H. Nakatsuji

H. Nakatsuji, S. Hayashi, Y. Sasaki, 2015, The international journal of tuberculosis and lung disease : the official journal of the International Union against Tuberculosis and Lung Disease.

Spectroscopy of sodium atom in liquid helium cluster: a symmetry adapted cluster-configuration interaction (SAC-CI) study

H. Nakatsuji, P. Mukherjee, R. Fukuda, 2007 .

Density Equation Theory in Chemical Physics

H. Nakatsuji, 2000 .

Formulation and implementation of direct algorithm for the symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method.

Hiroshi Nakatsuji, Ryoichi Fukuda, H. Nakatsuji, 2008, The Journal of chemical physics.

Electronic Transitions in Conformationally Controlled Peralkylated Hexasilanes.

H. Nakatsuji, M. Ehara, J. Michl, 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

Electronic transitions in conformationally controlled tetrasilanes with a wide range of SiSiSiSi dihedral angles.

H. Nakatsuji, M. Ehara, J. Michl, 2014, Chemistry.

Symmetry and vibrationally resolved absorption spectra near the N K edges of N2O : experiment and theory

Takashi Tanaka, M. Hoshino, H. Nakatsuji, 2011 .

Theoretical spectroscopy of O 1s and N 1s excited states of N2O

M. Hoshino, H. Nakatsuji, Hiroshi Tanaka, 2011 .

Valence ionization spectra of group six metal hexacarbonyls studied by the symmetry-adapted cluster-configuration interaction method.

H. Nakatsuji, R. Fukuda, S. Hayaki, 2009, The Journal of chemical physics.

Exponentially generated configuration interaction (EGCI) method applied to high‐spin multiplicity

H. Nakatsuji, M. Ehara, 1993 .

Electronic excitation spectrum of thiophene studied by symmetry-adapted cluster configuration interaction method

H. Nakatsuji, M. Ehara, M. Hada, 2001 .

Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra.

H. Nakatsuji, M. Ehara, B. Saha, 2006, The Journal of chemical physics.

Symmetry and vibrationally resolved absorption spectra near the O K edge of N2O: Experiment and theory

M. Hoshino, H. Nakatsuji, Hiroshi Tanaka, 2007 .

Red light in chemiluminescence and yellow-green light in bioluminescence: color-tuning mechanism of firefly, Photinus pyralis, studied by the symmetry-adapted cluster-configuration interaction method.

H. Nakatsuji, J. Hasegawa, N. Nakatani, 2007, Journal of the American Chemical Society.

Dipped adcluster model study for molecular and dissociative chemisorptions of O2 on Ag surface

Hiroshi Nakatsuji, Hiromi Nakai, H. Nakatsuji, 1993 .

Mechanism of the oxidation of acetylene on a Ag surface: dipped adcluster model study 1 Dedicated to

H. Nakatsuji, Zhenming Hu, Hiroyuki Ito, 1999 .

Electron transfer and back-transfer in the partial oxidation of ethylene on an Ag surface: dipped adcluster model study

Kunio Takahashi, H. Nakatsuji, Zhenming Hu, 1997 .

THEORETICAL STUDIES ON THE CATALYTIC ACTIVITY OF AG SURFACE FOR THE OXIDATION OF OLEFINS

H. Nakatsuji, H. Nakai, Zhenming Hu, 1997 .

Dipped Adcluster Model Study of Surface Reactions

H. Nakatsuji, 1996 .

Electronic mechanism of the surface enhanced Raman scattering

H. Nakatsuji, H. Nakai, 1995 .

Dipped adcluster model and SAC-CI method applied to harpooning, chemiluminescence and electron emission in halogen chemisorption on alkali metal surface

H. Nakatsuji, H. Nakai, H. Morita, 1993 .

Theoretical study on the chemisorption of a hydrogen molecule on palladium

H. Nakatsuji, M. Hada, T. Yonezawa, 1987 .

Dipped adcluster model study for the end-on chemisorption of O2 on an Ag surface

H. Nakatsuji, H. Nakai, 1992 .

Theoretical study on the catalytic activity of palladium for the hydrogenation of acetylene

H. Nakatsuji, M. Hada, T. Yonezawa, 1987 .

Theoretical Study on the Catalytic Activities of Palladium for the Hydrogenation Reaction of Acetylene

H. Nakatsuji, M. Hada, 1986 .

Cluster expansion of the wavefunction, valence and rydberg excitations, ionizations, and inner-valence ionizations of CO2 and N2O studied by the sac and sac CI theories

Hiroshi Nakatsuji, H. Nakatsuji, 1983 .

Helical structure and circular dichroism spectra of DNA: a theoretical study.

H. Nakatsuji, H. Sugiyama, T. Miyahara, 2013, The journal of physical chemistry. A.

Conformational dependence of the circular dichroism spectrum of α-hydroxyphenylacetic acid: a ChiraSac study.

H. Nakatsuji, T. Miyahara, 2013, The journal of physical chemistry. A.

Artificial color tuning of firefly luminescence: Theoretical mutation by tuning electrostatic interactions between protein and luciferin

H. Nakatsuji, J. Hasegawa, N. Nakatani, 2009 .

Circular Dichroism and Absorption Spectroscopy for Three-Membered Ring Compounds Using Symmetry-Adapted Cluster-Configuration Interaction (SAC-CI) Method

H. Nakatsuji, J. Hasegawa, T. Miyahara, 2009 .

GEOMETRY RELAXATIONS AFTER INNER-SHELL EXCITATIONS AND IONIZATIONS

H. Nakatsuji, M. Ehara, 2008 .

Vibrationally resolved C and O 1s photoelectron spectra of carbon dioxide

H. Nakatsuji, Hiroshi Tanaka, M. Ehara, 2007 .

Coupling between substituents as a function of cage structure: synthesis and valence ionized states of bridgehead disubstituted parent and hexafluorinated bicyclo[1.1.1]pentane derivatives C5X6Y2.

H. Nakatsuji, M. Ehara, J. Michl, 2007, Chemistry, an Asian journal.

Inner-shell ionizations and satellites studied by the open-shell reference symmetry-adapted cluster/symmetry-adapted cluster configuration-interaction method.

H. Nakatsuji, Y. Ohtsuka, 2006, The Journal of chemical physics.

C1s and O1s photoelectron satellite spectra of CO with symmetry-dependent vibrational excitations.

M. Hoshino, H. Nakatsuji, M. Ehara, 2006, The Journal of chemical physics.

Valence ionization spectra of 4π-electron molecules with low-lying satellites involving n–π* and π–π* transitions

H. Nakatsuji, Maho Nakata, M. Ehara, 2006 .

High resolution O 1s photoelectron shake-up satellite spectrum of H2O

H. Nakatsuji, M. Ehara, K. Ueda, 2006 .

Vibrationally resolved C and O 1s photoelectron spectra of carbon monoxides

H. Nakatsuji, Hiroshi Tanaka, M. Ehara, 2006 .

Theoretical fine spectroscopy with symmetry-adapted-cluster configuration-interaction method: outer- and inner-valence ionization spectra of furan, pyrrole, and thiophene.

H. Nakatsuji, M. Ehara, Y. Ohtsuka, 2005, The Journal of chemical physics.

Theoretical fine spectroscopy with SAC-CI method : Outer- and inner-valence ionization spectra of CO and N2

H. Nakatsuji, M. Ehara, Mayumi Ishida, 2005 .

SAC-CI theoretical investigation on electronic structure of fluorene-thiophene oligomers

H. Nakatsuji, M. Ehara, S. Hannongbua, 2005 .

C 1s and O 1s photoelectron spectra of formaldehyde with satellites: theory and experiment

H. Nakatsuji, Hiroshi Tanaka, M. Ehara, 2005 .

Theoretical study of the singlet and triplet vertical electronic transitions of styrene by the symmetry adapted cluster-configuration interaction method

H. Nakatsuji, J. Wan, 2004 .

Theoretical investigation on the valence ionization spectra of Cl2O, ClOOCl, and F2O by correlation-based configuration interaction methods

H. Nakatsuji, M. Ehara, P. Tomasello, 2003 .

Vibrationally resolved O 1s photoelectron spectrum of water

H. Nakatsuji, M. Ehara, Y. Tamenori, 2003 .

Fine Theoretical Spectroscopy Using SAC-CI General-R Method: Outer- and Inner-Valence Ionization Spectra of N2O and HN3

H. Nakatsuji, M. Ehara, Shinobu Yasuda, 2003 .

Electronic excitation spectra of Cl2O, ClOOCl, and F2O: A SAC-Cl study

H. Nakatsuji, M. Ehara, P. Tomasello, 2002 .

Excited states of Na and Al iso-electronic ions: Symmetry adapted cluster–configuration interaction study

H. Nakatsuji, M. Ehara, A. Das, 2002 .

Excited and ionized states of aniline: Symmetry adapted cluster configuration interaction theoretical study

H. Nakatsuji, M. Ehara, M. Hada, 2002 .

Outer- and inner-valence ionization spectra of NH3, PH3, and AsH3: symmetry-adapted cluster configuration interaction general-R study

H. Nakatsuji, M. Ehara, Mayumi Ishida, 2002 .

Fine theoretical spectroscopy using symmetry adapted cluster-configuration interaction general-R method: Outer- and inner-valence ionization spectra of CS2 and OCS

H. Nakatsuji, M. Ehara, Mayumi Ishida, 2002 .

Theoretical study on the outer- and inner-valence ionization spectra of H2O, H2S and H2Se using the SAC-CI general-R method

H. Nakatsuji, M. Ehara, Mayumi Ishida, 2001 .

Electronic excitation and ionization spectra of cyclopentadiene: Revisit by the symmetry-adapted cluster-configuration interaction method

H. Nakatsuji, M. Ehara, M. Hada, 2000 .

Ionization spectrum of CO2 studied by the SAC-CI general-R method

H. Nakatsuji, M. Ehara, 1999 .

Ionization spectra of XONO2 (X=F, Cl, Br, I) studied by the SAC–CI method

H. Nakatsuji, M. Ehara, Y. Ohtsuka, 1998 .

Theoretical study on the ionized states of ethylene by the SAC-CI (general-R) method

H. Nakatsuji, M. Ehara, J. Hasegawa, 1998 .

Outer- and inner-valence ionization spectra of N2 and CO:: SAC-CI (general-R) compared with full-CI spectra

H. Nakatsuji, M. Ehara, 1998 .

ELECTRONIC STRUCTURES OF THE GROUND AND EXCITED STATES OF MO(CO)6:SAC-CI CALCULATION AND FROZEN ORBITAL ANALYSIS

H. Nakatsuji, H. Nakai, H. Morita, 1997 .

Theoretical Study of the Ionized Electronic Structure of the Octahedral Complex MoF6

H. Nakatsuji, H. Nakai, H. Morita, 1996 .

The Electronic Spectra of Ethylene

H. Nakatsuji, M. Hada, Charles C. Ballard, 1996 .

FROZEN-ORBITAL ANALYSIS OF THE EXCITED STATES OF METAL COMPLEXES IN HIGH SYMMETRY : OH CASE

H. Nakatsuji, H. Nakai, H. Morita, 1996 .

Repulsive interaction of CO + and a Pt surface derived from very low energy ion scattering

H. Nakatsuji, K. Fukutani, Y. Murata, 1996 .

Ground and excited states of carboxyheme: a SAC/SAC-CI study

H. Nakatsuji, J. Hasegawa, M. Hada, 1996 .

Theoretical study on the excitation spectrum and the photofragmentation reaction of Ni(CO)4

H. Nakatsuji, M. Hada, M. Hidaka, 1995 .

Theoretical Study of the Transition Energies of the Visible Absorption Spectra of [RhCl6]3− and [RhCl5(H2O)]2− Complexes in Aqueous Solution

M. Sugimoto, H. Nakatsuji, M. Hada, 1995 .

Mechanism of photochemical reaction of permanganate ion

H. Nakatsuji, H. Nakai, 1994 .

Theoretical study on the ground and excited states of the chromate anion CrO2−4

H. Nakatsuji, H. Nakai, M. Hada, 1994 .

Hyperfine splitting constants studied by the symmetry adapted cluster‐configuration interaction method

H. Nakatsuji, M. Ehara, T. Momose, 1994 .

Symmetry‐adapted cluster–configuration interaction method applied to high‐spin multiplicity

H. Nakatsuji, M. Ehara, 1993 .

Theoretical study of the visible and ultraviolet spectra of chromyl chloride (CrO2Cl2)

H. Nakatsuji, Koji Yasuda, 1993 .

Theoretical study on the excited and ionized states of titanium tetrachloride

H. Nakatsuji, M. Ehara, M. Guest, 1992 .

Calculation of the hyperfine splitting constants for the ground and excited states of NH2 radical

H. Nakatsuji, M. Izawa, 1992 .

Excited and ionized states of RuO4 and OsO4 studied by SAC and SAC-CI theories

H. Nakatsuji, S. Saito, 1991 .

Theoretical study on the ground and excited states of MnO−4

H. Nakatsuji, H. Nakai, Y. Ohmori, 1991 .

Potential energy curves of the ground, excited, and ionized states of Ar2 studied by the symmetry adapted cluster‐configuration interaction theory

H. Nakatsuji, Yoshihiro Mizukami, 1990 .

Theoretical study for the excited states of MoO4−nS2−n (n=0∼4) and MoSe2−4

H. Nakatsuji, S. Saito, 1990 .

Cluster expansion of the wavefunction: Ionizations and some low-energy excitations of naphthalene

H. Nakatsuji, O. Kitao, M. Komori, 1987 .

Geometries and energies of the excited states of pyridazine studied by sac and sac CI calculations

H. Nakatsuji, O. Kitao, S. Yamauchi, 1986 .

Cluster expansion of the wavefunction. Outer- and inner-valence ionization spectra of CS2 and COS

H. Nakatsuji, 1983 .

Ab initio calculation of hyperfine splitting constants of molecules

K. Hirao, H. Nakatsuji, T. Yonezawa, 1980 .

Cluster expansion of the wavefunction. Satellite peaks of the inner-valence ionization of H2O studied by the SAC and SAC CI theories

H. Nakatsuji, T. Yonezawa, 1982 .

Cluster expansion of the wavefunction. Pseudo‐orbital theory based on the SAC expansion and its application to the spin density of open‐shell systems

K. Hirao, H. Nakatsuji, 1978 .

Cluster expansion of the wavefunction. The open‐shell orbital theory including electron correlation

K. Hirao, H. Nakatsuji, 1978 .

Electrostatic force theory for a molecule and interacting molecules. II. Shapes of the ground- and excited-state molecules

H. Nakatsuji, 1973 .

Mechanism of Methanol Synthesis on Cu(100) and Zn/Cu(100) Surfaces: Comparative Dipped Adcluster Model Study

Hiroshi Nakatsuji, H. Nakatsuji, Zhenming Hu, 2000 .

Symmetry-adapted-cluster/symmetry-adapted-cluster configuration interaction methodology extended to giant molecular systems: ring molecular crystals.

Tomoo Miyahara, Hiroshi Nakatsuji, Ryoichi Fukuda, 2007, The Journal of chemical physics.

Free iterative-complement-interaction calculations of the hydrogen molecule (11 pages)

H. Nakatsuji, H. Nakashima, Y. Kurokawa, 2005 .

Mechanism and Unidirectionality of the Electron Transfer in the Photosynthetic Reaction Center of Rhodopseudomonas Viridis: SAC−CI Theoretical Study

H. Nakatsuji, J. Hasegawa, 1998 .

Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method

H. Nakatsuji, M. Ehara, K. Toyota, 2001 .

Excited states and electron transfer mechanism in the photosynthetic reaction center of Rhodopseudomonas viridis: SAC–CI study

H. Nakatsuji, J. Hasegawa, K. Ohkawa, 1998 .

Oxidation mechanism of propylene on an Ag surface: dipped adcluster model study

Hiroshi Nakatsuji, Hiromi Nakai, H. Nakatsuji, 1998 .

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

Hiroshi Nakatsuji, Ryoichi Fukuda, Masahiko Hada, 2000 .

Relativistic configuration interaction and coupled cluster methods using four-component spinors : Magnetic shielding constants of HX and CH3X (X = F, Cl, Br, I)

H. Nakatsuji, Mitsunori Kato, M. Hada, 2005 .

Spin-orbit effect on the magnetic shielding constant: niobium hexahalides and titanium tetrahalides

H. Nakatsuji, Zhenming Hu, T. Nakajima, 1997 .

Relativistic theory of the magnetic shielding constant:: a Dirac–Fock finite perturbation study

H. Nakatsuji, Y. Ishikawa, M. Hada, 1998 .

Mechanism of color tuning in retinal protein: SAC-CI and QM/MM study

Hiroshi Nakatsuji, Shigehiko Hayashi, Kazuhiro Fujimoto, 2005 .

Theoretical studies on magnetic circular dichroism by the finite perturbation method with relativistic corrections.

H. Nakatsuji, M. Ehara, J. Michl, 2005, The Journal of chemical physics.

Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method

H. Nakatsuji, M. Ehara, J. Michl, 2002 .

Quasirelativistic theory for magnetic shielding constants. II. Gauge-including atomic orbitals and applications to molecules

H. Nakatsuji, M. Hada, R. Fukuda, 2003 .

Relativistic effects and the halogen dependencies in the 13C chemical shifts of CH4-nIn, CH4-nBrn, CCl4-nIn, and CBr4-nIn (n=0-4)

Hiroshi Nakatsuji, Shinji Tanaka, Shuhei Fukawa, 2001, Journal of Computational Chemistry.

Theoretical Study on the Chemisorption of a Hydrogen Molecule on Palladium

H. Nakatsuji, M. Hada, T. Yonezawa, 1987 .

Excited-state geometries and vibrational frequencies studied using the analytical energy gradients of the direct symmetry-adapted cluster-configuration interaction method. I. HAX-type molecules.

Masahiro Ehara, Hiroshi Nakatsuji, Ryoichi Fukuda, 2011, The Journal of chemical physics.

Analytical energy gradient of the symmetry-adapted-cluster configuration-interaction general-R method for singlet to septet ground and excited states.

Masahiro Ehara, Hiroshi Nakatsuji, Michael J Frisch, 2004, The Journal of chemical physics.

Chapter 2 Circular Dichroism Spectroscopy with the SACCI Methodology : A ChiraSac Study

H. Nakatsuji, T. Miyahara, 2018 .

Circular Dichroism Spectroscopy with the SAC-CI Methodology: A ChiraSac Study

H. Nakatsuji, T. Miyahara, 2018 .

SAC-CI general-R study of the ionization spectrum of HCl

H. Nakatsuji, M. Ehara, J. Hasegawa, 1999 .

Electronic excitation and ionization spectra of azabenzenes: Pyridine revisited by the symmetry-adapted cluster configuration interaction method

Masahiro Ehara, Hiroshi Nakatsuji, Masahiko Hada, 2001 .

Cluster expansion of the wave function. Valence excitations and ionizations of pyridine

H. Nakatsuji, O. Kitao, 1988 .

Relativistic study of nuclear magnetic shielding constants: hydrogen halides

Hiroshi Nakatsuji, Masahiko Hada, H. Nakatsuji, 1996 .

Spin-orbit effect on the magnetic shielding constant using the ab initio UHF method: gallium and indium tetrahalides

Hiroshi Nakatsuji, Hajime Takashima, Masahiko Hada, 1995 .

Theoretical Study on Metal NMR Chemical Shifts. Electronic Mechanism of the Xe Chemical Shift

M. Sugimoto, H. Nakatsuji, M. Hada, 1996 .

Theoretical study on metal NMR chemical shifts. Gallium compounds, GaCl4-nBrn - (n = 0-4)

M. Sugimoto, H. Nakatsuji, M. Kanayama, 1993 .

Exponentially generated configuration interaction theory. Descriptions of excited, ionized, and electron attached states

Hiroshi Nakatsuji, H. Nakatsuji, 1991 .

SOLVING THE SCHRÖDINGER AND DIRAC EQUATIONS FOR A HYDROGEN ATOM IN THE UNIVERSE'S STRONGEST MAGNETIC FIELDS WITH THE FREE COMPLEMENT METHOD

Hiroshi Nakatsuji, Hiroyuki Nakashima, H. Nakatsuji, 2010 .

Abstract: Solving the Schrödinger and Dirac Equations of Atoms and Molecules with Massively Parallel Computer

H. Nakatsuji, H. Nakashima, Y. Kurokawa, 2012, 2012 SC Companion: High Performance Computing, Networking Storage and Analysis.

Solving the Schrödinger Equation for the Hydrogen Molecular Ion in a Magnetic Field Using the Free-Complement Method

H. Nakatsuji, H. Nakashima, A. Ishikawa, 2012 .

Spin—orbit effect on the magnetic shielding constant using the ab initio UHF method: silicon tetrahalides

Hiroshi Nakatsuji, Takahito Nakajima, Hajime Takashima, 1995 .

Electronic mechanism in cadmium chemical shift

H. Nakatsuji, K. Kanda, T. Nakao, 1987 .

Electronic origin of 95Mo NMR chemical shifts in molybdenum complexes. Relationship between excitation energy and chemical shift

H. Nakatsuji, S. Saito, M. Sugimoto, 1990 .

Theoretical Study of Metal NMR Chemical Shifts. Selenium Compounds

M. Sugimoto, H. Nakatsuji, Takuji Higashioji, 1993 .

Theoretical study on metal NMR chemical shifts: electronic mechanism of the tin chemical shift

H. Nakatsuji, T. Nakao, T. Inoue, 1992 .

Dipped adcluster model for chemisorptions and catalytic reactions on a metal surface

Hiroshi Nakatsuji, H. Nakatsuji, 1987 .

Possible reaction pathway in methanol dehydrogenation on Pt and Ag surfaces/clusters starting from O–H scission: Dipped adcluster model study

H. Nakatsuji, M. Ehara, K. Kuramoto, 2009 .

Active sites for methanol synthesis on a Zn/Cu(100) catalyst

H. Nakatsuji, Zhenming Hu, 1999 .

CLUSTER MODELING OF METAL OXIDES : HOW TO CUT OUT A CLUSTER?

H. Nakatsuji, Xin Xu, M. Ehara, 1998 .

Theoretical model studies for surface-molecule interacting systems

H. Nakatsuji, 1992 .

The outer valence ionization energies of thiazyl cyanide

H. Nakatsuji, J. Hasegawa, P. Tomasello, 1998 .

Deepening and Extending the Quantum Principles in Chemistry

Hiroshi Nakatsuji, H. Nakatsuji, 2005 .

Solving the electron-nuclear Schrodinger equation of helium atom and its isoelectronic ions with the free iterative-complement-interaction method.

H. Nakatsuji, H. Nakashima, 2008, The Journal of chemical physics.

Theoretical study on the photochemical decomposition reaction of permanganate ion, MnO4-

H. Nakatsuji, H. Nakai, Y. Ohmori, 1995 .

Excited states of Ne isoelectronic ions: SAC-CI study

H. Nakatsuji, M. Ehara, A. Das, 2001 .

Cluster expansion of the wave function. Spin and electron correlations in doublet radicals studied by the symmetry adapted cluster and symmetry adapted cluster-configuration interaction theories

H. Nakatsuji, T. Yonezawa, K. Ohta, 1983 .

Energetics of the Electron Transfer from Bacteriopheophytin to Ubiquinone in the Photosynthetic Reaction Center of Rhodopseudomonas Viridis: Theoretical Study

Weitao Yang, H. Nakatsuji, Haiyan Liu, 2003 .

Electrostatic force treatment based on extended hueckel molecular orbitals. Structure and reaction of simple hydrocarbons

H. Nakatsuji, T. Kuwata, A. Yoshida, 1973 .

Electrostatic force theory for a molecule and interacting molecules. III. Overlap effect on the atomic dipole and exchange forces, orbital following and preceding, and the shapes of XmABYn molecules

H. Nakatsuji, 1973 .

Common nature of the electron cloud of a system undergoing change in nuclear configuration

H. Nakatsuji, 1974 .

Electron-cloud following and preceding and the shapes of molecules

H. Nakatsuji, 1974 .

Theoretical study on the metal NMR chemical shift. Molybdenum complexes

H. Nakatsuji, M. Sugimoto, 1990 .

Theoretical Study of the Vacuum-Ultraviolet Spectra of SnH4 and Sn(CH3)4

H. Nakatsuji, N. Kishimoto, Koji Yasuda, 1995 .

Theoretical study on metal NMR chemical shifts : germanium compounds

H. Nakatsuji, T. Nakao, 1994 .

Interaction of a hydrogen molecule with palladium

H. Nakatsuji, M. Hada, 1986 .

Symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method in the polarizable continuum model: theory of the solvent effect on the electronic excitation of molecules in solution.

Masahiro Ehara, Hiroshi Nakatsuji, Roberto Cammi, 2010, The Journal of chemical physics.

Excited states and electronic spectra of extended tetraazaporphyrins.

Masahiro Ehara, Hiroshi Nakatsuji, Ryoichi Fukuda, 2010, The Journal of chemical physics.

Mechanism of the hydrogenation of CO2 to methanol on a Cu(100) surface: dipped adcluster model study

Hiroshi Nakatsuji, Kunio Takahashi, H. Nakatsuji, 1999 .

SAC/SAC−CI Study of the Ground, Excited, and Ionized States of Cytochromes P450CO

Hiroshi Nakatsuji, H. Nakatsuji, Y. Tokita, 2001 .

Topology of density difference and force analysis

Hiroshi Nakatsuji, Masahiko Hada, H. Nakatsuji, 1996 .

Electrostatic force theory for a molecule and interacting molecules. IV. Long-range forces between two atoms

H. Nakatsuji, T. Koga, 1974 .

Electronic Mechanisms of Metal Chemical Shifts from Ab Initio Theory

Hiroshi Nakatsuji, H. Nakatsuji, 1993 .

What is the best expression of the second‐order sum‐over‐state perturbation energy based on the Hartree‐Fock wavefunction?

H. Nakatsuji, 1974 .

Theoretical study of the metal chemical shift in nuclear magnetic resonance spectroscopy. Manganese complexes

H. Nakatsuji, T. Yonezawa, K. Kanda, 1984 .

Anisotropy of the indirect nuclear spin-spin coupling constant. II. Treatment by the finite-perturbation method

H. Nakatsuji, T. Yonezawa, H. Kato, 1970 .

Theoretical study on metal NMR chemical shifts: Titanium complexes

H. Nakatsuji, T. Nakao, 1990 .

Solving non-Born-Oppenheimer Schrödinger equation for hydrogen molecular ion and its isotopomers using the free complement method.

Hiroshi Nakatsuji, Hiroyuki Nakashima, Yuh Hijikata, 2009, The Journal of chemical physics.

Solving the Schrödinger equation with the free-complement chemical-formula theory: Variational study of the ground and excited states of Be and Li atoms.

H. Nakatsuji, H. Nakashima, 2019, The Journal of chemical physics.

Solving the Schrödinger equation of hydrogen molecules with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of the Σ symmetry.

H. Nakatsuji, H. Nakashima, Y. Kurokawa, 2019, Physical chemistry chemical physics : PCCP.

Multireference cluster expansion theory: MR–SAC theory

Hiroshi Nakatsuji, H. Nakatsuji, 1985 .

C4Cl: bent or linear?

H. Nakatsuji, M. Ehara, S. Arulmozhiraja, 2006, The Journal of chemical physics.

Generalization of the Projection Space Improves the SAC-SD (symmetry-adapted cluster-singles and doubles) Method in Bond-breaking Systems

H. Nakatsuji, J. Hasegawa, 2005 .

Solving the Schrödinger equation of helium and its isoelectronic ions with the exponential integral (Ei) function in the free iterative complement interaction method.

Hiroshi Nakatsuji, Hiroyuki Nakashima, H. Nakatsuji, 2008, Physical chemistry chemical physics : PCCP.

Scaled Schrödinger equation and the exact wave function.

Hiroshi Nakatsuji, H. Nakatsuji, 2004, Physical review letters.

Solving the Schrödinger equation of the hydrogen molecule with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of Π symmetry.

H. Nakatsuji, H. Nakashima, Y. Kurokawa, 2020, Physical chemistry chemical physics : PCCP.

Solving the Schrödinger equation of hydrogen molecule with the free complement-local Schrödinger equation method: Potential energy curves of the ground and singly excited singlet and triplet states, Σ, Π, Δ, and Φ.

H. Nakatsuji, H. Nakashima, 2018, The Journal of chemical physics.

Analytical potential curve from Non-Born-Oppenheimer wave function: Application to hydrogen molecular ion

H. Nakatsuji, H. Nakashima, 2016 .

Ground and excited states of Mg porphin studied by the SAC/SAC-CI method

Hiroshi Nakatsuji, Masahiko Hada, H. Nakatsuji, 1996 .

Electronic structure and optical properties of conjugated molecules: SAC-CI study

H. Nakatsuji, M. Ehara, Malinee Promkatkaew, 2012 .

On the orbital theories in the spin‐correlation problems. II. Unrestricted and spin‐extended Hartree‐Fock theories

H. Nakatsuji, 1973 .

MC SCF wavefunctions for the fermi-contact hyperfine structure of lithium atom

H. Nakatsuji, K. Ishida, 1973 .

On the Unrestricted Hartree–Fock Wavefunction

H. Nakatsuji, T. Yonezawa, H. Kato, 1969 .

Quasirelativistic theory for the magnetic shielding constant. I. Formulation of Douglas-Kroll-Hess transformation for the magnetic field and its application to atomic systems

Hiroshi Nakatsuji, Ryoichi Fukuda, Masahiko Hada, 2003 .

Solving the electron and electron-nuclear Schrodinger equations for the excited states of helium atom with the free iterative-complement-interaction method.

Hiroshi Nakatsuji, Hiroyuki Nakashima, Yuh Hijikata, 2008, The Journal of chemical physics.

Gauge‐invariant basis sets for magnetic property calculations

Hiroshi Nakatsuji, Manabu Sugimoto, M. Sugimoto, 1995 .

Frozen core and virtual orbitals in the MC SCF theory

H. Nakatsuji, H. Yokono, M. Hada, 1987 .

Force in SCF theories. MC SCF and open-shell RHF theories

H. Nakatsuji, M. Hada, Toshiaki Hayakawa, 1981 .

Theoretical Study on the Decomposition of HCOOH on a ZnO(1010) Surface

H. Nakatsuji, M. Hada, Masami Yoshimoto, 1998 .

THEORETICAL STUDY OF THE CHEMISORPTION AND SURFACE REACTION OF HCOOH ON A ZNO(1010) SURFACE

H. Nakatsuji, M. Hada, Masami Yoshimoto, 1996 .

Mechanism of the partial oxidation of ethylene on an Ag surface: dipped adcluster model study

Hiroshi Nakatsuji, Hiromi Nakai, H. Nakatsuji, 1997 .

Theoretical study of the decomposition of HCOOH on an MgO(100) surface

H. Nakatsuji, M. Hada, M. Lintuluoto, 1999 .

EXCITED AND IONIZED STATES OF FREE BASE PORPHIN STUDIED BY THE SYMMETRY ADAPTED CLUSTER-CONFIGURATION INTERACTION (SAC-CI) METHOD

Hiroshi Nakatsuji, Masahiko Hada, H. Nakatsuji, 1996 .

Excited States of the Photosynthetic Reaction Center of Rhodopseudomonas viridis: SAC−CI Study

Hiroshi Nakatsuji, H. Nakatsuji, J. Hasegawa, 1998 .

Cluster expansion of the wavefunction: Symmetry-adapted-cluster (sac) theory for excited states

Hiroshi Nakatsuji, Kimihiko Hirao, K. Hirao, 1981 .

Excited and ionized states of p-benzoquinone and its anion radical: SAC-CI theoretical study

Masahiro Ehara, Hiroshi Nakatsuji, Masahiko Hada, 2002 .

SAC-CI STUDY OF THE EXCITED STATES OF FREE BASE TETRAZAPORPHIN

Hiroshi Nakatsuji, Kazuo Toyota, H. Nakatsuji, 1996 .

SAC-CI Method: Theoretical Aspects and Some Recent Topics

Hiroshi Nakatsuji, H. Nakatsuji, 1997 .

Electronic transitions in cis- and trans-dichloroethylenes and tetrachloroethylene.

H. Nakatsuji, M. Ehara, S. Arulmozhiraja, 2008, The Journal of chemical physics.

Electronic spectra and photodissociation of vinyl chloride: a symmetry-adapted cluster configuration interaction study.

H. Nakatsuji, M. Ehara, S. Arulmozhiraja, 2006, The Journal of chemical physics.

Spin-orbit effect on the magnetic shielding constant using the ab initio UHF method. Electronic mechanism in the aluminum compounds, A1X4− (X = H, F, Cl, Br and I)

Hiroshi Nakatsuji, Masahiko Hada, Manabu Sugimoto, 1996 .

Theoretical study of the fluorine-fluorine nuclear spin coupling constants. I. Importance of orbital and spin dipolar terms

K. Hirao, H. Nakatsuji, T. Yonezawa, 1972 .

Density functional study on geometry and electronic structure of nitrile hydratase active site model

H. Nakatsuji, W. Nowak, J. Hasegawa, 2002 .

THEORETICAL STUDY ON METAL NMR CHEMICAL SHIFTS. ARSENIC AND ANTIMONY COMPOUNDS

Hiroshi Nakatsuji, Hajime Takashima, Masahiko Hada, 1995 .

Electronic excitation spectra of radical anions of cyanoethylenes and cyanobenzenes: symmetry adapted cluster-configuration interaction study.

Hiroshi Nakatsuji, Hiroyuki Nakashima, H. Nakatsuji, 2012, The Journal of chemical physics.

Discovery of a general method of solving the Schrödinger and dirac equations that opens a way to accurately predictive quantum chemistry.

Hiroshi Nakatsuji, H. Nakatsuji, 2012, Accounts of chemical research.

Direct local sampling method for solving the Schrödinger equation with the free complement - local Schrödinger equation theory

H. Nakatsuji, H. Nakashima, 2022, Chemical Physics Letters.

Molecules in an electric field. Model for molecular geometry

H. Nakatsuji, T. Yonezawa, Toshiaki Hayakawa, 1981 .

Supplementary Information

G. A. Petersson, P. Kollman, G. Scuseria, 2021 .

Cluster model study on GaAs epitaxial crystal growth by an arsenic molecular beam III. As4 molecular beam

Y. Fukunishi, H. Nakatsuji, 1994 .

Ab initio calculation of geometries and hfs constants of CH3, SiH3 and GeH3 radicals

H. Nakatsuji, K. Ohta, T. Yonezawa, 1982 .

Ferromagnetic Interaction in Organic Radical Ion Salts

H. Nakatsuji, Y. Kai, T. Sugimoto, 1993 .

Accurate Hellmann-Feynman Force Method for the Study of the First and Second Derivatives of Potential Energy Hypersurface

H. Nakatsuji, K. Kanda, 1984 .

Ab initio MO calculations of model molecules for ribozyme reaction including an Mg2+ ion

N. Sugimoto, H. Nakatsuji, M. Sasaki, 1991 .

Electronic structure of dirhodium tetracarboxylate complexes by the AB initio SCF MO method

H. Nakatsuji, J. Ushio, T. Yonezawa, 1981 .

Force and density study of the chemical reaction process OH2+H+→OH3 +

H. Nakatsuji, T. Koga, T. Yonezawa, 1980 .

Multiphoton ionization of Rb2 in the wavelength range 620-670 nm

H. Nakatsuji, M. Ehara, R. Yokoyama, 1992 .

Distinctive observation of valence-band electron direct-tunneling current in a nanometer-thick silicon oxide film on monocrystalline silicon

Yasuhisa Omura, Hiroshi Nakatsuji, Y. Omura, 1999 .

[Comparison of digital subtraction angiography, CT angiography, and ultrasonic Doppler examination in the evaluation of penile arterial lesions].

H. Nakatsuji, A. Numata, K. Lee, 2001, Nihon Hinyokika Gakkai zasshi. The japanese journal of urology.

An Improved Theory for Direct-Tunneling Current Characterization in a Metal-Oxide-Semiconductor System with Nanometer-Thick Silicon Dioxide Film

Y. Omura, H. Nakatsuji, 2000 .

Effect of ion-exchanged alkali metal cations on the photolysis of 2-pentanone included within ZSM-5 zeolite cavities: a study of ab initio molecular orbital calculations

H. Nakatsuji, M. Anpo, H. Yamashita, 2001 .

Temperature and angular dependences of upper critical fields for the layer structure superconductor 2H-NbSe2

H. Nakatsuji, K. Noto, N. Kobayashi, 1976 .

Ab initio molecular orbital model of scanning tunneling microscopy. Benzene and benzene adsorbed on a Ag surface

H. Nakatsuji, H. Nakai, M. Hidaka, 1997 .

Electronic structures and reactivities of metal-carbon multiple bonds; Schrock-type metal carbene and metal carbyne complexes

H. Nakatsuji, J. Ushio, T. Yonezawa, 1984 .

Ab initio molecular orbital model of scanning tunneling microscopy

H. Nakatsuji, H. Nakai, T. Fujita, 1996 .

Force concept for predicting the geometries of molecules in an external electric field

H. Nakatsuji, Y. Honda, 1998 .

Cluster model study on GaAs epitaxial crystal growth by arsenic molecular beam: I. As2 adsorption on a GaAs surface

Y. Fukunishi, H. Nakatsuji, 1993 .

Multi-References Cluster Expansion Theory and an Interaction of Hydrogen Molecule with Palladium

H. Nakatsuji, M. Hada, 1986 .

Experimental and theoretical study on cation radicals of cyclopropane, cyclobutane and cyclopentane

H. Nakatsuji, H. Kubodera, K. Ohta, 1983 .

CASSCF study of bonding in NiCO and FeCO

H. Nakatsuji, Xin Xu, M. Ehara, 1999 .

A mechanism for the palladium-catalyzed regioselective silaboration of allene: A theoretical study

H. Nakatsuji, M. Ehara, M. Murakami, 2008 .

Accuracy of Td-DFT in the Ultraviolet and Circular Dichroism Spectra of Deoxyguanosine and Uridine.

H. Nakatsuji, T. Miyahara, 2018, The journal of physical chemistry. A.

Circular dichroism spectra of uridine derivatives: ChiraSac study.

H. Nakatsuji, T. Wada, T. Miyahara, 2014, The journal of physical chemistry. A.

Electronic structure of carbonium ions. Alkyl cations and protonated hydrocarbons

H. Nakatsuji, T. Yonezawa, H. Kato, 1968 .

Synthesis and Photoreaction of 1,2,3,4-Tetra-t-butylnaphthalene: A Highly Crowded Naphthalene Derivative and Its Valenceisomers

H. Nakatsuji, S. Miki, Z. Yoshida, 1992 .

Cluster expansion of the wave function. Valence and Rydberg excitations and ionizations of benzene

H. Nakatsuji, O. Kitao, 1984 .

Ab initio electronic structure of the rhodium-rhodium bond in dirhodium tetracarboxylate complexes and their cations

H. Nakatsuji, J. Ushio, T. Yonezawa, 1983 .

Does a silylene-metal complex exist?

H. Nakatsuji, J. Ushio, T. Yonezawa, 1983 .

Semi-empirical Unrestricted SCF-MO Treatment for Valence Electron Systems. I. Application to Small Doublet Radicals

H. Nakatsuji, T. Kawamura, T. Yonezawa, 1969 .

High coordinate germanium and tin complexes in the allylation reactions of aldehydes

H. Nakatsuji, H. Yokono, M. Hada, 1993 .

Electronic structures of dative metal-metal bonds; Ab initio molecular orbital calculations of (OC)5Os-M(CO)5 (M = tungsten, chromium) in comparison with (OC)5M-M(CO)5 (M = rhenium, manganese)

H. Nakatsuji, M. Hada, A. Kawashima, 1992 .

Ab initio theoretical study on the reactions of a hydrogen molecule with small platinum clusters: A model for chemisorption on a Pt surface

H. Nakatsuji, Y. Matsuzaki, T. Yonezawa, 1988 .

An initio electronic structures and reactivities of metal carbene complexes; Fischer-type compounds (CO)5Cr=CH(OH) and (CO)4Fe=CH(OH)

H. Nakatsuji, J. Ushio, T. Yonezawa, 1983 .

Theoretical study on the chemisorption and the surface reaction of HCOOH on a MgO(001) surface

K. Domen, H. Nakatsuji, M. Hada, 1995 .

Theoretical study on the electronic spectrum of TcO4−

H. Nakatsuji, H. Nakai, J. Hasegawa, 1995 .

Interaction of a hydrogen molecule with palladium

H. Nakatsuji, M. Hada, 1985 .

Theoretical study of the metal chemical shift in nuclear magnetic resonance. Silver, cadmium, copper, and zinc complexes

H. Nakatsuji, H. Nakatsuji, K. Kand, 1984 .

Anisotropy of the Indirect Nuclear Spin-Spin Coupling Constants. III. Problems in the Structure Determination of the Molecule Dissolved in a Nematic Solvent

H. Nakatsuji, I. Morishima, T. Yonezawa, 1971 .

Description of two- and many-electron processes by the SAC-CI method

Hiroshi Nakatsuji, H. Nakatsuji, 1991 .

Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories

Hiroshi Nakatsuji, H. Nakatsuji, 1979 .

Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories

Hiroshi Nakatsuji, H. Nakatsuji, 1979 .

Cluster expansion of the wavefunction. Symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory

Kimihiko Hirao, K. Hirao, H. Nakatsuji, 1978 .

Cluster expansion of the wavefunction. Pseduo-orbital theory applied to spin correlation

Hiroshi Nakatsuji, H. Nakatsuji, Kazuyuki Hirao, 1977 .

Spin polarization and spin delocalization in unrestricted hartree-fock method

Y. Yonezawa, H. Nakatsuji, T. Kawamura, 1968 .

A Semi-Empirical Unrestricted SCF MO Method for Valence Electron Systems

H. Nakatsuji, T. Kawamura, T. Yonezawa, 1967 .

Semi-empirical Unrestricted SCF-MO Treatment for Valence Electron Systems. II. The Angular Dependence of the Methyl Group hfs Constants

H. Nakatsuji, T. Yonezawa, H. Kato, 1970 .

Modifications for ab initio calculations of the moderately large-embedded-cluster model. Hydrogen adsorption on a lithium surface

Y. Fukunishi, H. Nakatsuji, 1992 .

Symmetry adapted cluster‐configuration interaction study on the excited and ionized states of TiBr4 and TiI4

H. Nakatsuji, M. Ehara, 1994 .

Correlation between metal NMR physical quantities and structures of metal complexes. I. 109Ag NMR spectroscopy of aqueous silver ions coordinated with nitroxide radical

H. Nakatsuji, K. Deguchi, K. Matsushita, 1985 .

Intramolecular Spin-Spin Exchange in Cation Radicals of Tetrathiafulvalene Derivatives Substituted with Imino Pyrolidine- and Piperidine-1-oxyls

H. Nakatsuji, T. Sugimoto, M. Nakai, 1993 .

Theoretical study on molecular and dissociative chemisorptions of an O2 molecule on an Ag surface: dipped adcluster model combined with symmetry-adapted cluster-configuration interaction method

Hiroshi Nakatsuji, Hiromi Nakai, H. Nakatsuji, 1990 .

Different Magnetic Properties of Charge-Transfer Complexes and Cation Radical Salts of Tetrathiafulvalene Derivatives Substituted with Imino Pyrolidine- and Piperidine-1-oxyls

H. Nakatsuji, T. Sugimoto, M. Nakai, 1993 .

Structure and reactivity of .alpha.,.beta.-unsaturated ethers. Acid-catalyzed hydrolysis of alkenyl alkyl ethers

H. Nakatsuji, T. Fueno, J. Furukawa, 1967 .

Origin of color tuning in human red, green, and blue cone pigments: SAC-CI and QM/MM study

H. Nakatsuji, J. Hasegawa, K. Fujimoto, 2008 .

Theoretical Studies on the Color-Tuning Mechanism in Retinal Proteins.

Jun-Ya Hasegawa, Hiroshi Nakatsuji, Shigehiko Hayashi, 2007, Journal of chemical theory and computation.

On the color-tuning mechanism of Human-Blue visual pigment: SAC-CI and QM/MM study

Hiroshi Nakatsuji, Shigehiko Hayashi, Kazuhiro Fujimoto, 2006 .

Color Tuning in Human Cone Visual Pigments: The Role of the Protein Environment

H. Nakatsuji, J. Hasegawa, K. Fujimoto, 2012 .

Theoretical study of the fluorine-fluorine nuclear spin coupling constants. II. Stereochemical dependences

K. Hirao, H. Nakatsuji, H. Kato, 1973 .

Peralkylated Tetrasilanes: Conformational Dependence of the Photoelectron Spectrum

H. Nakatsuji, M. Ehara, J. Michl, 2002 .

CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study

H. Nakatsuji, M. Hada, N. U. Zhanpeisov, 1996 .

Electronic excitation spectra of furan and pyrrole: Revisited by the symmetry adapted cluster–configuration interaction method

H. Nakatsuji, M. Ehara, J. Meller, 2000 .

MAGNETIC PROPERTIES IN CHARGE-TRANSFER COMPLEXES OF HIGH-SYMMETRY ORGANIC ACCEPTORS

H. Nakatsuji, Y. Kai, N. Kasai, 1992 .

Electronic circular dichroism spectrum of uridine studied by the SAC–CI method

Hiroshi Nakatsuji, H. Nakatsuji, J. Hasegawa, 2006 .

SAC-CI theoretical study on the excited states of lumiflavin: Structure, excitation spectrum, and solvation effect

H. Nakatsuji, J. Hasegawa, S. Bureekaew, 2007 .

Ab initio study of lower energy phenol -water(1 <= n <= 4) complexes: Interpretation of two distinct infrared patterns in spectra of phenol-water tetramer

H. Nakatsuji, E. Kryachko, 2002 .

Dipped adcluster model for chemisorption and catalytic reactions

Hiroshi Nakatsuji, H. Nakatsuji, 1997 .

Self-Condensation Reaction of Lithium (Alkoxy)silylenoid: A Model Study by ab Initio Calculation

H. Nakatsuji, K. Tamao, M. Hada, 1998 .

Anisotropy of the indirect nuclear spin-spin coupling constant. II. Treatment by the finite-perturbation method

H. Nakatsuji, T. Yonezawa, H. Kato, 1970 .

Electronic excitation spectra of doublet anion radicals of cyanobenzene and nitrobenzene derivatives: SAC-CI theoretical studies†

H. Nakatsuji, H. Nakashima, T. Shida, 2015 .

Force in SCF theories. Test of the new method

H. Nakatsuji, M. Hada, T. Yonezawa, 1982 .

Valence ionized states of iron pentacarbonyl and eta5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy.

H. Nakatsuji, M. Ehara, K. Ohno, 2010, The Journal of chemical physics.

Force in SCF theories. combination with the effective-core potential method

H. Nakatsuji, M. Hada, T. Yonezawa, 1983 .

Force in SCF Theories. First and second derivatives of the potential energy hypersurface of chemical reaction systems

H. Nakatsuji, M. Hada, T. Yonezawa, 1983 .

Photoelectron spectrum of NO2−: SAC‐CI gradient study of vibrational‐rotational structures

Tomoo Miyahara, Hiroshi Nakatsuji, H. Nakatsuji, 2018, J. Comput. Chem..

Electronic excitations of the green fluorescent protein chromophore in its protonation states: SAC/SAC‐CI study

H. Nakatsuji, M. Ehara, J. Hasegawa, 2003, J. Comput. Chem..

Energy gradient method for the ground, excited, ionized, and electron-attached states calculated by the SAC (symmetry-adapted cluster)/SAC–CI (configuration interaction) method

Hiroshi Nakatsuji, Takahito Nakajima, H. Nakatsuji, 1999 .

Calculation of hyperfine splitting constants with Slater‐type cusp basis by the symmetry adapted cluster‐configuration interaction theory

H. Nakatsuji, M. Izawa, 1989 .

Calculation of isotropic hyperfine coupling constants by the symmetry adapted cluster expansion configuration interaction theory

H. Nakatsuji, T. Momose, T. Shida, 1988 .

Symmetry-dependent vibrational excitation in N 1s photoionization of N2: experiment and theory.

M. Hoshino, H. Nakatsuji, M. Ehara, 2006, The Journal of chemical physics.

Symmetry-resolved vibrational spectra of carbon K-shell photoelectron satellites in carbon monoxides : Experiment and theory

Takashi Tanaka, M. Hoshino, H. Nakatsuji, 2005 .

Theoretical fine spectroscopy with symmetry adapted cluster-configuration interaction general-R method: first-row K-shell ionizations and their satellites.

H. Nakatsuji, M. Ehara, K. Kuramoto, 2005, The Journal of chemical physics.

Cluster modeling of metal oxides: the influence of the surrounding point charges on the embedded cluster

H. Nakatsuji, Xin Xu, M. Ehara, 1998 .

Excited States of Free Base Phthalocyanine Studied by the SAC-CI Method

Hiroshi Nakatsuji, Kazuo Toyota, H. Nakatsuji, 1997 .

[Treatment of phimosis with betamethasone ointment in children].

H. Nakatsuji, Y. Kawanishi, A. Numata, 2001, Nihon Hinyokika Gakkai zasshi. The japanese journal of urology.

Semi-empirical and practical model for low-electric field direct tunneling current estimation in nanometer-thick SiO2films

Y. Omura, H. Nakatsuji, A. Shimizu, 2000 .

Screening of ischemic heart disease with cavernous artery blood flow in erectile dysfunctional patients

H. Nakatsuji, Y. Kawanishi, A. Numata, 2001, International Journal of Impotence Research.

Analytical evaluations of exponentially correlated unlinked one-center, three- and four-electron integrals

H. Nakatsuji, Cong Wang, H. Nakashima, 2012 .

Absorption spectra of nucleic acid bases studied by the symmetry-adapted-cluster configuration-interaction (SAC-CI) method

Tomoo Miyahara, Hiroshi Nakatsuji, H. Nakatsuji, 2011 .

SOLVING THE NON-BORN–OPPENHEIMER SCHRÖDINGER EQUATION FOR THE HYDROGEN MOLECULAR ION WITH THE FREE COMPLEMENT METHOD. II. HIGHLY ACCURATE ELECTRONIC, VIBRATIONAL, AND ROTATIONAL EXCITED STATES

H. Nakatsuji, Y. Hijikata, H. Nakashima, 2013 .

Accurate solutions of the Schrödinger and Dirac equations of H2+, HD+, and HT+: With and without Born–Oppenheimer approximation and under magnetic field

Hiroshi Nakatsuji, Hiroyuki Nakashima, H. Nakatsuji, 2012 .

Free-complement local-Schrödinger-equation method for solving the Schrödinger equation of atoms and molecules: basic theories and features.

H. Nakatsuji, H. Nakashima, 2015, The Journal of chemical physics.

Relativistic effects in K-shell ionizations: SAC-CI general-R study based on the DK2 Hamiltonian

H. Nakatsuji, M. Ehara, K. Kuramoto, 2009 .

SAC and SAC-CI calculations of excitation and circular dichroism spectra of straight-chain and cyclic dichalcogens.

Hiroshi Nakatsuji, Junji Seino, Masahiko Hada, 2006, The journal of physical chemistry. A.

Structure of phytochromobilin in the Pr and Pfr forms : SAC-CI theoretical study

H. Nakatsuji, J. Hasegawa, K. Fujimoto, 2005 .

Iterative Cl general singles and doubles (ICIGSD) method for calculating the exact wave functions of the ground and excited states of molecules.

H. Nakatsuji, M. Ehara, 2005, The Journal of chemical physics.

Ionized and excited states of ferrocene: Symmetry adapted cluster–configuration–interaction study

Hiroshi Nakatsuji, Kazuya Ishimura, Masahiko Hada, 2002 .

SAC-CI Calculations of the Excited and Ionized States of Conjugated Molecules

H. Nakatsuji, O. Kitao, M. Komori, 1989 .

Exponentially generated wave functions and excited states of benzene

H. Nakatsuji, 1987 .

Cluster expansion of the wave function. Potential energy curves of the ground and excited states of CO

H. Nakatsuji, O. Kitao, 1986 .

Cluster expansion of the wave function. Ionization and excitation spectra of no radical studied by the SAC and SAC-CI theory

H. Nakatsuji, 2009 .

Structure of the exact wave function. II. Iterative configuration interaction method

Hiroshi Nakatsuji, Ernest R. Davidson, E. Davidson, 2001 .

Cluster expansion of the wave function. Electron correlations in singlet and triplet excited states, ionized states, and electron attached states by SAC and SAC–CI theories†

K. Hirao, H. Nakatsuji, 1981 .

Investigation of the electronic spectra and excited-state geometries of poly(para-phenylene vinylene) (PPV) and poly(para-phenylene) (PP) by the symmetry-adapted cluster configuration interaction (SAC-CI) method.

H. Nakatsuji, M. Ehara, B. Saha, 2007, The journal of physical chemistry. A.

Free complement sij -assisted rij theory: Variational calculation of the quintet state of a carbon atom

H. Nakatsuji, H. Nakashima, 2020 .

Catalytic Reactions of Transition Metal Clusters and Surfaces From Ab-Initio Theory

H. Nakatsuji, H. Nakai, M. Hada, 1992 .

Electron transfer in the c‐type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis: ab initio theoretical study

H. Nakatsuji, Y. Ohtsuka, K. Ohkawa, 2001 .

Roles of proteins in the electron transfer in the photosynthetic reaction center of Rhodopseudomonas viridis: bacteriopheophytin to ubiquinone

Hiroshi Nakatsuji, Hiroyuki Ito, H. Nakatsuji, 2001, J. Comput. Chem..

General Coalescence Conditions for the Exact Wave Functions: Higher-Order Relations for Coulombic and Non-Coulombic Systems

H. Nakatsuji, H. Nakashima, Y. Kurokawa, 2016 .

General coalescence conditions for the exact wave functions. II. Higher-order relations for many-particle systems.

H. Nakatsuji, H. Nakashima, Y. Kurokawa, 2014, The Journal of chemical physics.

General coalescence conditions for the exact wave functions: higher-order relations for two-particle systems.

H. Nakatsuji, H. Nakashima, Y. Kurokawa, 2013, The Journal of chemical physics.

Structure of the exact wave function

Hiroshi Nakatsuji, H. Nakatsuji, 2000 .

Free Complement Method for Solving the Schrödinger Equation: How Accurately Can We Solve the Schrödinger Equation

H. Nakatsuji, H. Nakashima, 2009 .

Solving the Schrodinger equation for helium atom and its isoelectronic ions with the free iterative complement interaction (ICI) method.

Hiroshi Nakatsuji, Hiroyuki Nakashima, H. Nakatsuji, 2007, The Journal of chemical physics.

Solving the Schrödinger and Dirac equations of hydrogen molecular ion accurately by the free iterative complement interaction method.

H. Nakatsuji, H. Nakashima, A. Ishikawa, 2008, The Journal of chemical physics.

Theoretical Surface Spectroscopy of NO on the Pt(111) Surface with the DAM (Dipped Adcluster Model) and the SAC-CI (Symmetry-Adapted-Cluster Configuration-Interaction) Method.

Hiroshi Nakatsuji, Norihiko Matsumune, H. Nakatsuji, 2005, Journal of chemical theory and computation.

Synthesis and property of [6]-1,4-cyclophaneanthraquinone: A novel anthraquinone derivative undergoing photovalence isomerization

H. Nakatsuji, S. Miki, Ryosuke Shimizu, 1992 .

Chemiexcitation of Naphthacenequinone Derivative via the Thermal Cycloreversion of the Corresponding hemi-Dewar-naphthacenequinone.

H. Nakatsuji, S. Miki, Z. Yoshida, 1992 .

Vibration-induced suppression of valence-Rydberg mixing in the O 1s -> ns sigma Rydberg series in N2O

M. Hoshino, H. Nakatsuji, M. Ehara, 2008 .

Theoretical study on the photostimulated desorption of CO from a Pt surface

H. Nakatsuji, H. Nakai, K. Fukutani, 1996 .

Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells

J. V. Ortiz, G. A. Petersson, K., 2020 .

Excited states of GFP chromophore and active site studied by the SAC‐CI method: Effect of protein‐environment and mutations

Jun-Ya Hasegawa, Tomoo Miyahara, Hiroshi Nakatsuji, 2007, J. Comput. Chem..

Electrostatic Force Study with Floating Wave Function. Comparative Study on the Origins of the Molecular Shapes of CH3+ and NH3

H. Nakatsuji, T. Yonezawa, K. Matsuda, 1978 .

Electrostatic force study with floating wavefunction. Shape of the H2O molecule

H. Nakatsuji, K. Matsuda, T. Yonezawa, 1978 .

The Hellmann-Feynman theorem applied to long-range forces

H. Nakatsuji, T. Koga, 1976 .

First-principles molecular dynamics study of acetylene adsorption on the Si(001) surface

H. Nakatsuji, Y. Imamura, T. Yamasaki, 1995 .

Photophysical properties and vibrational structure of ladder-type penta p-phenylene and carbazole derivatives based on SAC-CI calculations

H. Nakatsuji, M. Ehara, Potjaman Poolmee, 2011 .

Theoretical study of the hydrogen chemisorption on a ZnO surface

Y. Fukunishi, H. Nakatsuji, 1992 .

Potential energy curves of dioxygen anion species, O-2 and O2-2

H. Nakatsuji, H. Nakai, 1992 .

H. Nakatsuji, H. Sugiyama, T. Miyahara, 2016, The journal of physical chemistry. A.

Dipped adcluster model for chemisorptions and catalytic reactions on a metal surface: Image force correction and applications to Pd-O2 adclusters

Y. Fukunishi, H. Nakatsuji, H. Nakai, 1991 .

Cluster quantum-chemical MINDO/3 study of HCOOH interactions with nonpolar (1010) surface of ZnO

H. Nakatsuji, M. Hada, Masami Yoshimoto, 1997 .

Cluster quantum-chemical MINDO/3 study of the nature of hydroxyl groups on a calcium oxide surface

H. Nakatsuji, M. Hada, N. Zhanpeisov, 1996 .

Nonequilibrium solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model.

Masahiro Ehara, Hiroshi Nakatsuji, Roberto Cammi, 2011, The Journal of chemical physics.

Frontiers of Quantum Chemistry

Y. Ozaki, H. Nakatsuji, M. Wójcik, 2018 .

Theoretical Study of the Excited States of Chlorin, Bacteriochlorin, Pheophytin a, and Chlorophyll a by the SAC/SAC-CI Method

Hiroshi Nakatsuji, Masahiko Hada, H. Nakatsuji, 1998 .

Development Of Sac-Ci General- R Method For Theoretical Fine Spectroscopy

H. Nakatsuji, M. Ehara, 2010 .

Density matrix variational theory: Strength of Weinhold-Wilson inequalities

H. Nakatsuji, Maho Nakata, M. Ehara, 2003 .

Anisotropy and temperature dependence ofHc2 in layer superconductor: Pure and Fe-doped 2H−NbSe2

H. Nakatsuji, K. Noto, N. Toyota, 1977 .

DIRECT DETERMINATION OF THE QUANTUM-MECHANICAL DENSITY MATRIX USING THE DENSITY EQUATION. II.

H. Nakatsuji, Koji Yasuda, 1997 .

Relativistic free complement method for correctly solving the Dirac equation with the applications to hydrogen isoelectronic atoms

H. Nakatsuji, H. Nakashima, 2011 .

Direct determination of second-order density matrix using density equation: Open-shell system and excited state

H. Nakatsuji, Maho Nakata, M. Ehara, 2000 .

General SCF operator satisfying correct variational condition

K. Hirao, H. Nakatsuji, 1973 .

Cluster expansion of the wave function. Electron correlations in the ground state, valence and Rydberg excited states, ionized states, and electron attached states of formaldehyde by SAC and SAC–CI theories

K. Hirao, H. Nakatsuji, K. Ohta, 1981 .

Solving the Schrödinger equation of atoms and molecules with the free-complement chemical-formula theory: First-row atoms and small molecules.

H. Nakatsuji, H. Nakashima, Y. Kurokawa, 2018, The Journal of chemical physics.

The π-Type Conjugation in the Cyclopropylmethyl Cation

H. Nakatsuji, T. Yonezawa, H. Kato, 1966 .

Relativistic study of nuclear magnetic shielding constants: mercury dihalides

Hiroshi Nakatsuji, Masahiko Hada, H. Nakatsuji, 1996 .

Adsorption and disproportionation reaction of OH on Ag surfaces: dipped adcluster model study

H. Nakatsuji, Zhenming Hu, 1999 .

XPS of oxygen atoms on Ag(111) and Ag(110) surfaces: Accurate study with SAC/SAC‐CI combined with dipped adcluster model

Hiroshi Nakatsuji, Atsushi Ishikawa, H. Nakatsuji, 2013, J. Comput. Chem..

Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals.

P. Piecuch, H. Nakatsuji, M. Ehara, 2007, The Journal of chemical physics.

Basis set dependence of magnetic shielding constant calculated by the Hartree-Fock/finite perturbation method

Hiroshi Nakatsuji, Masahiko Hada, Manabu Sugimoto, 1996 .

LiH potential energy curves for ground and excited states with the free complement local Schrödinger equation method

H. Nakatsuji, A. Bande, H. Nakashima, 2010 .

Efficient antisymmetrization algorithm for the partially correlated wave functions in the free complement-local Schrödinger equation method.

H. Nakatsuji, H. Nakashima, 2013, The Journal of chemical physics.

Dirac–Fock calculations of magnetic shielding constants: hydrogen molecule and hydrogen halides

Hiroshi Nakatsuji, Masahiko Hada, H. Nakatsuji, 1999 .

[Microsurgical penile revascularization in patients with pure arteriogenic erectile dysfunction].

H. Nakatsuji, Y. Kawanishi, A. Numata, 2000, Nihon Hinyokika Gakkai zasshi. The japanese journal of urology.

Study of Lower Energy Phenol-Water 1 e n e 4 Complexes : Interpretation of Two Distinct Infrared Patterns in Spectra of Phenol-Water Tetramer †

H. Nakatsuji, E. Kryachko, 2022 .

On the O2 binding of Fe–porphyrin, Fe–porphycene, and Fe–corrphycene complexes

Jun-Ya Hasegawa, Hiroshi Nakatsuji, Hiroyuki Nakashima, 2006, J. Comput. Chem..

On the reversible O2 binding of the Fe–porphyrin complex

Jun-Ya Hasegawa, Hiroshi Nakatsuji, Hiroyuki Nakashima, 2006, J. Comput. Chem..

First-principles molecular dynamics study of CO adsorption on / the Si 001 surface

H. Nakatsuji, T. Kubo, Y. Imamura, 1998 .

Theoretical Study on the Reaction Mechanism and Regioselectivity of Silastannation of Acetylenes with a Palladium Catalyst

H. Nakatsuji, M. Hada, M. Murakami, 1994 .

Excited states of porphyrin isomers and porphycene derivatives: a SAC-CI study.

M. Frisch, H. Nakatsuji, S. Neya, 2005, The journal of physical chemistry. A.

Solving the Schrödinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory.

H. Nakatsuji, H. Nakashima, 2015, The Journal of chemical physics.

Solving the Schrödinger equation of atoms and molecules without analytical integration based on the free iterative-complement-interaction wave function.

H. Nakatsuji, H Nakatsuji, H Nakashima, 2007, Physical review letters.

Solving the Schrödinger equation of atoms and molecules: Chemical-formula theory, free-complement chemical-formula theory, and intermediate variational theory.

H. Nakatsuji, H. Nakashima, Y. Kurokawa, 2018, The Journal of chemical physics.

Excitation and circular dichroism spectra of (−)‐(3aS, 7aS)‐2‐chalcogena‐trans‐hydrindans(Ch = S, Se, Te): SAC and SAC‐CI calculations

Hiroshi Nakatsuji, Masahiko Hada, Yasushi Honda, 2008, J. Comput. Chem..

Theoretical Study on the Molecular and Dissociative Adsorptions of H2 on a ZrO2 Surface

K. Domen, H. Nakatsuji, K. Nagata, 1994 .

DIRECT DETERMINATION OF THE DENSITY MATRIX USING THE DENSITY EQUATION : POTENTIAL ENERGY CURVES OF HF, CH4, BH3, NH3, AND H2O

H. Nakatsuji, Maho Nakata, M. Ehara, 1999 .

9: Using non-invasive synchrotronbased analytical techniques in animal nutrition: a novel approach

YU Peng, H. Nakatsuji, B. Wood, 2019, Poultry and pig nutrition.

Geometric double‐perturbation expansion of the coupled Hartree‐Fock second‐order energy

H. Nakatsuji, J. I. Musher, 1974 .

Electrostatic force theory for a molecule and interacting molecules. I. Concept and illustrative applications

Hiroshi Nakatsuji, H. Nakatsuji, 1973 .

Relative coordinate representation for long-range interactions

H. Nakatsuji, T. Koga, 1976 .

Variational principles which are functionals of electron density

H. Nakatsuji, R. Parr, 1975 .

Cluster expansion of the wavefunction. Structure of the closed‐shell orbital theory

Kimihiko Hirao, K. Hirao, H. Nakatsuji, 1978 .

Inverse Schrödinger equation and the exact wave function

Hiroshi Nakatsuji, H. Nakatsuji, 2002 .

Excited States and Electron-transfer Mechanism in the Photosynthetic Reaction Center of Rhodobactor sphaeroides: SAC-CI Theoretical Study

H. Nakatsuji, J. Hasegawa, 2005 .

Analytical energy gradient of the ground, excited, ionized and electron-attached states calculated by the SAC/SAC-CI method

Hiroshi Nakatsuji, Takahito Nakajima, H. Nakatsuji, 1997 .

ELECTRON-CLOUD FOLLOWING AND PRECEDING AND THE SHAPES OF MOLECULES

H. Nakatsuji, 2002 .

ELECTROSTATIC FORCE THEORY FOR A MOLECULE AND INTERACTING MOLECULES. 7. AB INITIO VERIFICATION OF THE FORCE CONCEPTS BASED ON THE FLOTATING WAVE FUNCTIONS OF AMMONIA, METHYL(1+) ION, AND AMMONIA(1+) ION

H. Nakatsuji, T. Yonezawa, S. Kanayama, 1978 .

Ground and excited states of singlet, cation doublet, and anion doublet states of o-benzoquinone: a theoretical study.

Masahiro Ehara, Hiroshi Nakatsuji, Masahiko Hada, 2007, The journal of physical chemistry. A.

Aza-substitution effect on the Q-band excitations of free-base porphin, chlorin, and bacteriochlorin: SAC-CI theoretical study

H. Nakatsuji, J. Hasegawa, Takayuki Kimura, 2005 .

Exponentially generated wave functions

Hiroshi Nakatsuji, H. Nakatsuji, 1985 .

Inverse Hamiltonian method assisted by the complex scaling technique for solving the Dirac-Coulomb equation: Helium isoelectronic atoms

H. Nakatsuji, H. Nakashima, 2020 .

Direct determination of the quantum-mechanical density matrix using the density equation.

Yasuda, H. Nakatsuji, Nakatsuji, 1996, Physical review letters.

Relativistic study of nuclear magnetic shielding constants: tungsten hexahalides and tetraoxide

Hiroshi Nakatsuji, Masahiko Hada, H. Nakatsuji, 1996 .

Analytical energy gradients of the excited, ionized and electron-attached states calculated by the SAC-CI general-R method

Masahiro Ehara, Hiroshi Nakatsuji, Kazuo Toyota, 2001 .

Full configuration-interaction calculations with the simplest iterative complement method: Merit of the inverse Hamiltonian

Hiroshi Nakatsuji, H. Nakatsuji, 2011 .

Structure of the exact wave function. IV. Excited states from exponential ansatz and comparative calculations by the iterative configuration interaction and extended coupled cluster theories

H. Nakatsuji, 2002 .

Excited states of four hemes in a c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis: SAC-CI calculations

H. Nakatsuji, M. Hada, K. Ohkawa, 2001 .

The outer valence ionization energies of thiazyl cyanide

H. Nakatsuji, J. Hasegawa, P. Tomasello, 1998 .

Practical model for low electric field direct-tunnelling current characteristics in nanometer-thick oxide films

Y. Omura, H. Nakatsuji, 1999 .

Second-order perturbative approximation to the SAC/SAC-CI method

H. Nakatsuji, T. Nakajima, 1999 .

Free-complement local-Schrödinger-equation method for solving the Schrödinger equation of atoms and molecules: basic theories and features.

H. Nakatsuji, H. Nakashima, 2015, The Journal of chemical physics.

Solving the Schrödinger equation of atoms and molecules without analytical integration based on the free iterative-complement-interaction wave function.

H. Nakatsuji, H. Nakashima, Y. Kurokawa, 2007, Physical review letters.

Analytical energy gradient of the symmetry-adapted-cluster configuration-interaction general-R method for singlet to septet ground and excited states.

M. Frisch, H. Nakatsuji, M. Ehara, 2004, The Journal of chemical physics.

53. A Method of Cross Talk Separation Using FACTOR ANALYSIS : Study of Processing

Hiroshi Nakatsuji, Toshio Fukuda, Kazuhiro Watanabe, 1991 .

Electronic excitation spectra of furan and pyrrole: Revisited by the symmetry adapted cluster–configuration interaction method

H. Nakatsuji, M. Ehara, J. Meller, 2000 .

Cluster model study on GaAs epitaxial crystal growth by arsenic molecular beam : II. Mechanism involving a GaAs2 intermediate cluster

Y. Fukunishi, H. Nakatsuji, 1993 .

Equation for the direct determination of the density matrix: Time-dependent density equation and perturbation theory

H. Nakatsuji, 1999 .

Regular article Equation for the direct determination of the density matrix: Time-dependent density equation and perturbation theory*

H. Nakatsuji, 1999 .

Quasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts

Hiroshi Nakatsuji, Jian Wan, Ryoichi Fukuda, 2001, J. Comput. Chem..

Quasi-Relativistic Study of 199 Hg Nuclear Magnetic Shielding Constants of Dimethylmercury, Disilylmercury and Digermylmercury

H. Nakatsuji, M. Hada, R. Fukuda, 2001 .

Heterolytic Adsorption of H2 on ZnO(101̄0) Surface: An ab initio SPC Cluster Model Study

H. Nakatsuji, Xin Xu, M. Ehara, 1999 .

Structure of the exact wave function. III. Exponential ansatz

H. Nakatsuji, 2001 .

Ultrafast Photoprotective Properties of the Sunscreening Agent Octocrylene References and Links

G. A. Petersson, G. Scuseria, C. Ballaré, 2022 .