Hiroshi Nakatsuji

发表

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

Hiroshi Nakatsuji, Toshio Fukuda, Kazuhiro Watanabe, 1991 .

On the reversible O2 binding of the Fe–porphyrin complex

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

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.

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..

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

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

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

Hiroshi Nakatsuji, Hiroyuki Nakashima, Atsushi Ishikawa, 2012, 2012 SC Companion: High Performance Computing, Networking Storage and Analysis.

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..

A multicore QM/MM approach for the geometry optimization of chromophore aggregate in protein

Hiroshi Nakatsuji, Kazuhiro Fujimoto, Ben Swerts, 2009, J. Comput. Chem..

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

Hiroshi Nakatsuji, Yuhki Ohtsuka, Kazufumi Ohkawa, 2001, J. Comput. Chem..

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..

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

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

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

Hiroshi Nakatsuji, Hiroyuki Nakashima, Atsushi Ishikawa, 2012, 2012 SC Companion: High Performance Computing, Networking Storage and Analysis.

Electronic excited states of macrocyclic compounds: direct SAC-CI study

Masahiro Ehara, Hiroshi Nakatsuji, Ryoichi Fukuda, 2011, ICCS.

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

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

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..

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 .

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

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

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

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

Exploring Photobiology and Biospectroscopy with the Sac-Ci (Symmetry-Adapted Cluster-Configuration Interaction) Method

Hiroshi Nakatsuji, H. Nakatsuji, J. Hasegawa, 2008 .

Scaled Schrödinger equation and the exact wave function.

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

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

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

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

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

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 .

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.

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

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

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

Hiroshi Nakatsuji, Hajime Takashima, Masahiko Hada, 1995 .

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 .

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 .

Relativistic study of nuclear magnetic shielding constants: hydrogen halides

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

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.

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 .

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 .

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.

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: Symmetry-adapted-cluster (sac) theory for excited states

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

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

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

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.

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 .

Relativistic study of nuclear magnetic shielding constants: mercury dihalides

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

Structure of the exact wave function

Hiroshi Nakatsuji, H. Nakatsuji, 2000 .

Exponentially generated wave functions

Hiroshi Nakatsuji, H. Nakatsuji, 1985 .

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 .

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 .

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

Hiroshi Nakatsuji, Takahito Nakajima, Hajime Takashima, 1995 .

Gauge‐invariant basis sets for magnetic property calculations

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

Inverse Schrödinger equation and the exact wave function

Hiroshi Nakatsuji, H. Nakatsuji, 2002 .

Excited states and electronic spectra of extended tetraazaporphyrins.

Masahiro Ehara, Hiroshi Nakatsuji, Ryoichi Fukuda, 2010, 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 .

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

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

Ground and Excited States of Hemoglobin CO and Horseradish Peroxidase CO: SAC/SAC-CI Study

Hiroshi Nakatsuji, and Y. Tokita, 1997 .

SPIN-ORBIT EFFECT ON THE MAGNETIC SHIELDING CONSTANT USING THE AB INITIO UHF METHOD

Hiroshi Nakatsuji, Hajime Takashima, Masahiko Hada, 1995 .

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

Masahiro Ehara, Hiroshi Nakatsuji, Masahiko Hada, 2001 .

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 .

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

Masahiro Ehara, Hiroshi Nakatsuji, Masahiko Hada, 2002 .

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 .

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

Hiroshi Nakatsuji, Shigehiko Hayashi, Kazuhiro Fujimoto, 2006 .

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.

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.

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

Hiroshi Nakatsuji, H. Nakatsuji, 1987 .

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

Hiroshi Nakatsuji, Kazuya Ishimura, Masahiko Hada, 2002 .

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

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

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.

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.

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

Hiroshi Nakatsuji, Shigehiko Hayashi, Kazuhiro Fujimoto, 2005 .

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

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

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

Hiroshi Nakatsuji, H. Nakatsuji, 1991 .

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 .

SAC-CI GENERAL-R METHOD: THEORY AND APPLICATIONS TO THE MULTI-ELECTRON PROCESSES

Masahiro Ehara, Hiroshi Nakatsuji, Kazuo Toyota, 2002 .

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

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

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

Hiroshi Nakatsuji, H. Nakatsuji, 1991 .

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

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

SAC-CI Method: Theoretical Aspects and Some Recent Topics

Hiroshi Nakatsuji, H. Nakatsuji, 1997 .

Ground and excited states of linked and fused zinc porphyrin dimers: Symmetry adapted cluster (SAC)—configuration interaction (CI) study

Tomoo Miyahara, Hiroshi Nakatsuji, Naoki Aratani, 2002 .

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

Hiroshi Nakatsuji, H. Nakatsuji, 1973 .

Multireference cluster expansion theory: MR–SAC theory

Hiroshi Nakatsuji, H. Nakatsuji, 1985 .

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.

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

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

Ground and excited states of oxyheme: SAC/SAC-CI study

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

SAC-CI method applied to molecular spectroscopy

Masahiro Ehara, Hiroshi Nakatsuji, H. Nakatsuji, 2005 .

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.

Analytically solving the relativistic Dirac-Coulomb equation for atoms and molecules.

Hiroshi Nakatsuji, Hiroyuki Nakashima, 2005, Physical review letters.

SAC-CI and full-CI calculations for the singlet and triplet excited states of H2O

Hiroshi Nakatsuji, Kimihiko Hirao, Yoshihiro Mizukami, 1991 .

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

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

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.

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

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

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.

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

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

Electronic Mechanisms of Metal Chemical Shifts from Ab Initio Theory

Hiroshi Nakatsuji, H. Nakatsuji, 1993 .

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 .

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

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

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

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

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

Hiroshi Nakatsuji, H. Nakatsuji, 2011 .

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.

How accurately does the free complement wave function of a helium atom satisfy the Schrödinger equation?

Hiroshi Nakatsuji, Hiroyuki Nakashima, 2008, Physical review letters.

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.

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.

Topology of density difference and force analysis

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

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 .

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, Ryoichi Fukuda, Shuhei Fukawa, 2001 .

Dipped adcluster model for chemisorption and catalytic reactions

Hiroshi Nakatsuji, H. Nakatsuji, 1997 .

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 .

Deepening and Extending the Quantum Principles in Chemistry

Hiroshi Nakatsuji, H. Nakatsuji, 2005 .