Shigeyoshi Yamamoto
Chukyo University
Professor, Chemistry
Japan
My co-authors include
Dr Robin P Sagar
My Publications
Ground and low-lying excited states of DyCl studied by the four-component relativistic ...
Theoretical Chemistry Accounts
July 2018
Relativistic and nonrelativistic effective nuclear charges for atoms from 1H to 103Lr
Computational and Theoretical Chemistry
February 2018
Relativistic Effects in the Electronic Structure of Atoms
ACS Omega
September 2017
Artificial nodes in the H 2 + wave functions expanded using Gaussian-type orbitals or L...
Computational and Theoretical Chemistry
March 2017
A Program for Single-center Expansion in Laguerre-type Orbitals for the Hydrogen Molecu...
Journal of Computer Chemistry Japan -International Edition
January 2016
Visualization of the Exact Solution of Dirac Equation
Journal of Computer Chemistry Japan
January 2016
Switch to Reader View Loading... Atomic radii for atoms with the 6s shell outermost
AIP Advances
June 2015
Electronic spectra of DyF studied by four-component relativistic configuration interact...
The Journal of Chemical Physics
March 2015
Low-Lying Excited States of Lanthanide Diatomics Studied by Four-Component Relativistic...
February 2015
Counting nodal surfaces in molecular orbitals: Elimination of artificial nodes
Computational and Theoretical Chemistry
October 2014
Erratum: “Electronic structure of CeO studied by a four-component relativistic configur...
The Journal of Chemical Physics
March 2014
Cu 4s → 4p atomic like excitations in the Ne matrix
Physical Chemistry Chemical Physics
January 2013
Electronic structure of CeO studied by a four-component relativistic configuration inte...
The Journal of Chemical Physics
January 2013
Electronic spectra of EuF studied by a four-component relativistic configuration intera...
Theoretical Chemistry Accounts
May 2012
Assignment of electronic spectra of GdF by identifying families using the f-shell Omega...
Computational and Theoretical Chemistry
January 2012
Electronic spectra of GdF reanalyzed by decomposing state functions according to f-shel...
The Journal of Chemical Physics
January 2011
Developing the 3D CG Module EDENSAS for Visualizing Electron Density Isosurfaces of Ato...
Journal of Computer Chemistry Japan
January 2011
Excited states of PbF: A four-component relativistic study
The Journal of Chemical Physics
January 2010
Electronic structure of LaO based on frozen-core four-component relativistic multiconfi...
The Journal of Chemical Physics
January 2010
Atomic Radii for Depicting Atoms in a Molecule II: The Effective Atomic Radius and van ...
Bulletin of the Chemical Society of Japan
January 2010
Atomic Radii for Depicting Atoms in a Molecule: Cu in Inert Gas Matrix
Bulletin of the Chemical Society of Japan
January 2010
Electron affinity of lead: An ab initio four-component relativistic study
Chemical Physics Letters
March 2009
Intruder states in multireference perturbation theory: The ground state of manganese dimer
Journal of Computational Chemistry
February 2009
Electronic structure of CeF from frozen-core four-component relativistic multiconfigura...
The Journal of Chemical Physics
January 2008
Dipole allowed transitions in GdF: A four-component relativistic general open-shell con...
The Journal of Chemical Physics
January 2008
Choosing a proper complete active space in calculations for transition metal dimers: gr...
Physical Chemistry Chemical Physics
January 2008
Torsion Potential Works in Rhodopsin¶
Photochemistry and Photobiology
May 2007
Real-Time Volume Rendering of Molecular Orbital by Iso-Surface Texture Mapping
Journal of Computer Chemistry Japan
January 2007
A study of the ground state of manganese dimer using quasidegenerate perturbation theory
The Journal of Chemical Physics
January 2006
Electronic structure of the GdF molecule by frozen-core four-component relativistic con...
The Journal of Chemical Physics
January 2006
Gaussian-type function set without prolapse for the Dirac-Fock-Roothaan equation (II): ...
The Journal of Chemical Physics
January 2006
Perturbers of the silicon (3s)2(3p)1(md)11Do Rydberg series – importance of the spin–or...
Chemical Physics Letters
November 2005
Four-index integral transformation exploiting symmetry
Computer Physics Communications
February 2005
Characterization of molecular orbitals by counting nodal regions
Journal of Computational Chemistry
January 2005
Characterization of the excited states of ethylene by MRCI
International Journal of Quantum Chemistry
January 2005
Confined quantum systems: dipole transition moment of two- and three-electron quantum d...
Journal of Physics B Atomic Molecular and Optical Physics
April 2004
Quality of contracted Gaussian-type function basis sets
The Journal of Chemical Physics
January 2004
Torsion Potential Works in Rhodopsin¶
Photochemistry and Photobiology
January 2004
Excited states of ethylene interpreted in terms of perturbed Rydberg series
Chemical Physics
November 2003
Torsion potential works in rhodopsin
Seibutsu Butsuri
January 2003
A computational study on the stability of the protonated Schiff base of retinal in rhod...
Chemical Physics Letters
December 2002
Contracted Gaussian-type basis functions revisited. IV. Atoms Rb to Xe
Theoretical Chemistry Accounts
July 2002
Real-time Volume Rendering of Molecular Orbital Metamorphosis According to Molecular Fr...
Journal of Computer Chemistry Japan
January 2002
Rydberg character of the higher excited states of free-base porphin
Theoretical Chemistry Accounts
September 2001
Ab initio MO study on the potential energy surfaces for twisting around C15N bond of p...
Journal of Molecular Structure THEOCHEM
June 2001
Valence 4 p functions for the first-row transition metal atoms
Theoretical Chemistry Accounts
November 2000
An ab initio CI study of electronic spectra of substituted free-base porphyrins
Chemical Physics Letters
March 2000
Ab initio MO study on the potential energy surfaces for twisting around the C11C12 bon...
Journal of Molecular Structure THEOCHEM
April 1999
Ab initio MO study on the potential energy surfaces of low-lying excited states of prot...
Journal of Molecular Structure THEOCHEM
September 1998
An information-entropic study of correlated densities of the water molecule
The Journal of Chemical Physics
January 1998
The Proximal Residue Largely Determines the CO Distortion in Carbon Monoxy Globin Prote...
The Journal of Physical Chemistry
August 1995
The Proximal Residue Largely Determines the CO Distortion in Carbonmonoxy Globin Protei...
Journal of the American Chemical Society
December 1994
CASSCF calculation on dioxygen heme complex with extended basis set
Chemical Physics Letters
April 1993
Molecular application of the generalized symmetry adapted cluster theory
Chemical Physics Letters
March 1993
Ab initio molecular-orbital study on electron correlation effects in CuO 6 c...
July 1990
A theoretical study of the bent form of CuO2
Chemical Physics Letters
December 1989
CASSCF study on the FeO2 bond in a dioxygen heme complex
Chemical Physics Letters
September 1989
Ab initio cas SCF/MRSDCI study of the CuCH2 cluster
Chemical Physics Letters
November 1988
Development of a program for MCSCF calculations with large basis sets
Journal of Computational Chemistry
September 1988
A CAS SCF study of the iron-oxo-porphyrin π radical cation: Similarity in FeO electron...
Chemical Physics Letters
March 1988
Ab initio RHF and CASSCF studies on Fe–O bond in high-valent iron-oxo-porphyrins
The Journal of Chemical Physics
January 1988
The ground state wavefunction of carbon monoxide far from equilibrium
Chemical Physics Letters
January 1988
Application of multiconfigurational many-body perturbation theory to the calculation of...
Chemical Physics Letters
March 1981
