All Stories

  1. Ground and low-lying excited states of DyCl studied by the four-component relativistic configuration interaction methods

    Article • Theoretical Chemistry Accounts, July 2018, Springer Science + Business Media

    Shigeyoshi Yamamoto

  2. Relativistic and nonrelativistic effective nuclear charges for atoms from 1H to 103Lr

    Article • Computational and Theoretical Chemistry, February 2018, Elsevier

    Shigeyoshi Yamamoto

  3. Relativistic Effects in the Electronic Structure of Atoms

    Article • ACS Omega, September 2017, American Chemical Society (ACS)

    Shigeyoshi Yamamoto

  4. Artificial nodes in the H 2 + wave functions expanded using Gaussian-type orbitals or Laguerre-type orbitals

    Article • Computational and Theoretical Chemistry, March 2017, Elsevier

    Shigeyoshi Yamamoto

  5. A Program for Single-center Expansion in Laguerre-type Orbitals for the Hydrogen Molecular Ion

    Article • Journal of Computer Chemistry Japan -International Edition, January 2016, Society of Computer Chemistry Japan

    Shigeyoshi Yamamoto

  6. Visualization of the Exact Solution of Dirac Equation

    Article • Journal of Computer Chemistry Japan, January 2016, Society of Computer Chemistry Japan

    Shigeyoshi Yamamoto

  7. Switch to Reader View Loading... Atomic radii for atoms with the 6s shell outermost

    Article • AIP Advances, June 2015, American Institute of Physics

    Shigeyoshi Yamamoto

  8. Electronic spectra of DyF studied by four-component relativistic configuration interaction methods

    Article • The Journal of Chemical Physics, March 2015, American Institute of Physics

    Shigeyoshi Yamamoto

  9. Low-Lying Excited States of Lanthanide Diatomics Studied by Four-Component Relativistic Configuration Interaction Methods

    Article • February 2015, Wiley

    Shigeyoshi Yamamoto

  10. Counting nodal surfaces in molecular orbitals: Elimination of artificial nodes

    Article • Computational and Theoretical Chemistry, October 2014, Elsevier

    Shigeyoshi Yamamoto

  11. Erratum: “Electronic structure of CeO studied by a four-component relativistic configuration interaction method” [J. Chem. Phys. 138, 224310 (2013)]

    Article • The Journal of Chemical Physics, March 2014, American Institute of Physics

    Shigeyoshi Yamamoto

  12. Electronic structure of CeO studied by a four-component relativistic configuration interaction method

    Article • The Journal of Chemical Physics, June 2013, American Institute of Physics

    Shigeyoshi Yamamoto

  13. Cu 4s → 4p atomic like excitations in the Ne matrix

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Shigeyoshi Yamamoto

  14. Electronic spectra of EuF studied by a four-component relativistic configuration interaction method

    Article • Theoretical Chemistry Accounts, May 2012, Springer Science + Business Media

    Shigeyoshi Yamamoto

  15. Assignment of electronic spectra of GdF by identifying families using the f-shell Omega decomposition method

    Article • Computational and Theoretical Chemistry, January 2012, Elsevier

    Shigeyoshi Yamamoto

  16. Electronic spectra of GdF reanalyzed by decomposing state functions according to f-shell angular momentum

    Article • The Journal of Chemical Physics, April 2011, American Institute of Physics

    Shigeyoshi Yamamoto

  17. Developing the 3D CG Module EDENSAS for Visualizing Electron Density Isosurfaces of Atomic Orbitals

    Article • Journal of Computer Chemistry Japan, January 2011, Society of Computer Chemistry Japan

    Shigeyoshi Yamamoto

  18. Electronic structure of LaO based on frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory

    Article • The Journal of Chemical Physics, March 2010, American Institute of Physics

    Shigeyoshi Yamamoto

  19. Excited states of PbF: A four-component relativistic study

    Article • The Journal of Chemical Physics, February 2010, American Institute of Physics

    Shigeyoshi Yamamoto

  20. Atomic Radii for Depicting Atoms in a Molecule II: The Effective Atomic Radius and van der Waals Radius from 1H to 54Xe

    Article • Bulletin of the Chemical Society of Japan, January 2010, Chemical Society of Japan

    Shigeyoshi Yamamoto

  21. Atomic Radii for Depicting Atoms in a Molecule: Cu in Inert Gas Matrix

    Article • Bulletin of the Chemical Society of Japan, January 2010, Chemical Society of Japan

    Shigeyoshi Yamamoto

  22. Electron affinity of lead: An ab initio four-component relativistic study

    Article • Chemical Physics Letters, March 2009, Elsevier

    Shigeyoshi Yamamoto

  23. Intruder states in multireference perturbation theory: The ground state of manganese dimer

    Article • Journal of Computational Chemistry, February 2009, Wiley

    Shigeyoshi Yamamoto

  24. Dipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study

    Article • The Journal of Chemical Physics, December 2008, American Institute of Physics

    Shigeyoshi Yamamoto

  25. Electronic structure of CeF from frozen-core four-component relativistic multiconfigurational quasidegenerate perturbation theory

    Article • The Journal of Chemical Physics, June 2008, American Institute of Physics

    Shigeyoshi Yamamoto

  26. Choosing a proper complete active space in calculations for transition metal dimers: ground state of Mn2 revisited

    Article • Physical Chemistry Chemical Physics, January 2008, Royal Society of Chemistry

    Shigeyoshi Yamamoto

  27. Torsion Potential Works in Rhodopsin¶

    Article • Photochemistry and Photobiology, May 2007, Wiley

    Shigeyoshi Yamamoto

  28. Real-Time Volume Rendering of Molecular Orbital by Iso-Surface Texture Mapping

    Article • Journal of Computer Chemistry Japan, January 2007, Society of Computer Chemistry Japan

    Shigeyoshi Yamamoto

  29. Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation (II): Hg80 through Lr103

    Article • The Journal of Chemical Physics, August 2006, American Institute of Physics

    Shigeyoshi Yamamoto

  30. Electronic structure of the GdF molecule by frozen-core four-component relativistic configuration interaction calculations

    Article • The Journal of Chemical Physics, July 2006, American Institute of Physics

    Shigeyoshi Yamamoto

  31. A study of the ground state of manganese dimer using quasidegenerate perturbation theory

    Article • The Journal of Chemical Physics, March 2006, American Institute of Physics

    Shigeyoshi Yamamoto

  32. Perturbers of the silicon (3s)2(3p)1(md)11Do Rydberg series – importance of the spin–orbit interaction

    Article • Chemical Physics Letters, November 2005, Elsevier

    Shigeyoshi Yamamoto

  33. Four-index integral transformation exploiting symmetry

    Article • Computer Physics Communications, February 2005, Elsevier

    Shigeyoshi Yamamoto

  34. Characterization of molecular orbitals by counting nodal regions

    Article • Journal of Computational Chemistry, January 2005, Wiley

    Shigeyoshi Yamamoto

  35. Characterization of the excited states of ethylene by MRCI

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Shigeyoshi Yamamoto

  36. Confined quantum systems: dipole transition moment of two- and three-electron quantum dots, and of helium and lithium atoms in a harmonic oscillator potential

    Article • Journal of Physics B Atomic Molecular and Optical Physics, April 2004, Institute of Physics Publishing

    Shigeyoshi Yamamoto

  37. Quality of contracted Gaussian-type function basis sets

    Article • The Journal of Chemical Physics, April 2004, American Institute of Physics

    Shigeyoshi Yamamoto

  38. Torsion Potential Works in Rhodopsin¶

    Article • Photochemistry and Photobiology, January 2004, Wiley

    Shigeyoshi Yamamoto

  39. Excited states of ethylene interpreted in terms of perturbed Rydberg series

    Article • Chemical Physics, November 2003, Elsevier

    Shigeyoshi Yamamoto

  40. Torsion potential works in rhodopsin

    Article • Seibutsu Butsuri, January 2003, Biophysical Society of Japan

    Shigeyoshi Yamamoto

  41. A computational study on the stability of the protonated Schiff base of retinal in rhodopsin

    Article • Chemical Physics Letters, December 2002, Elsevier

    Shigeyoshi Yamamoto

  42. Contracted Gaussian-type basis functions revisited. IV. Atoms Rb to Xe

    Article • Theoretical Chemistry Accounts, July 2002, Springer Science + Business Media

    Shigeyoshi Yamamoto

  43. Real-time Volume Rendering of Molecular Orbital Metamorphosis According to Molecular Frame Transformation.

    Article • Journal of Computer Chemistry Japan, January 2002, Society of Computer Chemistry Japan

    Shigeyoshi Yamamoto

  44. Rydberg character of the higher excited states of free-base porphin

    Article • Theoretical Chemistry Accounts, September 2001, Springer Science + Business Media

    Shigeyoshi Yamamoto

  45. Ab initio MO study on the potential energy surfaces for twisting around C15N bond of protonated Schiff base of retinal

    Article • Journal of Molecular Structure THEOCHEM, June 2001, Elsevier

    Shigeyoshi Yamamoto

  46. Valence 4 p functions for the first-row transition metal atoms

    Article • Theoretical Chemistry Accounts, November 2000, Springer Science + Business Media

    Shigeyoshi Yamamoto

  47. An ab initio CI study of electronic spectra of substituted free-base porphyrins

    Article • Chemical Physics Letters, March 2000, Elsevier

    Shigeyoshi Yamamoto

  48. Ab initio MO study on the potential energy surfaces for twisting around the C11C12 bond of the protonated Schiff base of retinal

    Article • Journal of Molecular Structure THEOCHEM, April 1999, Elsevier

    Shigeyoshi Yamamoto

  49. An information-entropic study of correlated densities of the water molecule

    Article • The Journal of Chemical Physics, December 1998, American Institute of Physics

    Shigeyoshi Yamamoto, Dr Robin P Sagar

  50. Ab initio MO study on the potential energy surfaces of low-lying excited states of protonated Schiff base retinal

    Article • Journal of Molecular Structure THEOCHEM, September 1998, Elsevier

    Shigeyoshi Yamamoto

  51. The Proximal Residue Largely Determines the CO Distortion in Carbon Monoxy Globin Proteins. An ab Initio Study of a Heme Prosthetic Unit

    Article • The Journal of Physical Chemistry B, August 1995, American Chemical Society (ACS)

    Shigeyoshi Yamamoto

  52. The Proximal Residue Largely Determines the CO Distortion in Carbonmonoxy Globin Proteins. An ab Initio Study of a Heme Prosthetic Unit

    Article • Journal of the American Chemical Society, December 1994, American Chemical Society (ACS)

    Shigeyoshi Yamamoto

  53. CASSCF calculation on dioxygen heme complex with extended basis set

    Article • Chemical Physics Letters, April 1993, Elsevier

    Shigeyoshi Yamamoto

  54. Molecular application of the generalized symmetry adapted cluster theory

    Article • Chemical Physics Letters, March 1993, Elsevier

    Shigeyoshi Yamamoto

  55. Ab initio molecular-orbital study on electron correlation effects in CuO 6 clusters relating to high- T c superconductivity

    Article • July 1990, American Physical Society (APS)

    Shigeyoshi Yamamoto

  56. A theoretical study of the bent form of CuO2

    Article • Chemical Physics Letters, December 1989, Elsevier

    Shigeyoshi Yamamoto

  57. CASSCF study on the FeO2 bond in a dioxygen heme complex

    Article • Chemical Physics Letters, September 1989, Elsevier

    Shigeyoshi Yamamoto

  58. Ab initio cas SCF/MRSDCI study of the CuCH2 cluster

    Article • Chemical Physics Letters, November 1988, Elsevier

    Shigeyoshi Yamamoto

  59. Development of a program for MCSCF calculations with large basis sets

    Article • Journal of Computational Chemistry, September 1988, Wiley

    Shigeyoshi Yamamoto

  60. A CAS SCF study of the iron-oxo-porphyrin π radical cation: Similarity in FeO electronic structure between peroxidase compounds I and II

    Article • Chemical Physics Letters, March 1988, Elsevier

    Shigeyoshi Yamamoto

  61. AbinitioRHF and CASSCF studies on Fe–O bond in high‐valent iron‐oxo‐porphyrins

    Article • The Journal of Chemical Physics, January 1988, American Institute of Physics

    Shigeyoshi Yamamoto

  62. The ground state wavefunction of carbon monoxide far from equilibrium

    Article • Chemical Physics Letters, January 1988, Elsevier

    Shigeyoshi Yamamoto

  63. Application of multiconfigurational many-body perturbation theory to the calculation of ionization potentials, electron affinities and excitation energ

    Article • Chemical Physics Letters, March 1981, Elsevier

    Shigeyoshi Yamamoto