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研究業績

京都大学＋東京都立大学における原著論文

  1. "Force in SCF Theories. MC SCF and Open-Shell RHF Theories"
    H. Nakatsuji, T. Hayakawa, M. Hada,
    Chem. Phys. Letters, 80(1), 94-100 (1981). DOI: https://doi.org/10.1016/0009-2614(81)80065-6

  2. "Force in SCF Theories. Test of New Method"
    H. Nakatsuji, K. Kanda, M. Hada, T. Yonezawa,
    J. Chem. Phys, 77(6), 3109-3122 (1982). DOI: https://doi.org/10.1063/1.444234

  3. "Force in SCF Theories. Combination with the Effective-Core Potential Method"
    H. Nakatsuji, M. Hada, T. Yonezawa,
    Chem.Phys.Letters,95(6), 573-578 (1983). DOI: https://doi.org/10.1016/0009-2614(83)80358-3

  4. "Force in SCF Theories. First and Second Derivatives of the Potential Energy Hypersurface of Chemical Reaction Systems"
    H. Nakatsuji, M. Hada, K. Kanda, T. Yonezawa,
    Intern. J. Quantum Chem, XXIII, 387-397 (1983). DOI: https://doi.org/10.1002/qua.560230207

  5. "Reply to Commemt on 'Force in SCF Theories"
    H. Nakatsuji, K. Kanda, M. Hada, T. Yonezawa,
    J. Chem. Phys, 79(5), 2493-2495 (1983). DOI: 10.1063/1.446090

  6. "Interaction of the Hydrogen Molecule with the Palladium Atom. A Force Theoretic Study"
    H. Nakatsuji , M. Hada,
    Croatica Chem. Acta, 57(6), 1371-1386 (1984).

  7. "Interaction of a Hydrogen Molecule with Palladium"
    H. Nakatsuji , M. Hada,
    J. Am. Chem. Soc, 107(26), 8264-8266 (1985). DOI: https://doi.org/10.1016/0021-9517(71)90193-X

  8. "Theoretical Study on the Catalytic Activity of Palladium for the Hydrogenation of Acetylene"
    H. Nakatsuji, M. Hada, T. Yonezawa,
    Surf. Sci, 185, 319-342 (1987). DOI: https://doi.org/10.1016/S0039-6028(87)80629-5

  9. "Theoretical Study on the Chemisorption of a Hydrogen Molecule on Palladium"
    H. Nakatsuji, M. Hada, T. Yonezawa,
    J. Am. Chem. Soc, 109(7), 1902-1912 (1987). DOI: 10.1021/ja00241a003

  10. "Frozen Core and Virtual Orbitals in the MCSCF Theory"
    M. Hada, H. Yokono, H. Nakatsuji
    Chem. Phys. Letters, 141(4), 339-345 (1987). DOI: https://doi.org/10.1016/0009-2614(87)85035-2

  11. "Ab Initio MO Study of the Reaction of Pentacoordinate Allylsilicates with Aldehydes"
    M. Kira, K. Sato, H. Sakurai, M. Hada, M. Izawa, J. Ushio,
    Chem. Letters, 387-390 (1991).DOI: https://doi.org/10.1246/cl.1991.387

  12. "Ab Initio MO Calculations of Model Molecules for Ribozyme Reaction Including an Mg2+ Ion"
    Y. Mizukami, H. Nakatsuji, M. Hada, M. Sasaki, N. Sugimoto,
    Chem. Letters, 2119-2122 (1991). DOI: https://doi.org/10.1246/cl.1991.2119

  13. "Electronic Structures of Dative Metal-Metal Bonds: Ab Initio Molecular Orbital Calculations of (OC)5Os-M(CO)5 (M = W, Cr) in Comparison with (OC)5M-M(CO)5 (M = Re, Mn)"
    H. Nakatsuji, M. Hada, A. Kawashima,
    Chem, 31(10), 1740-1744 (1992). DOI: 10.1021/ic00036a004

  14. "Does the Schrock-Type Metal-Silylene Complex Exist?"
    H. Nakatsuji, M. Hada, K. Kondo,
    Chem. Phys. Letters, 196(5), 404-409 (1992). DOI: https://doi.org/10.1016/0009-2614(92)85711-I

  15. "Theoretical study on the methane activation reactions by Pt, Pt+, and Pt? atoms"
    M. Hada, H. Nakatsuji, H. Nakai, S. Gyobu, S. Miki,
    J. Mol. Struct. (THEOCHEM), 281, 207-212 (1993). DOI: https://doi.org/10.1016/0166-1280(93)87076-P

  16. "High Coordinate Germanium and Tin Complexes in the Allylation Reactions of Aldehydes"
    M. Hada, H. Nakatsuji, J. Ushio, M. Izawa,
    H. Yokono, Organometallics, 12(9), 3398-3404 (1993). DOI: 10.1021/om00033a008

  17. "Theoretical Study on the Molecular and Dissociative Adsorptions of H2 on a ZrO2 Surface"
    H. Nakatsuji, M. Hada, H. Ogawa, K. Nagata, K. Domen,
    J. Phys. Chem, 98(46), 11840-11845 (1994).

  18. "Theoretical Study on the Reaction Mechanism and Regioselectivity of Silastannation of Acetylenes with a Palladium Catalyst"
    M. Hada, Y. Tanaka, M. Ito, M. Murakami, H. Amii,
    Y. Ito, H. Nakatsuji, J. Am. Chem. Soc, 116(19), 8754-8765 (1994).

  19. "Theoretical Study on the Ground and Excited States of the Chromate Anion CrO42-"
    S. Jitsuhiro, H. Nakai, M. Hada, H. Nakatsuji,
    J. Chem. Phys, 101(2), 1029-1036 (1994). DOI: https://doi.org/10.1063/1.467801

  20. "Spin-Orbit Effect on the Magnetic Shielding Constant using the ab-initio UHF Method"
    H. Nakatsuji, H. Takashima, M. Hada,
    Chem. Phys. Lett, 233(1-3), 95-101 (1995).

  21. "Spin-orbit Effect on the Magnetic Shielding Constant using the ab initio UHF Method. Gallium and Indium Tetrahalides"
    H. Takashima, M. Hada, H. Nakatsuji,
    Chem. Phys. Lett, 235(1,2), 13-16 (1995). DOI: https://doi.org/10.1016/0009-2614(94)01409-O

  22. "Theoretical Study on Metal NMR Chemical Shifts. Arsenic and Antimony Compounds"
    H. Takashima, M. Hada, and H. Nakatsuji,
    J. Phys. Chem, 99(20), 7951-7957 (1995). DOI: 10.1021/j100020a017

  23. "Theoretical Study of the Transition Energies of the Visible Absorption Spectra of [RhCl6] and [RhCl5(H2O)]2- Complexes in Aqueous Solution"
    K. Endo, M. Saikawa, M. Sugimoto, M. Hada, H. Nakatsuji,
    Bull. Chem. Soc. Jpn, 68, 1601-1605 (1995). DOI: https://doi.org/10.1246/bcsj.68.1601

  24. "Theoretical Study on the Chemisorption and the Surface Reaction of HCOOH on a MgO(001) Surface"
    H. Nakatsuji, M. Yoshimoto, M. Hada, K. Domen,
    C. Hirose, Surf. Sci, 336, 232-244 (1995). DOI: https://doi.org/10.1016/0039-6028(95)00484-X

  25. "Spin-Orbit Effect on the Magnetic Shielding Constant using the ab-initio UHF method: Silicon Tetrahalides"
    H. Nakatsuji, T. Nakajima, M. Hada, H. Takashima, and S. Tanaka,
    Chem. Phys. Letters, 247, 418-424 (1995). DOI: https://doi.org/10.1016/S0009-2614(95)01266-4

  26. "Theoretical Study on the Electronic Spectrum of TcO4-"
    J. Hasegawa, K. Toyota, M. Hada, H. Nakai, H. Nakatsuji,
    Theoret. Chim. Acta, 92, 351-359 (1995). DOI: https://doi.org/10.1007/BF01114849

  27. "Basis Set Dependence of Magnetic Shielding Constant Calculated by the Hartree-Fock / Finite Perturbation Method"
    T. Higashioji, M. Hada, M. Sugimoto, H. Nakatsuji,
    Chem. Phys, 203, 159-175 (1996). DOI: https://doi.org/10.1016/0301-0104(95)00398-3

  28. "Topology of Density Difference and Force Analysis. I. Homopolar Bond Formation"
    S. J. Zheng, M. Hada, H. Nakatsuji,
    Theoret. Chim. Acta, 93, 67-78 (1996). DOI: https://doi.org/10.1007/BF01113548

  29. "Theoretical Study on the Excitation Spectrum and the Photofragmentation Reaction of Ni(CO)4"
    M. Hada, Y. Imai, M. Hidaka, H. Nakatsuji,
    J. Chem. Phys, 103(16), 6993-6998 (1995). DOI: https://doi.org/10.1063/1.470325

  30. "Excited and Ionized States of Free Base Porphin Studied by the Symmetry Adapted Cluster- Configuration Interaction (SAC-CI) Method"
    H. Nakatsuji, J. Hasegawa, M. Hada,
    J. Chem. Phys, 104(6), 2321-2329 (1996).DOI: https://doi.org/10.1063/1.470927

  31. "Ground and Excited States of Mg Porphin Studied by the SAC/SAC-CI Method"
    J. Hasegawa, M. Hada, M. Nonoguchi, H. Nakatsuji,
    Chem. Phys. Letters, 250, 159-164(1996). DOI: https://doi.org/10.1016/0009-2614(95)01406-3

  32. "Ground and Excited States of Oxyheme: SAC/SAC-CI Study"
    H. Nakatsuji, J. Hasegawa, H. Ueda, M. Hada,
    Chem. Phys. Letters, 250, 379-386 (1996). DOI: https://doi.org/10.1016/0009-2614(96)00033-4

  33. "Spin-Orbit Effect on the Magnetic Shielding Constant Using the Ab Initio UHF Method: Electronic mechanism in the Aluminium Compounds, AlX4- (X = H, F, Cl, Br, and I)"
    H. Nakatsuji, M. Hada, T. Tejima, T. Nakajima, M. Sugimoto,
    Chem. Phys. Letters, 249, 284-289 (1996).

  34. "Theoretical Study on Metal NMR Chemical Shifts. Electronic Mechanism of Xe Chemical Shift"
    S. Tanaka, M. Sugimoto, H. Takashima, M. Hada, H. Nakatsuji,
    Bull. Chem. Soc. Japan, 69, 953-959 (1996). DOI: https://doi.org/10.1016/0009-2614(90)85471-N

  35. "Cluster Quantum-Chemical MINDO/3 Study of the Nature of Hydroxyl Groups on a Calcium Oxide Surface"
    N. U. Zhanpeizov, H. Nakatsuji, M. Hada,
    J. Mol. Catalysis A, 112, 63-69 (1996). DOI: https://doi.org/10.1016/1381-1169(96)00132-X

  36. "CO and NO Adsorption on Cupper-Containing Zeolite. Ab Initio Study"
    N. U. Zhanpeizov, H. Nakatsuji, M. Hada, H. Nakai,
    M. Anpo, Catalysis Letters, 42, 173-176 (1996). DOI: https://doi.org/10.1007/BF00810684

  37. "Relativistic study of nuclear magnetic shielding constants: hydrogen halides"
    C. C. Ballard, M. Hada, H. Kaneko, H. Nakatsuji,
    Chem. Phys. Letters, 254, 170-178 (1996). DOI: https://doi.org/10.1016/0009-2614(96)00266-7

  38. "Relativistic Study on Nuclear Magnetic Shielding Constants: Mercury Dihalides"
    H. Nakatsuji, M. Hada, H. Kaneko, C. C. Ballard,
    Chem. Phys. Letters, 255, 195-202 (1996). DOI: https://doi.org/10.1016/0009-2614(96)00335-1

  39. "The Electronic Spectra of Ethylene"
    C. C. Ballard, M. Hada, H. Nakatsuji,
    Bull. Chem. Soc. Japan, 69, 1901-1906 (1996). DOI: https://doi.org/10.1246/bcsj.69.1901

  40. "Ground and Excited States of Carboxyheme: a SAC/SAC-CI　Study"
    N. Nakatsuji, Y. Tokita, J. Hasegawa, M Hada,
    Chem. Phys. Letters, 256, 220-228 (1996). DOI: https://doi.org/10.1016/0009-2614(96)00906-2

  41. "Spin-Orbit Effect on the Magnetic Shielding Constant Using Ab Initio UHF Method: Tin Tetrahalides"
    H. Kaneko, M. Hada, T. Nakajima, H. Nakatsuji,
    Chem. Phys. Letters, 261, 1-6 (1996). DOI:　https://doi.org/10.1016/0009-2614(96)00906-2

  42. "Relativistic Study of Nuclear Magnetic Shielding Constants: Tungsten hexahalides and Tungsten Tetraoxide"
    M. Hada, H. Kaneko, H. Nakatsuji,
    Chem. Phys. Letters, 261, 7-12 (1996).DOI:　https://doi.org/10.1016/0009-2614(96)00905-0

  43. "Theoretical Study of the Chemisorption and Surface Reaction of HCOOH on a ZnO (101^0) Surface"
    H. Nakatsuji, M. Yoshimoto, Y. Umemura, S. Takagi, M. Hada,
    J. Phys. Chem, 100(2), 694-700 (1996). DOI: 10.1021/jp9504581

  44. "Cluster Quantum-Chemical MINDO/3 Study of HCOOH Interactions with Nonpolar (101^0) Surface of ZnO"
    N. U. Zhanpeizov, H. Nakatsuji, M. Hada, M. Yoshimoto,
    J. Mol. Calalysis A: Chemical, 118, 69-77 (1997). DOI: https://doi.org/10.1016/S1381-1169(96)00382-2

  45. "Relativistic theory of the magnetic shielding constant:: a Dirac-Fock finite perturbation study"
    Y. Ishikawa, T. Nakajima, M. Hada, H. Nakatsuji,
    Chem. Phys. Letters, 283, 119-124 (1998). DOI: https://doi.org/10.1016/S0009-2614(97)01307-9

  46. "First-Principles Molecular Dynamics Study of CO Adsorption on the Si(001) Surface"
    Y. Imamura, N. Matsui, T. Morikawa, M. Hada, T. Kubo, M. Nishijima, H. Nakatsuji,
    Chem. Phys. Letters, 287, 131-136 (1998). DOI: https://doi.org/10.1016/S0009-2614(98)00151-1

  47. "Theoretical Study on the Decomposition of HCOOH on a ZnO (1010) Surface"
    M. Yoshimoto, S. Takagi, Y. Umemura, M. Hada, H. Nakatsuji,
    J. Cat, 173, 55-63 (1998). DOI: https://doi.org/10.1006/jcat.1997.1889

  48. "Self-Condensation Reaction of Lithium(Alkoxy)silylenoid: A Model Study by ab initio Calculation"
    Y. Tanaka, M. Hada, A. Kawachi, K. Tamao, H. Nakatsuji,
    Organometallics, 17(21) 4573-4577 (1998). DOI: 10.1021/om980567c

  49. "Theoretical Study of the Excited States of Chlorin, Bacteriochlorin, Pheophytin a, and Chlorophyll a by the SAC/SAC-CI Method"
    J, Hasegawa, Y. Ozeki, K. Ohkawa, M. Hada, H. Nakatsuji,
    J. Phys. Chem. B, 102(7), 1320-1326 (1998). DOI: 10.1021/jp972894o

  50. "Dirac-Fock Calculations of Magnetic Shielding Constants: Hydrogen Molecule and Hydrogen Halides"
    M. Hada, Y. Ishikawa, J. Nakatani, H. Nakatsuji,
    Chem. Phys. Letters, 310, 342-346 (1999). DOI: https://doi.org/10.1016/S0009-2614(99)00780-0

  51. "Theoretical Study on the Decomposition of HCOOH on a MgO(100) Surface"
    M. Lintuluoto, H. Nakatsuji, M. Hada, K. Kanai, Surface Sci, 429, 133-142 (1999).
    DOI: https://doi.org/10.1016/S0039-6028(99)00357-X

  52. "Dirac-Fock Calculations of the Magnetic Shielding Constants of Protons and Heavy Nuclei in XH2 (X = O, S, Se, and Te) -- A Comparison with Quasi-Relativistic calculations"
    M. Hada, R. Fukuda, H. Nakatsuji, Chem. Phys. Letters, 321, 452-458 (2000).
    DOI: https://doi.org/10.1016/S0009-2614(00)00375-4

  53. "Electronic Excitation and Ionization Spectra of Cyclopentadiene: Revisit by the Symmetry-Adapted Cluster-Configuration Interaction Method"
    J. Wan, M. Ehara, M. Hada, H. Nakatsuji, J. Phys. Chem, 113 (13), 5245-5252 (2000).
    DOI: 10.1063/1.1290004

  54. "Electronic Excitation Spectra of Furan and Pyrrole: Revisited by the Symmetry Adapted Cluster-Configuration Interaction method"
    J. Wan, M. Ehara, M. Hada, H. Nakatsuji, J. Phys. Chem, 113 (18), 7853-7866 (2000).

  55. "Excited States of Four Hemes in c-type Cytochrome Subunit of Photosynthetic Reaction Center of Rhodopseudomonas viridis: SAC-CI Calculations"
    K. Ohkawa, M. Hada, H. Nakatsuji, J. Porphyrins and Phthalocyanines, 5(3), 256-266 (2001).
    DOI: 10.1002/jpp.311.abs

  56. "Electronic Excitation and Ionization Spectra of Azabenzenes: I Pyridine, Rivisited by the Symmetry-Adapted Cluster Configuration Interaction Method"
    J. Wan, M. Hada, M. Ehara, H. Nakatsuji,
    J. Chem. Phys, 114 (12), 5117-5123 (2001).

  57. "Relativistic Effects and the Halogen Dependencies in the 13C Chemical Shifts of CH(4-n)I(n), CH(4-n)Br(n), CCl(4-n)I(n), and CBr(4-n)I(n) (n=0-4)"
    S. Fukawa, M. Hada, R. Fukuda, S. Tanaka, H. Nakatsuji, J. Comp. Chem, 22(5), 528-536 (2001).
    DOI: 10.1002/1096-987X(20010415)22:53.0.CO;2-9

  58. "Quasi-Relativistic Study of 199Hg Nuclear Magnetic Shielding Constants of Dimethylmercury, Disilylmercury, and Digermylmercury"
    J. Wan, R. Fukuda, M. Hada, H. Nakatsuji,
    J. Phys. Chem. A, 105(1), 128-133 (2001).

  59. "Quasirelativistic Study of 125Te Nuclear Magnetic Shielding Constants and Chemical Shifts"
    M. Hada, J. Wan, R. Fukuda, H. Nakatsuji, J. Comp. Chem (special issue for P. von R. Schleyer), 22(13), 1502-1508 (2001).
    DOI: https://doi.org/10.1002/jcc.1103

  60. "Effect of Ion-Exchanged Alkali Metal Cations on the Photolysis of 2-Pentanone Induced within ZSM-5 Zeolite Cavities: A Study of ab initio Molecular Orbital Calculations"
    H. Yamashita, M. Nishimura, H. Bessho, S. Takada, T. Nakajima, M. Hada, H. Nakatsuji,
    M. Anpo, Res. Chem. Intermed, 27(1,2), 89-102 (2001). DOI: https://doi.org/10.1163/156856701745159

  61. "Electronic Excitation Spectra of Thiophene Studied by Symmetry- Adapted Cluster Configuration Interaction Method"
    J. Wan, M. Hada, M. Ehara, H. Nakatsuji, J. Chem. Phys, 114(2), 842-850 (2001).
    DOI: 10.1063/1.1332118

  62. "Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method"
    Y. Honda, M. Hada, M. Ehara, H. Nakatsuji, J. Downing, J. Michl, Chem. Phys. Lett, 355, 219-225 (2002).
    DOI: https://doi.org/10.1016/S0009-2614(02)00125-2

  63. "Ionized and excited states of ferrocene: Symmetry adapted　cluster-configuration- interaction study"
    K. Ishimura, M. Hada and H. Nakatsuji, J. Chem. Phys, 117, 6533-6537 (2002).
    DOI: https://doi.org/10.1063/1.1504709

  64. "Excited and Ionized States of p-Benzoquinone and its Anion Radical: SAC-CI Theoretical Study"
    Y. Honda, M. Hada, M. Ehara, H. Nakatsuji, J. Phys. Chem. A, 106, 3838-3849 (2002).
    DOI: 10.1021/jp013166a

  65. "Excited and ionized states of aniline: Symmetry adapted cluster configuration interaction theoretical study"
    Y. Honda, M. Hada, M. Ehara, H. Nakatsuji, J. Chem. Phys, 117, 2045-2052 (2002).
    DOI: https://doi.org/10.1063/1.1487827

  66. "Quasirelativistic theory for the magnetic shielding constant. I. Formulation of Douglas-Kroll-Hess transformation for the magnetic field and its application to atomic systems"
    R. Fukuda, M. Hada, H. Nakatsuji, J. Chem. Phys, 118, 1015-1026 (2003).
    DOI: https://doi.org/10.1063/1.1528933

  67. "Quasirelativistic theory for the magnetic shielding constant. II. Gauge-including atomic orbitals and applications to molecules"
    R. Fukuda, M. Hada, H. Nakatsuji, J. Chem. Phys, 118, 1027-1035 (2003).
    DOI: https://doi.org/10.1063/1.1528934

  68. "Quantum-Chemical Calculations for Paramagnetic 13C NMR Chemical Shifts of Iron-Bound Cyanide Ions of Iron Porphyrins in Ground and Low-Lying Excited States Containing Ferric (dxy)2(dxz,yz)3 and (dxy)1 (dxz,yz)4 Configurations"
    M. Hada, J. Am. Chem. Soc, 126(2), 486-487 (2004).
    DOI: 10.1021/ja038097n

  69. "Experimental Study and Ab Initio Molecular Orbital Calculation on the Photolysis of n-butyrophenone included within the Alkali Metal Cation-Exchange ZSM-5 Zeolite"
    H. Yamashita, S. Takada, M. Hada, H. Nakatsuji, M. Anpo, J. Photochem. Photobio. A: Chemistry, 160, 37-42 (2003).
    DOI: https://doi.org/10.1016/S1010-6030(03)00218-1

  70. "Nuclear Magnetic Shielding Constants of Halogens in X- and XO4-(X = F, Cl, Br, I) : Relativistic and Electron-Correlation Effects"
    H. Tanimura, M. Hada, J. Comp. Chem. Japan, 3(4), 153-158 (2004).
    DOI: https://doi.org/10.2477/jccj.3.153

  71. "Theoretical studies on magnetic circular dichroism by the finite perturbation method with relativistic corrections"
    Y. Honda, M. Hada, M. Ehara, H. Nakatsuji, J. Michl, J. Chem. Phys, 123, 164113(1-9) (2005).
    DOI: 10.1063/1.2080027

  72. "Relativistic configuration interaction and coupled cluster methods using four- component spinors: Magnetic shielding constants of HX and CH3X (X=F, Cl, Br, I)"
    M. Kato, M. Hada, R. Fukuda, H. Nakatsuji, Chem. Phys. Letters, 408, 150-156 (2005).
    DOI: https://doi.org/10.1016/j.cplett.2005.03.147

  73. "Orientational Effect of Aryl Group on 77Se NMR Chemical Shifts: Experimental and Theoretical Investigations"
    W. Nakanishi, S. Hayashi, D. Shimizu, M. Hada, Chemistry - A European Journal, 12, 3829-3846 (2006).
    DOI: https://doi.org/10.1002/chem.200500927

  74. "SAC and SAC-CI Calculations of Excitation and Circular Dichroism Spectra of Straight-Chain and Cyclic Dichalcogens"
    J. Seino, Y. Honda, M. Hada, H. Nakatsuji, J. Phys. Chem, 110(33), 10053-10062 (2006).
    DOI: 10.1021/jp0627271

  75. "Quantum Chemistry Literature Data Base II Bibliography of Ab Initio Calculations for 2005"
    N. Koga, T. Matsushita, K. Takano, K. Hashimoto, M. Hada,
    H. Hosoya, H. Matsuzawa, U. Nagashima, H. Wasada, S. Yamabe, J. Comp. Chem. Japan, 5(5), 231-655 (2006).

  76. "Calculations of Frequency-Dependent Molecular Magnetizabilities with Quasi- Relativistic Time-Dependent Generalized Unrestricted Hartree-Fock Method"
    T. Yoshizawa, M. Hada, J. Comp. Chem, 28(4), 740-747 (2007).
    DOI: https://doi.org/10.1002/jcc.20569

  77. "How 77Se NMR Chemical Shifts Originate from Pre-alpha, alpha, beta, and gamma Effects: Interpretation Based on Molecular Orbital Theory"
    W. Nakanishi, S. Hayashi, M. Hada, Chemistry A European J, 13, 5282- 5293 (2007).
    DOI: https://doi.org/10.1002/chem.200601792

  78. "Ground and Excited States of Singlet, Cation Doublet, and Anion Doublet States of o-Benzoquinone: A Theoretical Study"
    Y. Honda, M. Hada, M. Ehara, H. Nakatsuji, J. Phys. Chem. A, 111, 2634-2639 (2007).
    DOI: 10.1021/jp0686487

  79. "Applicability of the lowest-order two-electron Breit-Pauli relativistic correction in many-electron heavy and super-heavy elements"
    J. Seino, M. Hada, Chem. Phys. Letters, 442, 134-139 (2007).
    DOI: https://doi.org/10.1016/j.cplett.2007.05.044

  80. "Excitation and circular dichroism spectra of (-)‐(3aS, 7aS)‐2‐chalcogena‐trans‐hydrindans(Ch = S, Se, Te): SAC and SAC‐CI calculations"
    Y. Honda, A. Kurihara, M. Hada, H. Nakatsuji, J. Comp. Chem, 29, 612-621 (2008).
    DOI: https://doi.org/10.1002/jcc.20818

  81. "Effect of Tridentate Ligand on Structure, Electronic Structure, and Reactivity of Copper(I) Nitrite Complex: Role of Conserved Three-Histidines Ligand Environment of Type-2 Copper Site in Copper Containing Nitrite Reducatse"
    M. Kujime, C. Izumi, M. Tomura, M. Hada, H. Fujii, J.A.C.S, 130(19) 6088-6098 (2008).
    DOI: 10.1021/ja075575b

  82. "Evaluation of Electron Population Terms for 4p, 3p, and 2p: How Do HOMO and LUMO Shrink or Expand Depending on Nuclear Charges?"
    W. Nakanishi, S. Hayashi, K. Narahara, D. Yamaki, M. Hada, Chemistry A European J, 14, 7278-7284 (2008).
    DOI: https://doi.org/10.1002/chem.200800264

  83. "An ab initio study based on a finite nucleus model for isotope fractionation in the U(III)?U(IV) exchange reaction system"
    M. Abe, T. Suzuki, Y. Fujii, M. Hada, J. Chem. Phys, 128(14), 1443096(2008).
    DOI: https://doi.org/10.1063/1.2898541

  84. "Relativistic quantum-chemical calculations of magnetizabilities of noble gas atoms using the Douglas-Kroll-Hess method"
    T. Yoshizawa M. Hada, Chem. Phys. Letters, 458, 223-226 (2008).
    DOI: https://doi.org/10.1016/j.cplett.2008.04.068

  85. "Contributions from atomic p(Se), d(Se), and f(Se) Orbitals to Absolute Paramagnetic Shielding Tensors in Neutral and Charged SeHn and Some Oxides, Togather with the Effect of Methyl and Halogen Substitutions on sigma-p(Se)"
    W. Nakanishi, S. Hayashi, K. Narahara, M. Hada, Chemistry A European J, 14, 9647-9655 (2008).
    DOI: https://doi.org/10.1002/chem.200500927

  86. "Examination of accuracy of electron-electron Coulomb interactions in two- component relativistic methods"
    J. Seino, M. Hada, Chem. Phys. Letters, 461, 327-331 (2008).
    DOI: https://doi.org/10.1016/j.cplett.2008.07.009

  87. "An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations"
    M. Abe, T. Suzuki, Y. Fujii, M. Hada, K. Hirao, J. Chem. Phys, 129(16), 1643091 - 1643097 (2008).
    DOI: 10.1063/1.2992616

  88. "Natural Orbital Analysis of Difference Density Matrix of Cyanide Fe(III) Porphyrins"
    D. Yamaki, M. Suzuki, M. Hada, AIP Conf. Proc, 1046, 68-71 (2008).
    DOI: https://doi.org/10.1063/1.2997318

  89. "Relativistic and Electron-Correlation Effects on Magnetizabilities Investigated by the Douglas-Kroll-Hess Method and the Second-Order Moller-Plesset Perturbation Theory"
    T. Yoshizawa, M. Hada, J. Comp. Chem, 30(15), 2550-2566 (2009).
    DOI: https://doi.org/10.1002/jcc.21261

  90. "Critical Role of External Axial Ligands in Chirality Amplification of trans-Cyclo- hexane-1,2-diamine in Salen Complexes"
    T. Kurahashi, M. Hada, H. Fujii, J. Am. Chem. Soc, 131(34), 12394-12405 (2009).
    DOI: 10.1021/ja904635n

  91. "Dilithioplumbole: A Lead-Bearing Aromatic Cyclopentadienyl Analog"
    M. Saito, M. Sakaguchi, T. Tajima, K. Ishimura, S. Nagase, M. Hada, Science, 328, 339-342 (2010).
    DOI: 10.1126/science.1183648

  92. "Calculations and Electronic Analyses of 55Mn and 13C Nuclear Magnetic Shielding Constants for Mn(CO)5X (X = H, F, Cl, Br, I, and CH3) and M(CO)(NH3)3 (M = Cr2+, Fe2+, Cu+, and Zn2+)"
    H. Tanimura, A. Kitahori, C. Kuzuoka, Y. Honda, M. Hada, Bull. Chem. Soc. Japan, 83, 514-519 (2010).
    DOI: https://doi.org/10.1246/bcsj.20090344

  93. "Erratum:An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations"
    M. Abe, T. Suzuki, Y. Fujii, M. Hada, K. Hirao, J. Chem. Phys, 132, 119902 (2010).
    DOI: https://doi.org/10.1063/1.3357985

  94. "A Hybrid-Type Data Base: Quantum Chemistry Literature Data Base II- New Concept and New Methodology -"
    K. Takano, N. Koga, T. Matsushita, K. Hashimoto, H. Hosoya, H. Matsuzawa, U. Nagashima, T. Nishikawa, H. Wasada, S. Yamabe, M. Tachikawa, M. Hada, Bull. Chem. Soc. Japan, 83(5), 514-519 (2010).
    DOI: https://doi.org/10.1246/bcsj.20100042

  95. "Expectation values in two-component relativistic theories"
    J. Seino, W. Uesugi, M. Hada, J. Chem. Phys, 132(16), 164108(1-9) (2010).
    DOI: https://doi.org/10.1063/1.3397070

  96. "Magnetic shielding constants calculated by the infinite-order Douglas-Kroll-Hess method with electron-electron relativistic corrections"
    J. Seino M. Hada, J. Chem. Phys, 132(17), 174105(1-8) (2010).
    DOI: https://doi.org/10.1063/1.3413529

  97. "Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-methylbutyl) chalcogenides"
    Y. Honda, A. Kurihara, Y. Kenmochi, M. Hada, Molecules, 15, 2357-2373 (2010).
    DOI: 103390/molecules15042357

  98. "Relativistic calculations of ground and excited states of LiYb molecule for ultracold photo association spectroscopy studies"
    G. Gopakumar, M. Abe, B. P. Das, M. Hada, K. Hirao, J. Chem. Phys, 133(12), 124317 (2010).
    DOI: https://doi.org/10.1063/1.1578053

  99. "Unique properties and reactivity of high-valent manganese-oxo versus manganese-hydoro in the salen platform"
    T. Kurahashi, A. Kikuchi, Y. Shiro, M. Hada, H. Fujii, Inorg. Chem, 49(14), 6664-6672 (2010).
    DOI: https://10.1021/ic100673b

  100. "Ligand effect on uranium isotope fractionations caused by nuclear volume effects: an ab initio relativistic molecular orbital study"
    M. Abe, T. Suzuki, Y. Fujii, M. Hada, K. Hirao, J. Chem. Phys, 133, 044309 (2010).
    DOI: https://doi.org/10.1063/1.3463797

  101. "Ab initio study on vibrational dipole moments of XH+ molecular ions: X = 24Mg, 40Ca, 64Zn, 88Sr, 114Cd, 138Ba, 174Yb, and 202Hg"
    M. Abe, M. Kajita, M. Hada, Y. Moriwaki, J. Phys. B: At. Mol. Opt. Phys, 43, 245102-245112 (2010).
    DOI: 10.1016/j.cplett.2011.11.048

  102. "Nuclear Magnetic Shielding and Aromaticity of [18]Annulene and its Quasi-Mobius-Type Analogues"
    H. Tanimura, Y. Honda, K. Sugiura, M Hada, Bull. Chem. Soc. Japan, 84(8), 845-854 (2011).
    DOI: 10.1246/bcsj.20100257

  103. "An Equation-of-Motion Coupled-Cluster Method using Generalized Spin-Orbital Functions Including Spin-Orbit Interactions"
    T. Matsuoka, S. Someno, M Hada, J. Comp. Chem. Japan, 10 (1), 11-17 (2011).
    DOI: 10.2477/jccj.H2219

  104. "Estimated accuracies of pure XH+ ( X :even isotopes of group II atoms) vibrational transition frequencies: Toward the test of the variance in mp/me"
    M. Kajita, M. Abe, M. Hada, Y. Moriwaki, J. Phys. B: At. Mol. Opt. Phys, 44(2), 025402-025408 (2011).
    DOI:10.1088/0953-4075/44/2/025402

  105. "Relativistic Effect on 77Se NMR Chemical Shifts of Various Selenium Species in the Framework of Zeroth-Order Regular Approximation"
    W. Nakanishi, S. Hayashi, Y. Katsura, M. Hada, J. Phys. Chem. A, 115(31), 8721-8730 (2011).
    DOI: 10.1021/jp202278f

  106. "Elimination of the Stark shift from the vibrational transition frequency of optically trapped 174Yb6Li molecule"
    M. Kajita, G. Gopakumar, M. Abe, M. Hada, Phys. Rev A, 84(2), 022507-022512 (2011).
    DOI: 10.1103/PhysRevA.84.022507

  107. "Ab initio study of permanent electric dipole moment and radiative lifetimes of alkali-earth-Li molecules"
    G. Gopakumar, M. Abe, M. Kajita, M. Hada, Physical Review A, 84(6), 062514-062520 (2011).
    DOI: 10.1103/PhysRevA.84.062514

  108. "Magnetic-field effects in transitions of X Li molecules (X: even isotopes of group II atoms)"
    G. Gopakumar, M. Abe, M. Hada, M. Kajita, Phys. Rev A, 84(4), 045401 (2011).
    DOI: 10.1103/PhysRevA.84.045401

  109. "Ab initio study on potential energy curves of electronic ground and excited states of 40CaH+ molecule"
    M. Abe, Y. Moriwaki, M. Hada, M. Kajita, Chem. Phys. Letters, 521, 31-35 (2011).
    DOI: https://doi.org/10.1016/j.cplett.2011.11.048

  110. "Effect of the Axial Ligand on the Reactivity of the Oxoiron(IV) Porphyrin π-Cation Radical Complex: Higher Stabilization of the Product State Relative to the Reactant State"
    A. Takahashi, D. Yamaki, K. Ikemuma, T. Kurahashi, T. Ogura, M. Hada,
    H. Fujii, Inorg. Chem, 51(13), 7296-7305 (2012). DOI: org/doi/10.1021/ic3006597

  111. "Accuracy estimations of overtone vibrational transition frequencies of optically trapped 174Yb6Li molecules"
    M. Kajita, G. Gopakumar, M. Abe, M. Hada, Phys. Rev. A, 85(6), 062519 (2012).
    DOI: 10.1103/PhysRevA.85.062519

  112. "Nuclear Magnetic Sheilding and Aromaticity of [18]Annulene and Its Quasi-Mobius-Type Analogues"
    H. Tanimura, Y. Honda, K. Sugiura, M. Hada,
    Bull. Chem. Soc. Jpn, Additions and Corrections, 84(11), 1244-1244 (2012). DOI: 10.1246/bcsj.20120271

  113. "The Douglas-Kroll-Hess method based on vector-potential-including Foldy- Wouthuysen transformation: Application to NMR shielding tensor"
    T. Yoshizawa, M. Hada, Chem. Phys. Letters, 580, 145-151 (2013).
    DOI: https://doi.org/10.1016/j.cplett.2013.06.036

  114. "Sensitivity of vibrational spectroscopy of optically trapped SrLi and CaLi molecules to variations in mp/me"
    M. Kajita, G. Gopakumar, M. Abe, M. Hada, J. Phys. B: At. Mol. Opt. Phys, 46, 025001-025005 (2013).
    DOI: https://doi.org/10.1088/0953-4075/46/2/025001

  115. "Oxygen-Atom Transfer from Lodosylarene Adducts of a Manganese(IV) Salen Complex: Effect of Arenes and Anions on I(III) of the Coordinated Iodosylarene"
    C. Wang, T. Kurahashi, K. Inomata, M. Hada, H. Fujii, Inorg. Chem, 52(16), 9557-9566 (2013).
    DOI: http://dx.doi.org/10.1021/ic401270j

  116. "Synthesis, Structure, and Reactivity of Lewis-Base-Stabilized Plumbacyclopenta- dienylidenes"
    M. Saito, T. Akiba, M. Kaneko, T. Kawamura, M. Abe, M. Hada,
    M. Minoura, Chemistry A European Journal, 19, 16946 (2013). DOI: https://doi.org/10.1002/chem.201303672

  117. "Ab initio study of ground and excited states of 6Li40Ca and 6Li88Sr molecules"
    G. Gopakumar, M. Abe, M. Hada, M. Kajita, J. Chem. Phys, 138, 194307 (2013).
    DOI: 10.1063/1.4804622

  118. "Theoretical Study of Isotope Enrichment Caused by Nuclear Volume Effect"
    M. Abe, T. Suzuki, Y. Fujii, M. Hada, K. Hirao, J. Comp. Chem. Jpn, 13, 92-104 (2014).
    DOI: https://doi.org/10.2477/jccj.2013-0015

  119. "Di-μ-oxo Dimetal Core of MnIV and TiIV as a Linker Between Two Chiral Salen Complexes Leading to the Stereoselective Formation of Different M- and P- Helical Structures"
    T. Kurahashi, M. Hada, and H. Fujii, Inorg. Chem, 53, 1070-1079 (2014).
    DOI: https://doi.org/10.1021/ic402572h

  120. "Quantum-Chemical Analyses of Aromaticity, UV Spectra and NMR Chemical Shifts in Plumbacyclopentadienylidenes Stabilized by Lewis Bases"
    T. Kawamura, M. Abe, M. Saito, M. Hada, J. Comp. Chem, 35(11), 847-853 (2014).
    DOI: https://doi.org/10.1002/jcc.23556

  121. "Characterizing the variation in the proton-to-electron mass ratio via precise measurement of molecular vibrational transition frequencies"
    M. Kajita, G. Gopakumar, M. Abe, M. Hada, J. Mol. Spectroscopy, 300, 99-107 (2014).
    DOI: https://doi.org/10.1016/j.jms.2014.03.009

  122. "Test of mp/me changes using vibrational transitions in N2+"
    M. Kajita, G. Gopakumar, M. Abe, M. Hada, M. Keller, Phys. Rev. A, 89(3), 032509 (1-6) (2014).
    DOI: https://doi.org/10.1103/PhysRevA.89.032509

  123. "Dipole polarizability of alkali-metal (Na, K, Rb)-alkaline-earth-metal (Ca, Sr) polar molecules: Prospects for alignment"
    G. Gopakumar, M. Abe, M. Hada, M. Kajita, J. Chem. Phys, 140, 224303 (2014).
    DOI: http://dx.doi.org/10.1063/1.4881396

  124. "Diagonal Born-Oppenheimer Correction Based on Spin-Free Relativistic Hamiltonians"
    Y. Imafuku, M. Abe, M. W. Schmidt, M. Hada, J. Comp. Chem. Jpn, 13(4), 229-232 (2014).
    DOI: http://dx.doi.org/10.2477/jccj.2014-0007

  125. "Application of a Relativistic Coupled-Cluster Theory to the Effective Electric Field in YbF"
    M. Abe, G. Gopakumar, M. Hada, B. P. Das, H. Tatewaki, D. Mukherjee, Phys. Rev. A, 90, 022501-022504 (2014)
    DOI: http://dx.doi.org/10.1103/PhysRevA.90.022501

  126. "Ab Initio Study of Nuclear Volume Effects for Isotope Fractionations Using Two-Component Relativistic Methods"
    K. Nemoto, M. Abe, J. Seino, M. Hada, J. Compt. Chem, 36(11), 816-820 (2015).
    DOI: https://doi.org/10.1002/jcc.23858

  127. "Gauge-origin dependence of NMR shielding constants in the Douglas-Kroll-Hess method"
    T. Yoshizawa, M. Hada, Chemical Physics Letters, 618, 132-141 (2015).
    DOI: https://doi.org/10.1016/j.cplett.2014.10.066

  128. "Theoretical study of the infrared frequencies of crystalline methyl acetate under interstellar medium condition"
    Radhika Narayanan, K. Inomata, G. Gopakumar, B. Sivaraman, Y. Zempo, and Masahiko Hada, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 153, 415-421 (2016).
    DOI: https://doi.org/10.1016/j.saa.2015.08.049

  129. "The functional role of the structure of the dioxo-isobacteriochlorin in the catalytic site of cytochrome cd1 for the reduction of nitrite"
    H. Fujii, D. Yamaki, T. Ogurand, M. Hada, Chem. Science, 7, 2896-2906 (2016).
    DOI: https://doi.org/10.1039/c5sc04825g

  130. "Comprehensive Understanding of Structure-Controlling Factors of a Zinc Tetraphenylporphyrin Thin Film Using pMAIRS and GIXD Techniques"
    M. Hada, N. Shioya, T. Shimoaka, K. Eda, M. Hada,
    T. Hasegawa, Chemistry, European J. 22, 16539 - 16546 (2016)

  131. "The Origin of Relative Stability of Di-μ-oxo M-M Chiral Salen Complexes (M-M = Ti (IV)-Ti(IV), V(IV)-V(IV), Cr(IV)-Cr(IV) and Mn(IV)-Mn(IV)) : A Quantum-Chemical Analysis"
    Radhika Narayanan, A. Velloth, T. Kurahashi, H. Fujii, M. Hada,
    Bull. Chem. Soc. Jpn, 89, 447-454 (2016). DOI: https://doi.org/10.1246/bcsj.20150393

  132. "Relativistic coupled-cluster calculation of the electron-nucleus scalar-pseudoscalar interaction constant Ws in YbF"
    A. Sunaga, M. Abe, M. Hada, B. P. Das, Phys. Rev. A, 93, 042507 (2016).
    DOI: https://doi.org/10.1103/PhysRevA.93.042507

  133. "Design of spin-forbidden transitions for polypyridyl metal complexes by time-dependent density functional theory including spin-orbit interaction"
    S. Kanno, Y. Imamura, M. Hada, Phys. Chem. Chem. Phys, 18, 14466-14478, (2016).
    DOI: https://doi.org/10.1039/C6CP01461E

  134. "Correlating Magnetic Exchange in Dinuclear Bis(phenolate)-Bridged Complexes: A Computational Perspective"
    Velloth Archana, Y. Imamura, H. Sakiyama and M. Hada, B9, 657-665 (2016).
    DOI: https://doi.org/10.1246/bcsj.20160077

  135. "N3系色素の近赤外線光吸収の理論的設計:スピン禁制励起"
    S.kanno, Y.imamura, M.hada, J. Comput. Chem. Jpn, 15 (3), 77-78 (2016).
    DOI: https://doi.org/10.2477/jccj.2016-0031

  136. "Synthesis and Reactivity of a Ruthenocene-type Complex Bearing an Aromatic π-Ligand with the Heaviest Group 14 Element"
    M. Nakada, T. Kuwabara, S. Furukawa, M. Hada, M. Minoura, M. Saito,
    Chemical Science, 8, 2092-2097 (2017). DOI: https://doi.org/10.1039/C6SC04843A
  137. "Anisotropic Crystals Based on Main-group Coordination Polymer with Alignment of Rigid π-Frameworks"
    M. Saito, T. Akiba, S. Furukawa, M. Minoura, M. Hada, H. Y. Yoshikawa, Organometallics, 36 (14), 2487-2490 (2017).
    DOI: https://doi.org/10.1021/acs.organomet.7b00217

  138. "Analysis of large effective electric fields of weakly polar molecules for electron electric-dipole-moment searches"
    A. Sunaga, M. Abe, M. Hada, B. P. Das, Phys. Rev. A, 95, 012502 (2017).
    DOI: 10.1103/PhysRevA.95.012502

  139. "Quantum Chemical Study on Endohedral Heteronuclear Dimetallofullerene M1M2@Ih-C80 Toward Molecular Design"
    A. Velloth, Y. Imamura, T. Kodama, M. Hada, J. Phys. Chem. C, 121 (49), 27700-27708 (2017).
    DOI: https://doi.org/10.1021/acs.jpcc.7b08302

  140. "Automatic High-Throughput Screening Scheme for Organic Photovoltaics: Estimating the Orbital Energies of Polymers from Oligomers and Evaluating the Photovoltaic Characteristics"
    Y. Imamura, M. Tashiro, M. Katouda, M. Hada, J. Phys. Chem. C, 121 (51), 28275-28286 (2017).
    DOI: https://doi.org/10.1021/acs.jpcc.7b08446

  141. "Theoretical Insights into the Electronic Structures and Stability of Dimetallo- fullerenes M2@Ih-C80"
    A. Velloth, Y. Imamura, T. Kodama, M. Hada, J. Phys. Chem. C, 121 (33), 18169-18177 (2017).
    DOI: https://doi.org/10.1021/acs.jpcc.7b03533

  142. "Rotational Energy Barriers and Relaxation Times of the Organic Cation in Cubic Methylammonium Lead/Tin Halide Perovskites from First Principles"
    S. Kanno, Y. Imamura, A. Saeki, M. Hada, J. Phys. Chem. C, 121, 14051-14059 (2017).
    DOI: https://doi.org/10.1021/acs.jpcc.7b04589

  143. "Quantum Chemical Studies on Electron-Accepting Overcrowded Ethylene with a Polarizable Skeleton"
    T. Tada, T. Fukushima, M. Hada, Y. Majjima, J. Phys. Chem. A, 121(40), 7797-7806 (2017).
    DOI: https://doi.org/10.1021/acs.jpca.7b09172

  144. "4成分相対論における超微細結合定数の定式化に関する考察"
    A. Sunaga, M. Abe, M. Hada, J. Comput. Chem. Jpn., 16(4), 81-82 (2017).
    DOI: https://doi.org/10.2477/jccj.2017-0034

  145. "閉殻重原子系における外部静磁場によって誘起される電子スピン密度の解析"
    Y. Miyamoto, Y.koyama, M.hada, J. Comput. Chem. Jpn., 16(4), 91-92 (2017).
    DOI: https://doi.org/10.2477/jccj.2017-0031

  146. "Calculations of nuclear magnetic shielding constants based on the exact two-component relativistic method"
    T. Yoshizawa, M. Hada, J. Chem. Phys, 147, 15104 (2017).
    DOI: https://doi.org/10.1063/1.5001256 Selected as AIP Editors' Choice

  147. "Theoretical Study on Rotational Controllability of Organic Cations in Organic-Inorganic Hybrid Perovskites: Hydrogen Bonds and Halogen Substitution"
    S. Kanno, Y. Imamura, M. Hada, J. Phys. Chem. C, 121(47), 26188-26195 (2017).
    DOI: https://doi.org/10.1021/acs.jpcc.7b07721

  148. "Vanadium NMR Chemical Shifts of (Imido)vanadium(V) Dichloride Complexes with Imidazolin-2-iminato and Imidazolidin-2-iminato Ligands: Cooperation with Quantum-Chemical Calculations and Multiple Linear Regression Analyses"
    J. Yi, W. Yang, W. Sun, K. Nomura, M. Hada, J. Phys. Chem. A, 121(47), 9099-9105 (2017).
    DOI: https://doi.org/10.1021/acs.jpca.7b08328

  149. "Anomalous Dielectric Behavior of a Pb/Sn Perovskite: Effect of Trapped Charges on Complex Photoconductivity"
    K. Yamada, R. Nishikubo, H. Oga, Y. Ogomi, S. Hayase, S. Kanno, Y. Imamura, M. Hada, A. Saeki, ACS Photonics, 5(8), 3189-3197 (2018).
    DOI: https://doi.org/10.1021/acsphotonics.8b00422

  150. "Theoretical study on the size-dependence of ground-state proton transfer in phenol-ammonia cluster"
    T. Shimizu, K. Hashimoto, M. Hada, M. Miyazaki, M. Fuji, Phys. Chem. Chem. Phys, 20(5), 3265-3276 (2018).
    DOI: https://doi.org/10.1039/C7CP05247B

  151. "First-Principles Calculations of the Rotational Motion and Hydrogen Bond Capability of Large Organic Cations in Hybrid Perovskites"
    S. Kanno, Y. Imamura, M. Hada, J. Phys. Chem. C, 122(28), 15966-15972 (2018).
    DOI: https://doi.org/10.1021/acs.jpcc.8b05570

  152. "152. Extrapolation of Polymer Gap by Combining Cluster and Periodic Boundary Condition Calculations with Huckel Theory"
    Yutaka Imamura, Motomichi Tashiro; Michio Katouda; Masahiko Hada,
    Chem. Phys. Letters, 707, 44-48, (2018). DOI: https://doi.org/10.1016/j.cplett.2018.07.023

  153. "Enhancement factors of parity- and time-reversal-violating effects for monofluorides"
    A. Sunaga, V. S. Prasannaa, M. Abe, M. Hada, and B. P. Das, Phys. Rev. A, 98, 042511(1-6), (2018).
    DOI: https://doi.org/10.1103/PhysRevA.98.042511

  154. "Can large active-space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeO+"
    Naoki Nakatani and Masahiko Hada, J. Comp. Chem., 40(2), 414-420 (2018), (Memirual Fesrschrift for Keiji Morokuma)
    DOI: https://doi.org/10.1002/jcc.25640

  155. "Functionalization of Endohedral Metallofullerenes toward Improving Barrier Height for the Relaxation of Magnetization for Dy2@C80-X (X = CF3, C3N3Ph2)"
    A. Velloth, Y. Imamura, M. Hada, Inorganic Chemistry, 58, 1208-1215, (2019).
    DOI: 10.1021/acs.inorgchem.8b02652

  156. "Ultracold mercury-alkali-metal molecules for electron-electric-dipole-moment searches"
    A. Sunaga, V. S. Prasannaa, M. Abe, M. Hada, and B. P. Das, Phys. Rev. A 99(4), 040501(6pages) (2019)
    DOI: https://doi.org/10.1103/PhysRevA.99.040501

  157. "Alternative materials for perovskite solar cells from materials informatics"
    Shohei Kanno, Yutaka Imamura, and Masahiko Hada, Phys. Rev. Materials 3, 075403(1-8), (2019).
    DOI: https://doi.org/10.1103/PhysRevMaterials.3.075403

  158. "Substitution Effects on Olefin Epoxidation Catalyzed by Oxoiron(IV) Porphyrin p-Cation Radical　Complexes:A DFT study"
    Zhifeng Ma, Kasumi Ukaji, Naoki Nakatani, Hiroshi Fujii, and Masahiko Hada,
    J. Comp. Chem., 40(19), 1780-1788 (2019). DOI: http://dx.doi.org/10.1002/jcc.25831

  159. "Factors influencing the photoelectrochemical device performance sensitized by ruthenium polypyridyl dyes"
    Indra Purnama, Salmahaminati, Minori Abe, Masahiko Hada, Yuji Kubo,
    and Jacob Yan Mulyana, Dalton Trans., 48, 688-695 (2019). DOI: http://dx.doi.org/10.1039/C8DT03502D

  160. "The Role of Relativistic Many-Body Theory in Electron Electric Dipole Moment Searches Using Cold Molecules"
    V. S. Prasannaa, A. Sunaga, M. Abe, M. Hada, N. Shitara,
    A. Sakurai, B. P. Das, Atoms, 7, 58-58(20) (2019). DOI: http://dx.doi.org/10.3390/atoms7020058

  161. "Merits of heavy-heavy diatomic molecules for electron electric dipole-moment searches"
    A. Sunaga, M. Abe, M. Hada and B. P. Das, Phys. Rev. A, 99(6), 062506-(1-7) (2019).
    DOI:https://doi.org/10.1103/PhysRevA.99.062506

  162. "Inverted Sandwich Rh Complex Bearing a Plumbole Ligand and its Catalytic Activity"
    Masaichi Saito, Marisa Nakada, Takuya Kuwabara, Ryota Owada, Shunsuke, Furukawa, Radhika Narayanan,
    Minori Abe, Masahiko Hada, Ken Tanaka, and Yoshihiko Yamamoto, Organometallics, 38, 3099-3103 (2019). DOI: http://dx.doi.org/10.1021/acs.organomet.9b00339

  163. "Computational Study on Search for Non-Fullerene Acceptors, Examination on Interface Geometry and Investigation on Electron Transfer"
    Yutaka Imamura, Marina Suganuma, and Masahiko Hada, J. Phys. Chem. C, 123(29), 17678-17685 (2019).
    DOI:https://doi.org/10.1021/acs.jpcc.9b02933

  164. "Experimental and theoretical studies of the porphyrin ligand effect on the electronic structure and reactivity of oxoiron(iv) porphyrin π-cation-radical complexes"
    Yuri Ishimizu, Zhifeng Ma, Masahiko Hada, Hiroshi Fujii,
    J. Biological and Inorganic Chemistry, 24, 483-494 (2019). DOI:https://doi.org/10.1007/s00775-019-01664-3

  165. "Molecular structure and basic spectroscopic properties of 3-selenocyanatoindole: An important reference compound in organoselenium research"
    Atsuki Ikeda, Shahed Ranaa, Soichi Sato, Kazunori Hirabayashi, Masahiko Hada,
    Toshio Shimizu, and Ken-ichi Sugiura, Tetrahedron, 75, 130551(1-7), (2019). DOI:https://doi.org/10.1016/j.tet.2019.130551

  166. "13C- and 207Pb-NMR Chemical Shifts of Dirhodio- and Dilithioplumbole Complexes: A Quantum Chemical Assessment"
    Radhika Narayanan, Marisa Nakada, Minori Abe, Masaichi Saito, Masahiko Hada, Inorganic Chemistry, 58(21), 14708-14719 (2019).
    DOI:https://doi.org/10.1021/acs.inorgchem.9b02367

  167. "Relativistic Coupled-Cluster Study of Diatomic Metal--Alkali-metal Molecules for Electron Electric Dipole Moment Searches"
    Ayaki Sunaga, Minori Abe, Srinivasa Prasannaa, Takatoshi Aoki, Masahiko Hada,
    Journal of Physics B: Atomic, Molecular and Optical Physics, 53(1) 015102(20). (2019).
    DOI: https://doi.org/10.1088/1361-6455/ab5255.

  168. "Time-dependent DFT study of K-edge spectra for vanadium and titanium complexes: Effects of chloride ligands on pre-edge feature"
    Jun Yi, Naoki Nakatani, Kotohiro Nomura, Masahiko Hada, Phys. Chem. Chem. Phys. 22, 674-682 (2020).
    DOI: https://doi.org/10.1039/C9CP05891E

  169. "Effect of External Electric Fields on the Oxidation Reaction of Olefins by Fe(IV)OCl-Porphyrin Complexes"
    Z. Ma, H. Fujii, N. Nakatani, M. Hada, Bulletin of Chemical Society of Japan, 93(2), 187-192 (2020) .
    DOI: https://doi.org/10.1246/bcsj.20190293

  170. "Exploring the Relationship between Effective Mass, Transient Photoconductivity, and Photocatalytic Activity of SrxPb1-xBiO2Cl (x = 0-1) Oxyhalides"
    Hajime Suzuki, Shohei Kanno, Masahiko Hada, Ryu Abe, and Akinori Saeki,
    Chemistry of Materials, 32(10) 4166-4173 (2020). DOI: https://doi.org/10.1021/acs.chemmater.9b05366

  171. "Experimental and theoretical investigation of the role of bismuth in promoting the selective oxidation of glycerol over supported Pt-Bi catalyst under mild conditions"
    Feng, Shixiang; Yi, Jun; Miura, Hiroki; Nakatani, Naoki; Hada, Masahiko;
    Shishido, Tetsuya, ACS Catalysis, 10(11), 6071-6083 (2020). DOI:https://doi.org/10.1021/acscatal.0c00974

  172. "Accurate determination of the enhancement factor X for the nuclear Schiff moment in 205TlF molecule based on the four-component relativistic coupled-cluster theory"
    M. Abe, T. Tsutsui, J. Ekman, M. Hada, B. P. Das, Molecular Physics, 118(23), e1767814, (2020).
    DOI: https://doi.org/10.1080/00268976.2020.1767814

  173. "Transition-Metal Capping to Suppress Back-Donation to Enhance Donor Ability"
    Masaichi Saito, Jumpei Hamada, Shunsuke Furukawa, Masahiko Hada, Libor Dostal, and Ale? R??i?ka Organometallics, 39(23), 4191-4194 (2020), DOI: https://doi.org/10.1021/acs.organomet.0c00534

  174. "Surface‐enhanced Raman scattering of M2?pyrazine?M2 (M = Cu, Ag, Au): Analysis by natural perturbation orbitals and density functional theory functional dependence"
    Masaya Miyamoto and Masahiko Hada, Computational Chemistry, 41(17), 1628-1637 (2020)
    DOI: https://doi.org/10.1002/jcc.26205

  175. "マテリアルズ・インフォマティクスを用いたペロブスカイト太陽電池材料の探索"
    菅野翔平，今村穣，波田雅彦, 分離技術, 50, 1, 18-24 (2020)

  176. "Density Functional Study of Metal-to-Ligand Charge Transfer and Hole-Hopping in Ruthenium(II) Complexes with Alkyl-Substituted Bipyridine Ligands"
    Salmahaminati,; Abe, Minori; Purnama, Indra; Mulyana, Jacob; Hada, Masahiko,
    ACS Omega, 6 (1), 55?64, 2021. DOI:https://doi.org/10.1021/acsomega.0c01199

  177. "13C NMR chemical shifts in substituted benzenes: analysis using natural perturbation orbitals and substitution effects"
    Masaya Miyamoto and Masahiko Hada, Mol. Phys., 119(6), e1843722 (2021)
    DOI: https://doi.org/10.1080/00268976.2020.1843722

  178. "Meso-Substitution Activates Oxoiron(IV) Porphyrin π-Cation Radical Complex More Than Pyrrole- β-Substitution for Atom Transfer Reaction"
    Mami Fukui, Kanako Ueno, Masahiko Hada, Hiroshi Fujii
    Inorg. Chem., 60(5), 3207-3217 (2021). DOI: https://doi.org/10.1021/acs.inorgchem.0c03548

  179. "IR Intensities of CO Molecules Adsorbed on Atop and Low-coordinate Sites of Pd Nanoparticles: Analysis Using Natural Perturbation Orbitals"
    Masaya Miyamoto and Masahiko Hada, Bull. Chem. Soc. Japan, 94(6) 1789-1793 (2021).
    DOI: https://doi.org/10.1246/bcsj.20210073

  180. "Density Functional Study on Compounds to Accelerate Electron Capture Decay of 7Be"
    Akira Yoshida†, Minori Abe, and Masahiko Hada, J. Chem. Phys. A, 125(29), 6356-6361 (2021).
    DOI :https://doi.org/10.1021/acs.jpca.1c01491

  181. "Synthesis, Characterization, and Reactivity of Oxoiron(IV) Porphyrin π-Cation Radical Complexes bearing Cationic 2-N-Methylpyridinium Group"
    Yuna Suzuki, Masahiko Hada, and Hiroshi Fujii, Journal of Inorganic Biochemistry, 223, 111542 (2021).
    DOI: https://doi.org/10.1016/j.jinorgbio.2021.111542(10)

  182. "Insights into the Electronic Structure and Mechanism of Norcarane Hydroxylation by OxoMn(V) Porphyrin Complexes: A Density Functional Theory Study"
    Zhifeng Ma, Naoki Nakatani and Masahiko Hada, J. Comp. Chem., 42(26), 1920-1928 (2021).
    DOI: https://doi.org/10.1002/jcc.26715

  183. "Rate Limiting Step of Epoxidation Reaction of Oxoiron(IV) Porphyrin π-Cation Radical Complex: Electron Transfer Coupled Bond Formation Mechanism"
    Yuri Ishimizu, Zhifeng Ma, Masahiko Hada, Hiroshi Fujii, Inorganic Chemistry, 60(23), 17687-17698 (2021).
    DOI: https://doi.org/10.1021/acs.inorgchem.1c02287

  184. "Utilization of diamagnetic Zn(II) ion to boost the anisotropic nature of Ln(III) ion in heterodinuclear Zn(II)-Ln(III) SMMs"
    Soumalya Roy, Pooja Shukla, Raman Kumar, Subash Chandra Sahoo, Tapan K. Pal, Amit Rajpute, Julia Klak,
    Masahiko Hada, Kuduva R. Vignesh, Sourav Das, Applied Organometallic Chemistry, 36(12), (2022)
    DOI: http://doi.org/10.1002/aoc.6914

  185. "Theoretical study on the vapochromic Ni(II)-quinonoid complex: One-dimensional stacking structure-based color switchin"
    Kaito Nomiya, Naoki Nakatani, Naofumi Nakayama, Hitoshi Goto, Masayuki Nakagaki, Shigeyoshi Sakaki, Masaki Yoshida,
    Masako Kato, Masako Hada, J. Phys. Chem. A, 126)42), 7687-7694 (2022). DOI: http://doi.org/10.1021/acs.jpca.2c06079

  186. "Theoretical study of reaction mechanism for half-titanocene-catalyzed styrene polymerization, ethylene polymerization, and styrene-ethylene copolymerization: Roles of the neutral Ti(III) and the cationic Ti(IV) species"
    Yi, Jun; Nakatani, Naoki; Tomotsu, Norio; Nomura, Kotohiro; Hada, Masahiko, Organometallics, 40(6), 643-653 (2021).
    DOI: https://doi.org/10.1021/acs.organomet.0c00715