• Journal papers
  1. Segmented Contractions of Gaussian Basis Sets for Relativistic Molecular Calculations
     Yoshihiro Watanabe and Osamu Matsuoka
     Bull. Chem. Soc. Jpn. 68(7), 1915–1919 (1995) DOI
  2. All-electron Dirac–Fock–Roothaan calculations for the ThO molecule
     Yoshihiro Watanabe and Osamu Matsuoka
     J. Chem. Phys. 107(9), 3738–3739 (1997) DOI
  3. Dirac–Fock–Roothaan calculations using a relativistic reduced frozen-core approximation
     Yoshihiro Watanabe and Osamu Matsuoka
     J. Chem. Phys. 109(19), 8182–8187 (1998) DOI
  4. An atomic Dirac–Fock–Roothaan program
     Osamu Matsuoka and Yoshihiro Watanabe
     Comput. Phys. Commun. 139(2), 218–234 (2001) DOI
  5. Four-component relativistic configuration-interaction calculation using the reduced frozen-core approximation
     Yoshihiro Watanabe and Osamu Matsuoka
     J. Chem. Phys. 116(22), 9585–9590 (2002) DOI
  6. Evolution of water chemistry in natural acidic environments in Yangmingshan, Taiwan
     Yuka Ezoe, Cheng-Huang Lin, Masami Noto, Yoshihiro Watanabe, and Kazuhisa Yoshimura
     J. Environ. Monit. 4(4), 533–540 (2002) DOI
  7. Gaussian-Type Function Set without Prolapse for the Dirac–Fock–Roothaan Equation
     Hiroshi Tatewaki and Yoshihiro Watanabe
     J. Comput. Chem. 24(15), 1823–1828 (2003) DOI
  8. Gaussian-type function set without prolapse ₁H through ₈₃Bi for the Dirac–Fock–Roothaan equation
     Hiroshi Tatewaki and Yoshihiro Watanabe
     J. Chem. Phys. 121(10), 4528–4533 (2004) DOI
  9. Correlation energies for He isoelectronic sequence with Z = 2–116 from four-component relativistic configuration interactions
     Yoshihiro Watanabe and Hiroshi Tatewaki
     J. Chem. Phys. 123(7), 074322/1–7 (2005) DOI
  10. Relativistic Gaussian Basis Sets for Molecular Calculations: Fully Optimized Single-Family Exponent Basis Sets for H–Hg
      Yoshihiro Watanabe, Hiroshi Tatewaki, Toshikatsu Koga, and Osamu Matsuoka
      J. Comput. Chem. 27(1), 48–52 (2006) DOI
  11. Relativistic quasidegenerate perturbation theory with four-component general multiconfiguration reference functions
      Makoto Miyajima, Yoshihiro Watanabe, and Haruyuki Nakano
      J. Chem. Phys. 124(4), 044101/1–9 (2006) DOI
  12. Electronic structure of the GdF molecule by frozen-core four-component relativistic configuration interation calculations
      Hiroshi Tatewaki, Yoshihiro Watanabe, Shigeyoshi Yamamoto, and Eisaku Miyoshi
      J. Chem. Phys. 125(4), 044309/1–9 (2006) DOI
  13. Gaussian-type function set without prolapse for the Dirac–Fock–Roothaan equation (II): ₈₀Hg through ₁₀₃Lr
      Shigeyoshi Yamamoto, Hiroshi Tatewaki, and Yoshihiro Watanabe
      J. Chem. Phys. 125(5), 054106/1–5 (2006) DOI
  14. Slow relaxation in heterogeneous Hamiltonian systems: Numerical study compared with Landau–Teller approximation
      Yoshihiro Watanabe and Nobuko Fuchikami
      Physica A 378(2), 315–328 (2007) DOI
  15. Effect of removing the no-virtual-pair approximation on the correlation energy of the He isoelectronic sequence
      Yoshihiro Watanabe, Haruyuki Nakano, and Hiroshi Tatewaki
      J. Chem. Phys. 126(17), 174105/1–8 (2007) DOI
  16. Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions
      Ryo Ebisuzaki, Yoshihiro Watanabe, and Haruyuki Nakano
      Chem. Phys. Lett. 442(1–3), 164–169 (2007) DOI
  17. Electronic Structures and Bonding of CeF: A Frozen-Core Four-Component Relativistic Configuration Interaction Study
      Yuko Wasada-Tsutsui, Yoshihiro Watanabe, and Hiroshi Tatewaki
      J. Phys. Chem. A 111(36), 8877–8883 (2007) DOI
  18. Electronic Structure of LaF⁺ and LaF from Frozen-Core Four-Component Relativistic Multiconfigurational Quasidegenerate Perturbation Theory
      Hiroko Moriyama, Yoshihiro Watanabe, Haruyuki Nakano, and Hiroshi Tatewaki
      J. Phys. Chem. A 112(12), 2683–2692 (2008) DOI
  19. Electronic structure of CeF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory
      Hiroshi Tatewaki, Shigeyoshi Yamamoto, Yoshihiro Watanabe, and Haruyuki Nakano
      J. Chem. Phys. 128(21), 214901/1–8 (2008) DOI
  20. Electronic Structures of Lanthanide Monofluorides in the Ground State: Frozen-Core Dirac–Fock–Roothaan Calculations
      Yuko Wasada-Tsutsui, Yoshihiro Watanabe, and Hiroshi Tatewaki
      Int. J. Quantum Chem. 109(9), 1874–1885 (2009) DOI
  21. Molecular Spinors Suitable for Four-Component Relativistic Correlation Calculations: Studies of LaF⁺ and LaF Using Multiconfigurational Quasi-Degenerate Perturbation Theory
      Hiroko Moriyama, Hiroshi Tatewaki, Yoshihiro Watanabe, and Haruyuki Nakano
      Int. J. Quantum Chem. 109(9), 1898–1904 (2009) DOI
  22. Electron affinity of lead: An ab initio four–component relativistic study
      Hiroshi Tatewaki, Shigeyoshi Yamamoto, Hiroko Moriyama, and Yoshihiro Watanabe
      Chem. Phys. Lett. 470(4–6), 158–161 (2009) DOI
  23. Effect of removing the no-virtual pair approximation on the correlation energy of the He isoelectronic sequence. II. Point nuclear charge model
      Yoshihiro Watanabe, Haruyuki Nakano, and Hiroshi Tatewaki
      J. Chem. Phys. 132(12), 124105/1–7 (2010) DOI
  24. Electronic structure of LaO based on frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory
      Hiroko Moriyama, Yoshihiro Watanabe, Haruyuki Nakano, Shigeyoshi Yamamoto, and Hiroshi Tatewaki
      J. Chem. Phys. 132(12), 124310/1–9 (2010) DOI
  25. Parallel Implementation of the Four-Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions
      Ryo Ebisuzaki, Yoshihiro Watanabe, Yukio Kawashima, and Haruyuki Nakano
      J. Chem. Theory Comput. 7(4), 998–1005 (2011) DOI
  26. Necessity of including the negative energy space in four-component relativistic calculations for accurate solutions
      Hiroshi Tatewaki and Yoshihiro Watanabe
      Chem. Phys. 389(1–3), 58–63 (2011) DOI
  27. Nonorthogonal molecular orbital method: Single-determinant theory
      Yoshihiro Watanabe and Osamu Matsuoka
      J. Chem. Phys. 140(20), 204111/1–8 (2014) DOI
  28. Size-dependent adsorption sites in a Prussian blue nanoparticle: A 3D-RISM study
      Nirun Ruankaew, Norio Yoshida, Yoshihiro Watanabe, Haruyuki Nakano, and Saree Phongphanphanee
      Chem. Phys. Lett. 684, 117–125 (2017) DOI
  29. Three-Dimensional Reference Interaction Site Model Self-Consistent Field Study on the Coordination Structure and Excitation Spectra of Cu(II)–Water Complexes in Aqueous Solution
      Chen Yang, Yoshihiro Watanabe, Norio Yoshida, and Haruyuki Nakano
      J. Phys. Chem. A 123 (15), 3344–3354 (2019) DOI
  30. Implementation of state-averaged MCSCF method to RISM- and 3D-RISM-SCF schemes
      Daisuke Okamoto, Yoshihiro Watanabe, Norio Yoshida, and Haruyuki Nakano
      Chem. Phys. Lett. 730, 179–185 (2019) DOI
  31. Distinct ionic adsorption sites in defective Prussian blue: a 3D-RISM study
      Nirun Ruankaew, Norio Yoshida, Yoshihiro Watanabe, Akira Nakayama, Haruyuki Nakano, and Saree Phongphanphanee
      Phys. Chem. Chem. Phys. 21 (40), 22569–22576 (2019) DOI
  32. Relativistic two-electron repulsion operator formulas for the Douglas–Kroll method
      Nobuki Inoue, Yoshihiro Watanabe, and Haruyuki Nakano
      Chem. Phys. Lett. 762, 138158 (2021) DOI
  33. Solvent effects in four-component relativistic electronic structure theory based on the reference interaction-site model
      Kodai Kanemaru, Yoshihiro Watanabe, Norio Yoshida, and Haruyuki Nakano
      J. Comput. Chem., 44(1), 5–14 (2022) DOI
  34. Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory
      Nobuki Inoue, Yoshihiro Watanabe, and Haruyuki Nakano
      J. Chem. Phys. 159(5), 054105/1–19 (2023) DOI
  35. Generalized Foldy–Wouthuysen transformation for relativistic two-component methods: Systematic analysis of two-component Hamiltonians
      Nobuki Inoue, Yoshihiro Watanabe, and Haruyuki Nakano
      J. Comput. Chem. 45(9), 523–535 (2024) DOI
  36. Two-component transformation inclusive contraction scheme in the relativistic molecular orbital theory
      Ippei Tsuzuki, Nobuki Inoue, Yoshihiro Watanabe, and Haruyuki Nakano
      Chem. Phys. Lett. 840, 141146/1–7 (2024) DOI
  37. Response to “Comment on ‘Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory’” [J. Chem. Phys. 160, 187101 (2024)]
      Nobuki Inoue, Yoshihiro Watanabe, and Haruyuki Nakano
      J. Chem. Phys. 160(18), 187102/1–5 (2024) DOI
  38. Fourier transform microwave spectroscopy of the ¹³C- and ¹⁸O-substituted tropolone. Proton tunneling effect for the isotopic species with the asymmetric potential wells
      Keiichi Tanaka, Kensuke Harada, Yoshihiro Watanabe, and Yasuki Endo
      J. Chem. Phys. 160(21), 214311/1–17 (2024) DOI
• Review articles, conference papers, and Books
  1. PROPHET4R: Four-Component Relativistic Atomic and Molecular Program Suite
     Osamu Matsuoka and Yoshihiro Watanabe
     Recent Advances in Computational Chemistry Vol. 5, "RECENT ADVANCES IN RELATIVISTIC MOLECULAR THEORY", edited by K. Hirao and Y. Ishikawa (World Scientific, Singapore, 2004) pp. 247–255
  2. Efficient and Accurate Approximation to Relativistic Multireference Perturbation Theory
     Satoshi Suzuki, Ryo Ebisuzaki, Yukio Kawashima, Yoshihiro Watanabe, and Haruyuki Nakano
     Kyushu University Global-COE Program, Science for Future Molecular Systems, Journal, 5, 41–43 (2012)
  3. Applicability of density functional and wave function theories combined with the three-dimensional reference interaction site model self-consistent field method to the d–d transitions of a transition metal aqua complex
     Chen Yang, Yoshihiro Watanabe, Norio Yoshida, and Haruyuki Nakano
     IOP Conf. Ser.: Mater. Sci. Eng. 773, 012061/1–4 (2020) DOI
  4. Application of the reference interaction site model self-consistent field method based on the Dirac–Hartree–Fock wave function to a chemical reaction
     Kodai Kanemaru, Yoshihiro Watanabe, Norio Yoshida, and Haruyuki Nakano
     IOP Conf. Ser.: Mater. Sci. Eng. 1280, 012002/1–4 (2023) DOI

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