業績リスト
1.

波田雅彦

2022 年 10 月 11 日現在

Force in SCF Theories. MC SCF and Open-Shell RHF Theories,
H. Nakatsuji, T. Hayakawa, 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, Inorg. 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: Electronicmechanism 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 (101~0) 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-Hesstransformation 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 andapplications to molecules,
R. Fukuda, M. Hada, H. Nakatsuji, J. Chem. Phys, 118, 1027-1035 (2003).
DOI: https://doi.org/10.1063/1.1528934
13

68. Quantum-Chemical Calculations for Paramagnetic C NMR Chemical Shifts of Iron-Bound Cyanide Ions of2

3

Iron Porphyrins in Ground and Low-Lying Excited States Containing Ferric (dxy) (dxz,yz) and14(dxy) (dxz,yz) 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 andElectron-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 andsuper-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 <rSe−3> 4p, <rS−3> 3p, and <rO−3> 2p: How Do HOMO andLUMO 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 forMn(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 withelectron-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).
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).
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,
138

Ba, 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
molecules,
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 -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: 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: 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 theStereoselective Formation of Different M- and P- Helical Structures,
T. Kurahashi, M. Hada, and H. Fujii, Inorg. Chem, 53, 1070-1079 (2014).
DOI: 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: 10.1002/jcc.23556
121. Characterizing the variation in the proton-to-electron mass ratio via precise measurement of molecularvibrational transition frequencies,

M. Kajita, G. Gopakumar, M. Abe, M. Hada, J. Mol. Spectroscopy, 300, 99-107 (2014).
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: 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: 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: 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: 10.1039/c5sc04825g

130. 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: 10.1246/bcsj.20150393
131. 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: 10.1103/PhysRevA.93.042507
132. 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: 10.1039/C6CP01461E
133. 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: 10.1246/bcsj.20160077
134. 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
135. 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: 10.1039/C6SC04843A
136. 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: 10.1021/acs.organomet.7b00217
137. 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
138. 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: 10.1021/acs.jpcc.7b08302
139. 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: 10.1021/acs.jpcc.7b08446
140. 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: 10.1021/acs.jpcc.7b03533
141. 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: 10.1021/acs.jpcc.7b04589
142. 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: 10.1021/acs.jpca.7b09172
143. 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. masahiko, J. Comput. Chem. Jpn., 16(4), 81-82 (2017).
DOI: https://doi.org/10.2477/jccj.2017-0034
144. 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
145. 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146. 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: 10.1021/acs.jpcc.7b07721
147. 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: 10.1021/acs.jpca.7b08328
148. 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: 10.1021/acsphotonics.8b00422
149. 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: 10.1039/C7CP05247B
150. 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: 10.1021/acs.jpcc.8b05570
151. Extrapolation of Polymer Gap by Combining Cluster and Periodic Boundary Condition Calculations with
Hückel Theory,
Yutaka Imamura, Motomichi Tashiro; Michio Katouda; Masahiko Hada, Chem. Phys. Letters, 707, 44-48,(2018). DOI: 10.1016/j.cplett.2018.07.023
152. 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: 10.1103/PhysRevA.98.042511
153. Can large active-space CASSCF calculation make sense to the reaction analysis of iron complex? Abenchmark 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
154. Functionalization of Endohedral Metallofullerenes toward Improving Barrier Height for the Relaxation ofMagnetization 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
155. 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
156. 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: 10.1103/PhysRevMaterials.3.075403
157. 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
158. 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: 10.1039/C8DT03502D
159. 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:10.3390/atoms7020058
160. 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

161. 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: 10.1021/acs.organomet.9b00339
162. Computational Study on Search for Non-Fullerene Acceptors, Examination on Interface Geometry andInvestigation 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
163. Experimental and theoretical studies of the porphyrin ligand effect on the electronic structure and reactivity ofoxoiron(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
164. Molecular structure and basic spectroscopic properties of 3-selenocyanatoindole: An important referencecompound 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

165. 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
166. 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: 10.1088/1361-6455/ab5255.

167. Time-dependent DFT study of K-edge spectra for vanadium and titanium complexes: Effects of chloride
ligands on pre-edge feature
Yi, Jun; Nakatani, Naoki; Nomura, Kotohiro; Hada, Masahiko, Phys. Chem. Chem. Phys. 22, 674-682 (2020).
DOI: https://doi.org/10.1039/C9CP05891E
168. 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: 10.1246/bcsj.20190293

169. 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
170. Experimental and theoretical investigation of the role of bismuth in promoting the selective oxidation ofglycerol 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
171. 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: 10.1080/00268976.2020.1767814
172. 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
173. Transition-Metal Capping to Suppress Back-Donation to Enhance Donor Ability,
Masaichi Saito*, Jumpei Hamada, Shunsuke Furukawa, Masahiko Hada, Libor Dostál, and Aleš Růžička,
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. 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

176. 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
177. 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)
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. DOI: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: ElectronTransfer Coupled Bond Formation Mechanism.
Yuri Ishimizu, Zhifeng Ma, Masahiko Hada, Hiroshi Fujii, Inorganic Chemistry,

in press

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, in press.
DOI: http://doi.org/10.1002/aoc.6914