Phys. 140(20), 204111/1-8 (2014)
  63. 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)
  64. 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)
  65. Theoretical analysis of salt effect on intramolecular proton transfer reaction of glycine in aqueous NaCl solution
    Yukako Kasai, Norio Yoshida, and Haruyuki Nakano
    J. Mol. Liq. 200(Part A), 32-37 (2014)
  66. 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)
  67. 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)
  68. 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)
  69. Optical, Electrochemical, and Magnetic Properties of Pyrrole- and Thiophene-Bridged 5,15-Diazaporphyrin Dimers
    Satoshi Omomo, Hirohisa Maruyama, Ko Furukawa, Taniyuki Furuyama, Haruyuki Nakano, Nagao Kobayashi, and Yoshihiro Matano
    Chem. Eur. J. 21 (5), 2003–2010 (2015)
  70. 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)
  71. 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)
  72. 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)
  73. 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)
  74. 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)
  75. 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)
  76. 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, 147–158 (2016)
  77. 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)
  78. 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)
  79. 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), 344005/1-8 (2016)
  80. 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), 816-21 (2017)
  81. 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)
  82. 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)
  83. 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)
  84. 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)
  85. 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)
  86. 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)
  87. 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)
  88. 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)
  89. 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)
  90. 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)
  91. 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)
  92. 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)
  93. 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)

Review articles, Conference papers, and Books

  1. UTChem - A Program for ab initio Quantum Chemistry
    T. Yanai, H. Nakano, T. Nakajima, T. Tsuneda, S. Hirata, Y. Kawashima, Y. Nakao, M. Kamiya, H. Sekino, and K. 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
  2. Recent Advances in Multireference-Based Perturbation Theory
    H. Nakano and K. Hirao
    Bull. Korean Chem. Soc. 24, 812-816 (2003)
  3. 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
  4. PROPHET4R: Four-Component Relativistic Atomic and Molecular Program Suite
    O. Matsuoka and Y. 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
  5. Recent advances in ab initio, density functional theory, and relativistic electronic structure theory
    H. Nakano, T. Nakajima, T. Tsuneda, and K. 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
  6. Multireference Perturbation Theory with Four-Component General Multiconfigurational Reference Functions
    H. 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
  7. Study on Chemical Reactivity Control of Liquid Sodium - Development of Nano-Fluid and its Property, and Applicability to FBR Plant
    J. Saito, K. Ara, K. Sugiyama, H. Kitagawa, H. Nakano, K. Ogata, N. Yoshioka
    ICONE16: Proceeding of the 16th International Conference on Nuclear Engineering - 2008, Vol 1, pp. 559-563
  8. New Sampling Scheme for Combined Quantum Mechanical and Molecular Mechanical Simulation
    T. Sakata, Y. Kawashima, and H. Nakano
    Kyushu University Global-COE program, Science for Future Molecular Systems 3, 13-20 (2009)
  9. 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
  10. Efficient and Accurate Approximation to Relativistic Multireference Perturbation Theory
    S. Suzuki, R. Ebisuzaki, Y. Kawashima, Y. Watanabe, and H. Nakano
    Kyushu University Global-COE Program, Science for Future Molecular Systems 5, 41-43 (2012)
  11. 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
  12. Solvent Effect on the Fluorescence Spectra of Coumarin 120 in Water: A Combined Quantum Mechanical and Molecular Mechanical Study
    Y. Kawashima, S. Yamamoto, T. Sakata, H. Nakano, K. Nishiyama, and R. Akiyama
    J. Phys. Soc. Jpn. 81, SA024/1-8 (2012)
  13. 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, page 42-48, (2013)
  14. 「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)
  15. Synthesis and photoreactivity of alpha-diketone-type precursors of acenes and their use in organic-device fabrication
    M. Suzuki, T. Aotake, Y. Yamaguchi, N. Noguchi, H. Nakano, K.-I. Nakayama, and H. Yamada
    J. Photochem. Photobiol. C 18, 50-70 (2014)
  16. 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, page 1004-1005, (2013)
  17. 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)
  18. 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
  19. 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, 39, 379-384, (2014)
  20. 「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)
  21. 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, Vol. 8, 481-486, (2015)
  22. 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
  23. 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
  24. 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
  25. 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)
  26. 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)
  27. 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

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