Hiroshi Nakatsuji
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Computer Science
Hiroshi Nakatsuji's Degrees
- PhD Computer Science University of Tokyo
- Masters Computer Science University of Tokyo
- Bachelors Computer Science University of Tokyo
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(Suggest an Edit or Addition)Hiroshi Nakatsuji's Published Works
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Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Cluster expansion of the wavefunction. Symmetry-adapted-cluster expansion, its variational determination, and extension of open-shell orbital theory (1978) (543)
- Cluster expansion of the wavefunction. Electron correlations in ground and excited states by SAC (symmetry-adapted-cluster) and SAC CI theories (1979) (503)
- Cluster expansion of the wavefunction. Calculation of electron correlations in ground and excited states by SAC and SAC CI theories (1979) (282)
- 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 (1983) (231)
- Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm (2001) (225)
- Equation for the direct determination of the density matrix (1976) (195)
- Description of two- and many-electron processes by the SAC-CI method (1991) (167)
- A generalization of the Davidson's method to large nonsymmetric eigenvalue problems (1982) (166)
- Solving the Schrodinger equation for helium atom and its isoelectronic ions with the free iterative complement interaction (ICI) method. (2007) (140)
- General SCF operator satisfying correct variational condition (1973) (138)
- EXCITED AND IONIZED STATES OF FREE BASE PORPHIN STUDIED BY THE SYMMETRY ADAPTED CLUSTER-CONFIGURATION INTERACTION (SAC-CI) METHOD (1996) (128)
- DIRECT DETERMINATION OF THE QUANTUM-MECHANICAL DENSITY MATRIX USING THE DENSITY EQUATION. II. (1997) (123)
- 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. (2007) (121)
- Theoretical Studies on the Color-Tuning Mechanism in Retinal Proteins. (2007) (118)
- Structure of the exact wave function (2000) (109)
- Vibrationally resolved O 1s photoelectron spectrum of water (2003) (102)
- Cluster expansion of the wave function. Valence and Rydberg excitations and ionizations of pyrrole, furan, and cyclopentadiene (1985) (98)
- Quasirelativistic theory for the magnetic shielding constant. I. Formulation of Douglas-Kroll-Hess transformation for the magnetic field and its application to atomic systems (2003) (96)
- Quasirelativistic theory for magnetic shielding constants. II. Gauge-including atomic orbitals and applications to molecules (2003) (95)
- Cluster expansion of the wavefunction. Pseduo-orbital theory applied to spin correlation (1977) (94)
- SPIN-ORBIT EFFECT ON THE MAGNETIC SHIELDING CONSTANT USING THE AB INITIO UHF METHOD (1995) (93)
- Theoretical study of the metal chemical shift in nuclear magnetic resonance. Silver, cadmium, copper, and zinc complexes (1984) (89)
- Screening of ischemic heart disease with cavernous artery blood flow in erectile dysfunctional patients (2001) (88)
- Formulation and implementation of direct algorithm for the symmetry-adapted cluster and symmetry-adapted cluster-configuration interaction method. (2008) (80)
- Common nature of the electron cloud of a system undergoing change in nuclear configuration (1974) (80)
- Cluster expansion of the wave function. Valence and Rydberg excitations and ionizations of benzene (1984) (78)
- Scaled Schrödinger equation and the exact wave function. (2004) (78)
- Electronic excitation spectra of furan and pyrrole: Revisited by the symmetry adapted cluster–configuration interaction method (2000) (76)
- Cluster expansion of the wavefunction. Pseudo‐orbital theory based on the SAC expansion and its application to the spin density of open‐shell systems (1978) (75)
- Force in scf theories (1980) (74)
- Electrostatic force theory for a molecule and interacting molecules. I. Concept and illustrative applications (1973) (74)
- SAC-CI Method: Theoretical Aspects and Some Recent Topics (1997) (73)
- Excited states of GFP chromophore and active site studied by the SAC‐CI method: Effect of protein‐environment and mutations (2007) (72)
- Theoretical Study of the Excited States of Chlorin, Bacteriochlorin, Pheophytin a, and Chlorophyll a by the SAC/SAC-CI Method (1998) (72)
- Relativistic study of nuclear magnetic shielding constants: hydrogen halides (1996) (71)
- Ab initio molecular orbital model of scanning tunneling microscopy (1996) (70)
- 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. (2010) (69)
- Solving the Schrödinger equation of atoms and molecules without analytical integration based on the free iterative-complement-interaction wave function. (2007) (69)
- Multireference cluster expansion theory: MR–SAC theory (1985) (68)
- Temperature and angular dependences of upper critical fields for the layer structure superconductor 2H-NbSe2 (1976) (68)
- Electronic excitations of the green fluorescent protein chromophore in its protonation states: SAC/SAC‐CI study (2003) (68)
- 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 (1981) (67)
- Ab initio theoretical study on the reactions of a hydrogen molecule with small platinum clusters: A model for chemisorption on a Pt surface (1988) (64)
- Density matrix variational theory: Application to the potential energy surfaces and strongly correlated systems (2002) (64)
- Helical structure and circular dichroism spectra of DNA: a theoretical study. (2013) (63)
- Dipped adcluster model study for molecular and dissociative chemisorptions of O2 on Ag surface (1993) (62)
- Exponentially generated configuration interaction theory. Descriptions of excited, ionized, and electron attached states (1991) (61)
- Outer- and inner-valence ionization spectra of N2 and CO:: SAC-CI (general-R) compared with full-CI spectra (1998) (59)
- What is the best expression of the second‐order sum‐over‐state perturbation energy based on the Hartree‐Fock wavefunction? (1974) (59)
- Analytical energy gradient of the ground, excited, ionized and electron-attached states calculated by the SAC/SAC-CI method (1997) (59)
- Mechanism of color tuning in retinal protein: SAC-CI and QM/MM study (2005) (58)
- 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† (1981) (58)
- Exponentially generated wave functions (1985) (58)
- Excited States of Free Base Phthalocyanine Studied by the SAC-CI Method (1997) (57)
- Energy gradient method for the ground, excited, ionized, and electron-attached states calculated by the SAC (symmetry-adapted cluster)/SAC–CI (configuration interaction) method (1999) (56)
- Dipped adcluster model for chemisorptions and catalytic reactions on a metal surface (1987) (56)
- Activation of O2 on Cu, Ag, and Au surfaces for the epoxidation of ethylene: Dipped adcluster model study (1997) (55)
- ELECTRON-CLOUD FOLLOWING AND PRECEDING AND THE SHAPES OF MOLECULES (2002) (55)
- Relativistic study of nuclear magnetic shielding constants: mercury dihalides (1996) (54)
- SAC-CI theoretical study on the excited states of lumiflavin: Structure, excitation spectrum, and solvation effect (2007) (54)
- SAC-CI method applied to molecular spectroscopy (2005) (54)
- Structure of the exact wave function. II. Iterative configuration interaction method (2001) (54)
- Cluster expansion of the wavefunction: Symmetry-adapted-cluster (sac) theory for excited states (1981) (53)
- On the Unrestricted Hartree–Fock Wavefunction (1969) (53)
- Theoretical study on the ground and excited states of MnO−4 (1991) (52)
- Excited and ionized states of p-benzoquinone and its anion radical: SAC-CI theoretical study (2002) (51)
- Mechanism of Methanol Synthesis on Cu(100) and Zn/Cu(100) Surfaces: Comparative Dipped Adcluster Model Study (2000) (51)
- Excited States of the Photosynthetic Reaction Center of Rhodopseudomonas viridis: SAC−CI Study (1998) (51)
- Theoretical study on the chemisorption of a hydrogen molecule on palladium (1987) (50)
- Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra. (2006) (50)
- Deepening and Extending the Quantum Principles in Chemistry (2005) (50)
- Solving the electron-nuclear Schrodinger equation of helium atom and its isoelectronic ions with the free iterative-complement-interaction method. (2008) (50)
- Discovery of a general method of solving the Schrödinger and dirac equations that opens a way to accurately predictive quantum chemistry. (2012) (49)
- Anisotropy of the indirect nuclear spin-spin coupling constant. II. Treatment by the finite-perturbation method (1970) (49)
- Nonequilibrium solvation for vertical photoemission and photoabsorption processes using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model. (2011) (49)
- Theoretical fine spectroscopy with symmetry adapted cluster-configuration interaction general-R method: first-row K-shell ionizations and their satellites. (2005) (49)
- Theoretical study of the fluorine-fluorine nuclear spin coupling constants. II. Stereochemical dependences (1973) (48)
- Symmetry-dependent vibrational excitation in N 1s photoionization of N2: experiment and theory. (2006) (47)
- Analytically solving the relativistic Dirac-Coulomb equation for atoms and molecules. (2005) (47)
- Electronic structures and reactivities of metal-carbon multiple bonds; Schrock-type metal carbene and metal carbyne complexes (1984) (47)
- Excited and ionized states of aniline: Symmetry adapted cluster configuration interaction theoretical study (2002) (47)
- Calculation of hyperfine splitting constants with Slater‐type cusp basis by the symmetry adapted cluster‐configuration interaction theory (1989) (47)
- SAC-CI Study on the Excited and Ionized States of Free-Base Porphin: Rydberg Excited States and Effect of Polarization and Rydberg Functions (1998) (47)
- Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals. (2007) (46)
- 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 (1990) (46)
- On the reversible O2 binding of the Fe–porphyrin complex (2006) (46)
- Relativistic study of nuclear magnetic shielding constants: tungsten hexahalides and tetraoxide (1996) (46)
- Interaction of a hydrogen molecule with palladium (1985) (44)
- General method of solving the Schrodinger equation of atoms and molecules (12 pages) (2005) (44)
- Symmetry‐adapted cluster–configuration interaction method applied to high‐spin multiplicity (1993) (44)
- Theoretical study of the fluorine-fluorine nuclear spin coupling constants. I. Importance of orbital and spin dipolar terms (1972) (43)
- Inverse Schrödinger equation and the exact wave function (2002) (42)
- First-principles molecular dynamics study of acetylene adsorption on the Si(001) surface (1995) (42)
- Excited states of porphyrin isomers and porphycene derivatives: a SAC-CI study. (2005) (42)
- Theoretical study on the excited and ionized states of titanium tetrachloride (1992) (42)
- Mechanism of the hydrogenation of CO2 to methanol on a Cu(100) surface: dipped adcluster model study (1999) (42)
- Mechanism and Unidirectionality of the Electron Transfer in the Photosynthetic Reaction Center of Rhodopseudomonas Viridis: SAC−CI Theoretical Study (1998) (42)
- Electronic excitation spectrum of thiophene studied by symmetry-adapted cluster configuration interaction method (2001) (42)
- CLUSTER MODELING OF METAL OXIDES : HOW TO CUT OUT A CLUSTER? (1998) (41)
- An initio electronic structures and reactivities of metal carbene complexes; Fischer-type compounds (CO)5Cr=CH(OH) and (CO)4Fe=CH(OH) (1983) (41)
- Free iterative-complement-interaction calculations of the hydrogen molecule (11 pages) (2005) (41)
- Relativistic theory of the magnetic shielding constant:: a Dirac–Fock finite perturbation study (1998) (41)
- Theoretical study of the metal chemical shift in nuclear magnetic resonance spectroscopy. Manganese complexes (1984) (41)
- Electronic excitation and ionization spectra of azabenzenes: Pyridine revisited by the symmetry-adapted cluster configuration interaction method (2001) (41)
- Color tuning in photofunctional proteins. (2011) (41)
- Ground and excited states of Mg porphin studied by the SAC/SAC-CI method (1996) (41)
- Spin—orbit effect on the magnetic shielding constant using the ab initio UHF method: silicon tetrahalides (1995) (40)
- A mechanism for the palladium-catalyzed regioselective silaboration of allene: A theoretical study (2008) (40)
- Theoretical fine spectroscopy with symmetry-adapted-cluster configuration-interaction method: outer- and inner-valence ionization spectra of furan, pyrrole, and thiophene. (2005) (39)
- Solving non-Born-Oppenheimer Schrödinger equation for hydrogen molecular ion and its isotopomers using the free complement method. (2009) (39)
- Symmetry adapted cluster‐configuration interaction study on the excited and ionized states of TiBr4 and TiI4 (1994) (39)
- Cluster expansion of the wavefunction. Outer- and inner-valence ionization spectra of CS2 and COS (1983) (39)
- Oxidation mechanism of propylene on an Ag surface: dipped adcluster model study (1998) (38)
- 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 (1983) (38)
- Symmetry-resolved vibrational spectra of carbon K-shell photoelectron satellites in carbon monoxides : Experiment and theory (2005) (38)
- Structure of the exact wave function. III. Exponential ansatz (2001) (37)
- Theoretical study on the outer- and inner-valence ionization spectra of H2O, H2S and H2Se using the SAC-CI general-R method (2001) (37)
- Cluster expansion of the wavefunction: Valence and Rydberg excitations of trans- and cis-butadiene (1988) (37)
- Dipped adcluster model for chemisorptions and catalytic reactions on a metal surface: Image force correction and applications to Pd-O2 adclusters (1991) (37)
- Color Tuning Mechanism of Human Red, Green, and Blue Cone Pigments: SAC-CI Theoretical Study (2009) (37)
- Ab initio calculation of hyperfine splitting constants of molecules (1980) (37)
- Iterative Cl general singles and doubles (ICIGSD) method for calculating the exact wave functions of the ground and excited states of molecules. (2005) (36)
- Origin of color tuning in human red, green, and blue cone pigments: SAC-CI and QM/MM study (2008) (36)
- THEORETICAL STUDY OF THE CHEMISORPTION AND SURFACE REACTION OF HCOOH ON A ZNO(1010) SURFACE (1996) (36)
- Solving the Schrödinger equation of helium and its isoelectronic ions with the exponential integral (Ei) function in the free iterative complement interaction method. (2008) (35)
- Dipped adcluster model for chemisorption and catalytic reactions (1997) (34)
- 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 (2000) (34)
- Cluster expansion of the wavefunction. Structure of the closed‐shell orbital theory (1978) (34)
- Theoretical study of the hydrogen chemisorption on a ZnO surface (1992) (34)
- Structure of the exact wave function. V. Iterative configuration interaction method for molecular systems within finite basis (2002) (34)
- SAC-CI GENERAL-R METHOD: THEORY AND APPLICATIONS TO THE MULTI-ELECTRON PROCESSES (2002) (34)
- Analytical energy gradients of the excited, ionized and electron-attached states calculated by the SAC-CI general-R method (2001) (34)
- Dipped adcluster model for chemisorption and catalytic reactions (1997) (34)
- Molecules in an electric field. Model for molecular geometry (1981) (33)
- Theoretical Study on the Decomposition of HCOOH on a ZnO(1010) Surface (1998) (33)
- Spin polarization and spin delocalization in unrestricted hartree-fock method (1968) (33)
- Solving the electron and electron-nuclear Schrodinger equations for the excited states of helium atom with the free iterative-complement-interaction method. (2008) (33)
- C1s and O1s photoelectron satellite spectra of CO with symmetry-dependent vibrational excitations. (2006) (32)
- Artificial color tuning of firefly luminescence: Theoretical mutation by tuning electrostatic interactions between protein and luciferin (2009) (32)
- How accurately does the free complement wave function of a helium atom satisfy the Schrödinger equation? (2008) (32)
- Theoretical Study on the Reaction Mechanism and Regioselectivity of Silastannation of Acetylenes with a Palladium Catalyst (1994) (32)
- On the color-tuning mechanism of Human-Blue visual pigment: SAC-CI and QM/MM study (2006) (32)
- On the orbital theories in the spin‐correlation problems. II. Unrestricted and spin‐extended Hartree‐Fock theories (1973) (32)
- Force in SCF theories. MC SCF and open-shell RHF theories (1981) (32)
- Analytical energy gradient of the symmetry-adapted-cluster configuration-interaction general-R method for singlet to septet ground and excited states. (2004) (32)
- Fine theoretical spectroscopy using symmetry adapted cluster-configuration interaction general-R method: Outer- and inner-valence ionization spectra of CS2 and OCS (2002) (31)
- Force in SCF theories. Test of the new method (1982) (31)
- Electrostatic force theory for a molecule and interacting molecules. II. Shapes of the ground- and excited-state molecules (1973) (31)
- Cluster expansion of the wave function. Valence excitations and ionizations of pyridine (1988) (31)
- Calculation of isotropic hyperfine coupling constants by the symmetry adapted cluster expansion configuration interaction theory (1988) (31)
- Singularity-free analytical energy gradients for the SAC/SAC-CI method: coupled perturbed minimum orbital-deformation (CPMOD)approach (2003) (30)
- Dipped adcluster model study for the end-on chemisorption of O2 on an Ag surface (1992) (30)
- Symmetry-adapted-cluster/symmetry-adapted-cluster configuration interaction methodology extended to giant molecular systems: ring molecular crystals. (2007) (30)
- Theoretical study on the photostimulated desorption of CO from a Pt surface (1996) (30)
- Theoretical study on the chemisorption and the surface reaction of HCOOH on a MgO(001) surface (1995) (30)
- High resolution O 1s photoelectron shake-up satellite spectrum of H2O (2006) (29)
- Mechanism of the partial oxidation of ethylene on an Ag surface: dipped adcluster model study (1997) (29)
- Ionized and excited states of ferrocene: Symmetry adapted cluster–configuration–interaction study (2002) (29)
- 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 (2002) (29)
- 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) (1996) (29)
- Relativistic effects and the halogen dependencies in the 13C chemical shifts of CH4−nIn, CH4−nBrn, CCl4−nIn, and CBr4−nIn (n=0–4) (2001) (29)
- Cluster expansion of the wavefunction. Satellite peaks of the inner-valence ionization of H2O studied by the SAC and SAC CI theories (1982) (29)
- Excited states and electron transfer mechanism in the photosynthetic reaction center of Rhodopseudomonas viridis: SAC–CI study (1998) (28)
- Vibrationally resolved C and O 1s photoelectron spectra of carbon dioxide (2007) (28)
- Spin-orbit effect on the magnetic shielding constant using the ab initio UHF method: gallium and indium tetrahalides (1995) (28)
- Theoretical study on the metal NMR chemical shift. Molybdenum complexes (1990) (28)
- Structure and reactivity of .alpha.,.beta.-unsaturated ethers. Acid-catalyzed hydrolysis of alkenyl alkyl ethers (1967) (28)
- Ground and excited states of oxyheme: SAC/SAC-CI study (1996) (28)
- Relativistic configuration interaction and coupled cluster methods using four-component spinors : Magnetic shielding constants of HX and CH3X (X = F, Cl, Br, I) (2005) (28)
- Excited states and electronic spectra of extended tetraazaporphyrins. (2010) (28)
- Electronic structure of carbonium ions. Alkyl cations and protonated hydrocarbons (1968) (28)
- THEORETICAL STUDIES ON THE CATALYTIC ACTIVITY OF AG SURFACE FOR THE OXIDATION OF OLEFINS (1997) (28)
- Ground and excited states of linked and fused zinc porphyrin dimers: Symmetry adapted cluster (SAC)—configuration interaction (CI) study (2002) (28)
- Potential energy curves of dioxygen anion species, O-2 and O2-2 (1992) (28)
- Experimental and theoretical study on cation radicals of cyclopropane, cyclobutane and cyclopentane (1983) (28)
- SAC-CI theoretical investigation on electronic structure of fluorene-thiophene oligomers (2005) (28)
- Electronic excitation and ionization spectra of cyclopentadiene: Revisit by the symmetry-adapted cluster-configuration interaction method (2000) (27)
- 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 (1973) (27)
- Direct determination of second-order density matrix using density equation: Open-shell system and excited state (2000) (27)
- LiH potential energy curves for ground and excited states with the free complement local Schrödinger equation method (2010) (27)
- 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. (2007) (27)
- Theoretical study on the catalytic activity of palladium for the hydrogenation of acetylene (1987) (27)
- Vibrationally resolved C and O 1s photoelectron spectra of carbon monoxides (2006) (26)
- Accurate solutions of the Schrödinger and Dirac equations of H2+, HD+, and HT+: With and without Born–Oppenheimer approximation and under magnetic field (2012) (26)
- Potential energy curves of the ground, excited, and ionized states of Ar2 studied by the symmetry adapted cluster‐configuration interaction theory (1990) (26)
- Electronic mechanism of the surface enhanced Raman scattering (1995) (26)
- Theoretical Study on the Molecular and Dissociative Adsorptions of H2 on a ZrO2 Surface (1994) (26)
- SAC-CI STUDY OF THE EXCITED STATES OF FREE BASE TETRAZAPORPHIN (1996) (25)
- Gauge‐invariant basis sets for magnetic property calculations (1995) (25)
- Electrostatic force theory for a molecule and interacting molecules. IV. Long-range forces between two atoms (1974) (25)
- Dirac–Fock calculations of magnetic shielding constants: hydrogen molecule and hydrogen halides (1999) (25)
- DIRECT DETERMINATION OF THE DENSITY MATRIX USING THE DENSITY EQUATION : POTENTIAL ENERGY CURVES OF HF, CH4, BH3, NH3, AND H2O (1999) (25)
- Quasirelativistic theory for the magnetic shielding constant. III. Quasirelativistic second-order Møller-Plesset perturbation theory and its application to tellurium compounds. (2005) (25)
- Electronic origin of 95Mo NMR chemical shifts in molybdenum complexes. Relationship between excitation energy and chemical shift (1990) (24)
- Topology of density difference and force analysis (1996) (24)
- Geometries and energies of the excited states of pyridazine studied by sac and sac CI calculations (1986) (24)
- Theoretical studies on magnetic circular dichroism by the finite perturbation method with relativistic corrections. (2005) (24)
- Solving the Schrödinger and Dirac equations of hydrogen molecular ion accurately by the free iterative complement interaction method. (2008) (24)
- Theoretical study on metal NMR chemical shifts: electronic mechanism of the tin chemical shift (1992) (24)
- Electronic structure of dirhodium tetracarboxylate complexes by the AB initio SCF MO method (1981) (23)
- Elimination of singularities in molecular orbital derivatives: minimum orbital-deformation (MOD) method (2002) (23)
- Inner-shell ionizations and satellites studied by the open-shell reference symmetry-adapted cluster/symmetry-adapted cluster configuration-interaction method. (2006) (23)
- Intramolecular Spin-Spin Exchange in Cation Radicals of Tetrathiafulvalene Derivatives Substituted with Imino Pyrolidine- and Piperidine-1-oxyls (1993) (23)
- Possible reaction pathway in methanol dehydrogenation on Pt and Ag surfaces/clusters starting from O–H scission: Dipped adcluster model study (2009) (23)
- Ab initio calculation of geometries and hfs constants of CH3, SiH3 and GeH3 radicals (1982) (23)
- Hyperfine splitting constants studied by the symmetry adapted cluster‐configuration interaction method (1994) (23)
- Cluster expansion of the wavefunction. The open‐shell orbital theory including electron correlation (1978) (23)
- Excited and ionized states of RuO4 and OsO4 studied by SAC and SAC-CI theories (1991) (23)
- Peralkylated Tetrasilanes: Conformational Dependence of the Photoelectron Spectrum (2002) (23)
- Theoretical study on the ionized states of ethylene by the SAC-CI (general-R) method (1998) (23)
- Self-Condensation Reaction of Lithium (Alkoxy)silylenoid: A Model Study by ab Initio Calculation (1998) (22)
- C 1s and O 1s photoelectron spectra of formaldehyde with satellites: theory and experiment (2005) (22)
- Ionization spectra of XONO2 (X=F, Cl, Br, I) studied by the SAC–CI method (1998) (22)
- Cluster modeling of metal oxides: the influence of the surrounding point charges on the embedded cluster (1998) (22)
- SAC-CI general-R study of the ionization spectrum of HCl (1999) (22)
- Quasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts (2001) (22)
- Theoretical study on the ground and excited states of the chromate anion CrO2−4 (1994) (22)
- Spin-orbit effect on the magnetic shielding constant: niobium hexahalides and titanium tetrahalides (1997) (21)
- Symmetry and vibrationally resolved absorption spectra near the O K edge of N2O: Experiment and theory (2007) (21)
- 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) (1992) (21)
- Theoretical study of the decomposition of HCOOH on an MgO(100) surface (1999) (21)
- Theoretical study for the excited states of MoO4−nS2−n (n=0∼4) and MoSe2−4 (1990) (21)
- Cluster model study on GaAs epitaxial crystal growth by arsenic molecular beam: I. As2 adsorption on a GaAs surface (1993) (21)
- Modifications for ab initio calculations of the moderately large-embedded-cluster model. Hydrogen adsorption on a lithium surface (1992) (21)
- Generalized Berlin diagram for polyatomic molecules (1978) (20)
- Second-order perturbative approximation to the SAC/SAC-CI method (1999) (20)
- Synthesis and Photoreaction of 1,2,3,4-Tetra-t-butylnaphthalene: A Highly Crowded Naphthalene Derivative and Its Valenceisomers (1992) (20)
- Free-complement local-Schrödinger-equation method for solving the Schrödinger equation of atoms and molecules: basic theories and features. (2015) (19)
- Outer- and inner-valence ionization spectra of NH3, PH3, and AsH3: symmetry-adapted cluster configuration interaction general-R study (2002) (19)
- Variational principles which are functionals of electron density (1975) (19)
- Force in SCF theories. Second derivative of potential energy (1982) (19)
- Anisotropy of the Indirect Nuclear Spin-Spin Coupling Constants. III. Problems in the Structure Determination of the Molecule Dissolved in a Nematic Solvent (1971) (19)
- First-principles molecular dynamics study of CO adsorption on / the Si 001 surface (1998) (19)
- Adsorption and disproportionation reaction of OH on Ag surfaces: dipped adcluster model study (1999) (19)
- Mixed‐exponentially generated wave function method for ground, excited, ionized, and electron attached states of a molecule (1991) (18)
- Fine Theoretical Spectroscopy Using SAC-CI General-R Method: Outer- and Inner-Valence Ionization Spectra of N2O and HN3 (2003) (18)
- CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study (1996) (18)
- Cluster modeling of metal oxides: case study of MgO and the CO/MgO adsorption system (1999) (18)
- SAC-CI and full-CI calculations for the singlet and triplet excited states of H2O (1991) (18)
- Does a silylene-metal complex exist? (1983) (18)
- Theoretical study on metal NMR chemical shifts: Titanium complexes (1990) (18)
- Ionization spectrum of CO2 studied by the SAC-CI general-R method (1999) (18)
- SAC and SAC-CI calculations of excitation and circular dichroism spectra of straight-chain and cyclic dichalcogens. (2006) (18)
- Ab initio study of lower energy phenol -water(1 <= n <= 4) complexes: Interpretation of two distinct infrared patterns in spectra of phenol-water tetramer (2002) (17)
- Electronic mechanism in cadmium chemical shift (1987) (17)
- Energetics of the Electron Transfer from Bacteriopheophytin to Ubiquinone in the Photosynthetic Reaction Center of Rhodopseudomonas Viridis: Theoretical Study (2003) (17)
- Theoretical Study of Metal NMR Chemical Shifts. Selenium Compounds (1993) (16)
- Ground and Excited States of Hemoglobin CO and Horseradish Peroxidase CO: SAC/SAC-CI Study (1997) (16)
- Cluster expansion of the wavefunction: Ionizations and some low-energy excitations of naphthalene (1987) (16)
- SOLVING THE SCHRÖDINGER AND DIRAC EQUATIONS FOR A HYDROGEN ATOM IN THE UNIVERSE'S STRONGEST MAGNETIC FIELDS WITH THE FREE COMPLEMENT METHOD (2010) (16)
- Theoretical study on the excitation spectrum and the photofragmentation reaction of Ni(CO)4 (1995) (16)
- Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method (2002) (16)
- Active sites for methanol synthesis on a Zn/Cu(100) catalyst (1999) (16)
- Similarities and Differences between RNA and DNA Double-Helical Structures in Circular Dichroism Spectroscopy: A SAC-CI Study. (2016) (16)
- Theoretical Study on Metal NMR Chemical Shifts. Electronic Mechanism of the Xe Chemical Shift (1996) (15)
- Exceptionally low charge trapping enables highly efficient organic bulk heterojunction solar cells (2020) (15)
- Quasi-Relativistic Study of 199 Hg Nuclear Magnetic Shielding Constants of Dimethylmercury, Disilylmercury and Digermylmercury (2001) (15)
- Indicator of the Stacking Interaction in the DNA Double-Helical Structure: ChiraSac Study. (2015) (15)
- Semi-empirical Unrestricted SCF-MO Treatment for Valence Electron Systems. I. Application to Small Doublet Radicals (1969) (15)
- Ground and excited states of singlet, cation doublet, and anion doublet states of o-benzoquinone: a theoretical study. (2007) (15)
- Molecular structures and excited states of CpM(CO)(2) (Cp = eta(5)-C(5)H(5); M = Rh, Ir) and [Cl(2)Rh(CO)(2)](-). Theoretical evidence for a competitive charge transfer mechanism. (2002) (15)
- Analytical energy gradient of high-spin multiplet state calculated by the SAC-CI method (2001) (15)
- Different Magnetic Properties of Charge-Transfer Complexes and Cation Radical Salts of Tetrathiafulvalene Derivatives Substituted with Imino Pyrolidine- and Piperidine-1-oxyls (1993) (15)
- Electronic excitation spectra of Cl2O, ClOOCl, and F2O: A SAC-Cl study (2002) (15)
- Quantum mechanical effect in temperature dependence of threshold voltage of extremely thin SOI MOSFETs (2004) (15)
- Collision induced absorption spectra and line broadening of CsRg system (Rg=Xe, Kr, Ar, Ne) studied by the symmetry adapted cluster‐configuration interaction (SAC‐Cl) method (1995) (15)
- Circular Dichroism and Absorption Spectroscopy for Three-Membered Ring Compounds Using Symmetry-Adapted Cluster-Configuration Interaction (SAC-CI) Method (2009) (15)
- Theoretical study on the photochemical decomposition reaction of permanganate ion, MnO4- (1995) (14)
- Ab initio electronic structure of the rhodium-rhodium bond in dirhodium tetracarboxylate complexes and their cations (1983) (14)
- Correlation between metal NMR physical quantities and structures of metal complexes. I. 109Ag NMR spectroscopy of aqueous silver ions coordinated with nitroxide radical (1985) (14)
- Dipped adcluster model and SAC-CI method applied to harpooning, chemiluminescence and electron emission in halogen chemisorption on alkali metal surface (1993) (14)
- Frontiers of Quantum Chemistry (2018) (14)
- Non-Born-Oppenheimer potential energy curve: Hydrogen molecular ion with highly accurate free complement method. (2013) (14)
- Exponentially generated wave functions and excited states of benzene (1987) (14)
- Electronic Transitions in Conformationally Controlled Peralkylated Hexasilanes. (2016) (14)
- Structure of phytochromobilin in the Pr and Pfr forms : SAC-CI theoretical study (2005) (13)
- Conformational dependence of the circular dichroism spectrum of α-hydroxyphenylacetic acid: a ChiraSac study. (2013) (13)
- On the O2 binding of Fe–porphyrin, Fe–porphycene, and Fe–corrphycene complexes (2006) (13)
- Theoretical model studies for surface-molecule interacting systems (1992) (13)
- Force and density study on the chemical reaction process NH/sub 2/ + H. -->. NH/sub 3/ (1978) (13)
- Synthesis and property of [6]-1,4-cyclophaneanthraquinone: A novel anthraquinone derivative undergoing photovalence isomerization (1992) (13)
- Electronic transitions in cis- and trans-dichloroethylenes and tetrachloroethylene. (2008) (13)
- Valence ionization spectra of group six metal hexacarbonyls studied by the symmetry-adapted cluster-configuration interaction method. (2009) (13)
- A study of subband structure and transport of two-dimensional holes in strained-Si p-MOSFETs using full-band modeling (2002) (13)
- Spin–spin coupling between the two unpaired electrons in bis(tetrathiafulvalenyl)ketone dications (1993) (13)
- Excited States and Electron-transfer Mechanism in the Photosynthetic Reaction Center of Rhodobactor sphaeroides: SAC-CI Theoretical Study (2005) (13)
- Basis set dependence of magnetic shielding constant calculated by the Hartree-Fock/finite perturbation method (1996) (13)
- Electrostatic force treatment based on extended hueckel molecular orbitals. Structure and reaction of simple hydrocarbons (1973) (13)
- Relativistic effects in K-shell ionizations: SAC-CI general-R study based on the DK2 Hamiltonian (2009) (13)
- Quantum chemistry literature data base supplement 5 bibliography of ab initio calculations for 1985 (1986) (13)
- The Hellmann-Feynman theorem applied to long-range forces (1976) (13)
- Theoretical study on metal NMR chemical shifts. Gallium compounds, GaCl4-nBrn - (n = 0-4) (1993) (12)
- 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. (2010) (12)
- 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 (2013) (12)
- Electronic Structures of MoF6 and MoOF4 in the Ground and Excited States: A SAC-CI and Frozen-Orbital-Analysis Study (1998) (12)
- Electrostatic force study with floating wavefunction. Shape of the H2O molecule (1978) (12)
- Electronic excitation spectra of radical anions of cyanoethylenes and cyanobenzenes: symmetry adapted cluster-configuration interaction study. (2012) (12)
- 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 (1978) (12)
- Geometric double‐perturbation expansion of the coupled Hartree‐Fock second‐order energy (1974) (12)
- A Semi-Empirical Unrestricted SCF MO Method for Valence Electron Systems (1967) (12)
- Electronic transitions in conformationally controlled tetrasilanes with a wide range of SiSiSiSi dihedral angles. (2014) (12)
- Vibration-induced suppression of valence-Rydberg mixing in the O 1s -> ns sigma Rydberg series in N2O (2008) (12)
- Circular dichroism spectra of uridine derivatives: ChiraSac study. (2014) (12)
- Theoretical investigation on the valence ionization spectra of Cl2O, ClOOCl, and F2O by correlation-based configuration interaction methods (2003) (12)
- Theoretical Study of the Transition Energies of the Visible Absorption Spectra of [RhCl6]3− and [RhCl5(H2O)]2− Complexes in Aqueous Solution (1995) (11)
- CASSCF study of bonding in NiCO and FeCO (1999) (11)
- Theoretical study on metal NMR chemical shifts: niobium complexes (1992) (11)
- Exponentially generated configuration interaction (EGCI) method applied to high‐spin multiplicity (1993) (11)
- Roles of proteins in the electron transfer in the photosynthetic reaction center of Rhodopseudomonas viridis: bacteriopheophytin to ubiquinone (2001) (11)
- Electronic circular dichroism spectrum of uridine studied by the SAC–CI method (2006) (11)
- Density functional study on geometry and electronic structure of nitrile hydratase active site model (2002) (11)
- How does the free complement wave function become accurate and exact finally for the hydrogen atom starting from the Slater and Gaussian initial functions and for the helium atom on the cusp conditions (2009) (11)
- Equation for the direct determination of the density matrix: Time-dependent density equation and perturbation theory (1999) (11)
- Excitation spectra of cation and anion radicals of several unsaturated hydrocarbons: symmetry adapted cluster-configuration interaction theoretical study. (2012) (11)
- Theoretical study of the visible and ultraviolet spectra of chromyl chloride (CrO2Cl2) (1993) (11)
- Does the Schrock-type metal—silylene complex exist? (1992) (10)
- Force and density study of the chemical reaction process OH2+H+→OH3 + (1980) (10)
- GEOMETRY RELAXATIONS AFTER INNER-SHELL EXCITATIONS AND IONIZATIONS (2008) (10)
- General coalescence conditions for the exact wave functions: higher-order relations for two-particle systems. (2013) (10)
- Heterolytic Adsorption of H2 on ZnO(101̄0) Surface: An ab initio SPC Cluster Model Study (1999) (10)
- ELECTRONIC STRUCTURES OF GROUND, EXCITED, IONIZED AND ANION STATES STUDIESBY THE SAC/SAC-CI THEORY (1992) (10)
- Electronic spectra and photodissociation of vinyl chloride: a symmetry-adapted cluster configuration interaction study. (2006) (10)
- Analytical evaluations of exponentially correlated unlinked one-center, three- and four-electron integrals (2012) (10)
- 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. (2011) (10)
- Solving the Schrödinger equation of atoms and molecules with the free-complement chemical-formula theory: First-row atoms and small molecules. (2018) (10)
- Excited and ionized states of ozone studied by the MEG (multi-exponentially generated)/EX (excited)-MEG method (2007) (10)
- Solving the Schrödinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory. (2015) (10)
- Solving the Schrödinger equation of atoms and molecules: Chemical-formula theory, free-complement chemical-formula theory, and intermediate variational theory. (2018) (10)
- Vibrationally resolved nitrogen K-shell photoelectron spectra of the dinitrogen oxide molecule : Experiment and theory (2007) (10)
- Quantum chemistry literature data base supplement 7 bibliography of ab initio calculation for 1987 : The quantum chemistry group: (1988) (10)
- Electron transfer and back-transfer in the partial oxidation of ethylene on an Ag surface: dipped adcluster model study (1997) (9)
- FROZEN-ORBITAL ANALYSIS OF THE EXCITED STATES OF METAL COMPLEXES IN HIGH SYMMETRY : OH CASE (1996) (9)
- Electronic excitation spectra of doublet anion radicals of cyanobenzene and nitrobenzene derivatives: SAC-CI theoretical studies† (2015) (9)
- Calculation of Force Constants of Ethylene by a Semiempirical ASMO–SCF Method (1970) (9)
- MC SCF wavefunctions for the fermi-contact hyperfine structure of lithium atom (1973) (9)
- Theoretical study of the singlet and triplet vertical electronic transitions of styrene by the symmetry adapted cluster-configuration interaction method (2004) (9)
- SAC/SAC−CI Study of the Ground, Excited, and Ionized States of Cytochromes P450CO (2001) (9)
- Cluster model study on GaAs epitaxial crystal growth by arsenic molecular beam : II. Mechanism involving a GaAs2 intermediate cluster (1993) (9)
- A multicore QM/MM approach for the geometry optimization of chromophore aggregate in protein (2009) (9)
- Spectra Analysis of the XPS Core and Valence Energy Levels of Polyvinyl Alcohol by an ab initio MO Method Using the 1,3,5-Hexanetriol Molecule (1993) (9)
- THEORETICAL STUDY ON METAL NMR CHEMICAL SHIFTS. ARSENIC AND ANTIMONY COMPOUNDS (1995) (9)
- Solving the Schrödinger equation with the free-complement chemical-formula theory: Variational study of the ground and excited states of Be and Li atoms. (2019) (9)
- The π-Type Conjugation in the Cyclopropylmethyl Cation (1966) (9)
- Spectroscopy of sodium atom in liquid helium cluster: a symmetry adapted cluster-configuration interaction (SAC-CI) study (2007) (9)
- Frozen core and virtual orbitals in the MC SCF theory (1987) (9)
- Aza-substitution effect on the Q-band excitations of free-base porphin, chlorin, and bacteriochlorin: SAC-CI theoretical study (2005) (8)
- The Electronic Spectra of Ethylene (1996) (8)
- Electronic excitations of fluoroethylenes. (2007) (8)
- Force concept for predicting the geometries of molecules in an external electric field (1998) (8)
- Exploring Photobiology and Biospectroscopy with the Sac-Ci (Symmetry-Adapted Cluster-Configuration Interaction) Method (2008) (8)
- Mechanism of photochemical reaction of permanganate ion (1994) (8)
- Ground and excited states of carboxyheme: a SAC/SAC-CI study (1996) (8)
- 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. (2018) (8)
- Cluster expansion of the wave function. Potential energy curves of the ground and excited states of CO (1986) (8)
- Experimental study and ab initio molecular orbital calculation on the photolysis of n-butyrophenone included within the alkali metal cation-exchanged ZSM-5 zeolite (2003) (8)
- Efficient antisymmetrization algorithm for the partially correlated wave functions in the free complement-local Schrödinger equation method. (2013) (8)
- 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. (2019) (7)
- Cluster model study on GaAs epitaxial crystal growth by an arsenic molecular beam III. As4 molecular beam (1994) (7)
- Theoretical study on metal NMR chemical shifts : germanium compounds (1994) (7)
- Theoretical study on the methane activation reactions by Pt, Pt+, and Pt- atoms (1993) (7)
- Excitation and circular dichroism spectra of (−)‐(3aS, 7aS)‐2‐chalcogena‐trans‐hydrindans(Ch = S, Se, Te): SAC and SAC‐CI calculations (2008) (7)
- Density Equation Theory in Chemical Physics (2000) (7)
- [Treatment of phimosis with betamethasone ointment in children]. (2001) (7)
- Calculation of the hyperfine splitting constants for the ground and excited states of NH2 radical (1992) (7)
- Semi-empirical Unrestricted SCF-MO Treatment for Valence Electron Systems. II. The Angular Dependence of the Methyl Group hfs Constants (1970) (7)
- Full configuration-interaction calculations with the simplest iterative complement method: Merit of the inverse Hamiltonian (2011) (7)
- Excited states of four hemes in a c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis: SAC-CI calculations (2001) (7)
- Hidden potentials in classical theorems (1977) (7)
- Notes on the E.S.R. spectrum of hydrogenated pyridine (1967) (7)
- The impact of nutritional state on the duration of sputum positivity of Mycobacterium tuberculosis. (2015) (7)
- Full Band Monte Carlo Study for Two-Dimensional Hole Transport in Strained Si p-MOSFETs (2003) (6)
- Electron transfer in the c‐type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis: ab initio theoretical study (2001) (6)
- Theoretical Study of the Vacuum-Ultraviolet Spectra of SnH4 and Sn(CH3)4 (1995) (6)
- Relativistic free complement method for correctly solving the Dirac equation with the applications to hydrogen isoelectronic atoms (2011) (6)
- High coordinate germanium and tin complexes in the allylation reactions of aldehydes (1993) (6)
- Reply to ‘‘Comment on ‘Force in SCF theories’ ’’ (1983) (6)
- Distinctive observation of valence-band electron direct-tunneling current in a nanometer-thick silicon oxide film on monocrystalline silicon (1999) (6)
- Electronic Mechanisms of Metal Chemical Shifts from Ab Initio Theory (1993) (6)
- Ferromagnetic Interaction in Organic Radical Ion Salts (1993) (6)
- Cluster quantum-chemical MINDO/3 study of the nature of hydroxyl groups on a calcium oxide surface (1996) (5)
- Collision-induced absorption spectra of CsXe system studied by SACCI theory (1990) (5)
- Valence ionization spectra of 4π-electron molecules with low-lying satellites involving n–π* and π–π* transitions (2006) (5)
- Practical model for low electric field direct-tunnelling current characteristics in nanometer-thick oxide films (1999) (5)
- Force in SCF theories. combination with the effective-core potential method (1983) (5)
- Theoretical fine spectroscopy with SAC-CI method : Outer- and inner-valence ionization spectra of CO and N2 (2005) (5)
- 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 (2001) (5)
- Accuracy of Td-DFT in the Ultraviolet and Circular Dichroism Spectra of Deoxyguanosine and Uridine. (2018) (5)
- ELECTRONIC STRUCTURES OF THE GROUND AND EXCITED STATES OF MO(CO)6:SAC-CI CALCULATION AND FROZEN ORBITAL ANALYSIS (1997) (5)
- Development Of Sac-Ci General- R Method For Theoretical Fine Spectroscopy (2010) (5)
- Photochemistry of alkyl ketones included within the zeolite cavities: The effect of ion-exchanged alkali metal cations and types of zeolites (1997) (5)
- Absorption spectra of nucleic acid bases studied by the symmetry-adapted-cluster configuration-interaction (SAC-CI) method (2011) (4)
- Theoretical Study of the Ionized Electronic Structure of the Octahedral Complex MoF6 (1996) (4)
- [Ischemic heart disease in patients with erectile dysfunction]. (2000) (4)
- Photophysical properties and vibrational structure of ladder-type penta p-phenylene and carbazole derivatives based on SAC-CI calculations (2011) (4)
- An MO Interpretation of the Chemical Shifts of the Binding Energies of Inner-shell Electrons. II. A Study of Intramolecular Shifts (1972) (4)
- [Microsurgical penile revascularization in patients with pure arteriogenic erectile dysfunction]. (2000) (4)
- Density matrix variational theory: Strength of Weinhold-Wilson inequalities (2003) (4)
- XPS of oxygen atoms on Ag(111) and Ag(110) surfaces: Accurate study with SAC/SAC‐CI combined with dipped adcluster model (2013) (4)
- Strain Effect on the Final State Density-of-State for Hole Scattering in Silicon (2003) (4)
- MAGNETIC PROPERTIES IN CHARGE-TRANSFER COMPLEXES OF HIGH-SYMMETRY ORGANIC ACCEPTORS (1992) (4)
- Light-Driven Proton, Sodium Ion, and Chloride Ion Transfer Mechanisms in Rhodopsins: SAC-CI Study. (2019) (4)
- 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. (2005) (4)
- Repulsive interaction of CO + and a Pt surface derived from very low energy ion scattering (1996) (4)
- Force in SCF Theories. First and second derivatives of the potential energy hypersurface of chemical reaction systems (1983) (4)
- CHAPTER 4 EXPLORING PHOTOBIOLOGY AND BIOSPECTROSCOPY WITH THE SACCI ( SYMMETRY-ADAPTED CLUSTER-CONFIGURATION INTERACTION ) METHOD (2008) (4)
- Theoretical study on the thermal and photochemical isomerization reactions of dicyanoacetylene complex of platinum Pt(PH3)2(C4N2) (1997) (3)
- Multiphoton ionization of Rb2 in the wavelength range 620-670 nm (1992) (3)
- General Coalescence Conditions for the Exact Wave Functions: Higher-Order Relations for Coulombic and Non-Coulombic Systems (2016) (3)
- Mechanism of the oxidation of acetylene on a Ag surface: dipped adcluster model study 1 Dedicated to (1999) (3)
- C4Cl: bent or linear? (2006) (3)
- Cluster quantum-chemical MINDO/3 study of HCOOH interactions with nonpolar (1010) surface of ZnO (1997) (3)
- Generalization of the Projection Space Improves the SAC-SD (symmetry-adapted cluster-singles and doubles) Method in Bond-breaking Systems (2005) (3)
- Threshold voltage of sub-10-nm-thick SOI MOSFET's at cryogenic temperature and quantum effects (2004) (3)
- AB INITIO ELECTRONIC STRUCTURES AND REACTIVITIES OF METAL CARBENE COMPLEXES (CO)5CR:CHOH AND (CO)4FE:CHOH (1983) (3)
- Quantum Mechanical Influence on Flat-Band Capacitance in Metal-Oxide-Semiconductor Structures with a Nanometer-Thick Silicon Oxide Film and the Impact of Oxide Charge Evaluation (2001) (3)
- Semi-empirical and practical model for low-electric field direct tunneling current estimation in nanometer-thick SiO2films (2000) (3)
- Accurate scaling functions of the scaled Schrödinger equation. (2021) (3)
- Excited states of Ne isoelectronic ions: SAC-CI study (2001) (3)
- Anisotropy and temperature dependence ofHc2 in layer superconductor: Pure and Fe-doped 2H−NbSe2 (1977) (2)
- Electron transfer in the c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis: ab initio theoretical study (2001) (2)
- The outer valence ionization energies of thiazyl cyanide (1998) (2)
- Solving the Schrödinger equation of atoms and molecules using one- and two-electron integrals only (2020) (2)
- SAC-CI Calculations of the Excited and Ionized States of Conjugated Molecules (1989) (2)
- General coalescence conditions for the exact wave functions. II. Higher-order relations for many-particle systems. (2014) (2)
- Excited states of Na and Al iso-electronic ions: Symmetry adapted cluster–configuration interaction study (2002) (2)
- 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. (2007) (2)
- Theoretical spectroscopy of O 1s and N 1s excited states of N2O (2011) (2)
- Symmetry and vibrationally resolved absorption spectra near the N K edges of N2O : experiment and theory (2011) (2)
- Relative coordinate representation for long-range interactions (1976) (2)
- Potential energy curves of the 5s Rydberg excited states and ionized states of Kr2 studied by the SAC-CI theory (1991) (2)
- COMMON NATURES OF THE ELECTRON CLOUD OF THE SYSTEMS UNDERGOING CHANGE IN NUCLEAR CONFIGURATION (2002) (2)
- Chemisorption and Chemical Reaction of Hydrogen on Metal and Metal Oxide Surfaces. (1995) (2)
- Free Complement Method for Solving the Schrödinger Equation: How Accurately Can We Solve the Schrödinger Equation (2009) (2)
- Direct local sampling method for solving the Schrödinger equation with the free complement - local Schrödinger equation theory (2022) (2)
- Photochemistry of Organic Light‐Emitting Diodes (2008) (2)
- SAC-CI methodology applied to molecular spectroscopy and photo-biology (2012) (2)
- Catalytic Reactions of Transition Metal Clusters and Surfaces From Ab-Initio Theory (1992) (2)
- Multi-References Cluster Expansion Theory and an Interaction of Hydrogen Molecule with Palladium (1986) (1)
- Dirac-Fock calculations of the magnetic shielding constants of / protons and heavy nuclei in XH Xs O, S, Se, and Te : (2000) (1)
- Electronic excited states of macrocyclic compounds: direct SAC-CI study (2011) (1)
- Electrostatic Force Study with Floating Wave Function. Comparative Study on the Origins of the Molecular Shapes of CH3+ and NH3 (1978) (1)
- An Improved Theory for Direct-Tunneling Current Characterization in a Metal-Oxide-Semiconductor System with Nanometer-Thick Silicon Dioxide Film (2000) (1)
- A theoretical study of the photochemical reductive elimination and thermal oxidative addition of molecular hydrogen from and to the Ir-complex (1998) (1)
- Free complement sij -assisted rij theory: Variational calculation of the quintet state of a carbon atom (2020) (1)
- Electronic Theory of the Chemisorption and Catalytic Reactions on Metal Surface (1993) (1)
- Ab initio MO calculations of model molecules for ribozyme reaction including an Mg2+ ion (1991) (1)
- Theoretical Study on the Catalytic Activities of Palladium for the Hydrogenation Reaction of Acetylene (1986) (1)
- Circular Dichroism Spectroscopy with the SAC-CI Methodology: A ChiraSac Study (2018) (1)
- Metal Chemical Shifts in NMR Spectroscopy — Ab Initio Calculations and Predictive Models (1985) (1)
- Potential curves of the lower nine states of Li2 molecule: Accurate calculations with the free complement theory and the comparisons with the SAC/SAC-CI results. (2022) (1)
- Theoretical study on the electronic spectrum of TcO4− (1995) (1)
- Cluster Expansion of the Wave Function. Valence Excitations and Ionizations of Pyridine. (1988) (1)
- Feasibility Study of Improved Expander Bleed Cycle and Expander Cycle Engines for SSTO Vehicle. (1996) (1)
- Cluster expansion of the wave function. Ionization and excitation spectra of no radical studied by the SAC and SAC-CI theory (2009) (1)
- [Noninvasive regional cerebral blood flow measurements by 99mTc-HMPAO using only three-head SPECT system]. (1994) (1)
- Ab initio molecular orbital model of scanning tunneling microscopy. Benzene and benzene adsorbed on a Ag surface (1997) (1)
- Theoretical Study of the Metal Chemical Shift in Nuclear Magnetic Resonance. Ag, Cd, Cu, and Zn Complexes (1984) (1)
- Color Tuning in Human Cone Visual Pigments: The Role of the Protein Environment (2012) (0)
- 53. A Method of Cross Talk Separation Using FACTOR ANALYSIS : Study of Processing (1991) (0)
- Solving the Schrödinger Equation for the Hydrogen Molecular Ion in a Magnetic Field Using the Free-Complement Method (2012) (0)
- Title General method of solving the Schrodinger equation of atoms and molecules (2021) (0)
- Iterative Complement (IC) method for solving the Schroedinger equation of Atoms and Molecules (2009) (0)
- 422 Clinical Evaluation of Cardiofocal collimator (1995) (0)
- Relativistic effects and the halogen dependencies in the 13C chemical shifts of CH4-nIn, CH4-nBrn, CCl4-nIn, and CBr4-nIn (n=0-4) (2001) (0)
- Ground and Excited States of Hemoglobin CO and Horseradish Peroxidase CO: SAC/SAC-CI Study. (1997) (0)
- Possibilities of the free-complement methodology for solving the Schrödinger equation of atoms and molecules (2016) (0)
- Structure of the exact wave function and a method of solving the Schroedinger equation. (2004) (0)
- Vibrational structure in C and O 1s photolonization of CO2 molecule (2007) (0)
- Inverse Hamiltonian method assisted by the complex scaling technique for solving the Dirac-Coulomb equation: Helium isoelectronic atoms (2020) (0)
- GENERALIZED-UHF THEORY FOR MAGNETIC PROPERTIES WITH QUASI-RELATIVISTIC HAMILTONIANS (2004) (0)
- S 1 Supporting information for : Pd ( II ) and Ni ( II ) complexes featuring a “ phosphasalen ” ligand : synthesis and DFT study (2011) (0)
- ChiraSac Study on Chiral Spectroscopy and Photobiology (2014) (0)
- 2P-280 Origin of color tuning in human red, green, and blue cone visual pigments(The 46th Annual Meeting of the Biophysical Society of Japan) (2008) (0)
- Abstract: Solving the Schrödinger and Dirac Equations of Atoms and Molecules with Massively Parallel Computer (2012) (0)
- Study of Lower Energy Phenol-Water 1 e n e 4 Complexes : Interpretation of Two Distinct Infrared Patterns in Spectra of Phenol-Water Tetramer † (0)
- Solving the Schroedinger equation for atoms and molecules. (2005) (0)
- Chapter 2 Circular Dichroism Spectroscopy with the SACCI Methodology : A ChiraSac Study (2018) (0)
- 67. Quantitative Analysis of Initial Height using Factor Analysis : Assessment of Brain Perfusion (1993) (0)
- Control of sub-2D graphene structure on SiC facets (2016) (0)
- Title Symmetry-resolved vibrational spectra of carbon K-shell photoelectron satellites in carbon monoxides: Experiment and theory (2018) (0)
- SPECIFIC HEAT OF SUPERCONDUCTING 2H-NbSe2DILUTELY DOPED WITH Fe (1978) (0)
- Synthesis and Photoreaction of 1,2,3,4-Tetra-tert-butylnaphthalene: A Highly Crowded Naphthalene Derivative and Its Valence Isomers. (1992) (0)
- Heterolytic adsorption of H-2 on ZnO(10(1)over-bar-0) surface: An ab initio SPC cluster model study (1999) (0)
- Excited States and Electron-transfer in Bacterial Photosynthetic Reaction Center: SAC-CI Theoretical Study (2019) (0)
- Poster: Solving the Schrödinger and Dirac Equations of Atoms and Molecules with Massively Parallel Computer (2012) (0)
- 80. Precision of cross calibration factor in regional cerebral blood flow (1992) (0)
- Photochemistry of Biological Chemosensors, Organic Light-Emitting Diodes, and Inner-shell Electronic Processes (2008) (0)
- Publisher's Note: “Electronic transitions in cis- and trans-dichloroethylenes and tetrachloroethylene” [J. Chem. Phys. 129, 174506 (2008)] (2009) (0)
- 9: Using non-invasive synchrotronbased analytical techniques in animal nutrition: a novel approach (2019) (0)
- Title Iterative CI general singles and doubles (ICIGSD) method for calculating the exact wave functions of the ground and excited dstates of molecules (2018) (0)
- Au th or ' s pe rs on al co py Vibrationally resolved nitrogen K-shell photoelectron spectra of the dinitrogen oxide molecule : Experiment and theory (2007) (0)
- ELECTROSTATIC FORCE THEORY FOR A MOLECULE AND INTERACTING MOLECULES PART 4, LONG-RANGE FORCES BETWEEN TWO ATOMS (2002) (0)
- Coupling between Substituents as a Function of Cage Structure : Synthesis and Valence Ionized States of Bridgehead Disubstituted Parent and Hexafluorinated Bicyclo ACHTUNGTRENNUNG [ 1 . 1 . 1 ] pentane Derivatives C (2007) (0)
- 119. MTF obtained by Fourier transform of square wave chart imag : 2nd report Automatic measurement (1993) (0)
- 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. (2020) (0)
- Additions and Corrections - Structure and Reactivity of α, β-Unsaturated Ethers. The Acid-Catalyzed Hydrolysis of Alkenyl Alkyl Ethers. (1968) (0)
- Studies on the orbital theories for open-shell systems and the molecular electronic structure (1971) (0)
- 242. Quantitative Analysis of Initial Height using Factor Analysis : Assessment of Transplanted Kidney (1992) (0)
- First Experimental Observation and Theoretical Verification of Valence-Band Electron Direct-Tunneling Current in SiO2 Films (2000) (0)
- X-ray Photoelectron Spectroscopy of Thymine and 5-Bromouracil Studied by Symmetry-Adapted-Cluster Configuration-Interaction (SAC-CI) Theory (2022) (0)
- 381. MTF by Fourier transform using square wave chart (1992) (0)
- 250. A Method of Cross Talk Separation Using FACTOR ANALYSIS : Estimation of Scatter Induced by Collimator (1993) (0)
- Theoretical Study on the Methane Activation Reactions by Pt, Pt+, and Pt- Atoms. (1993) (0)
- Mechanism of methanol synthesis on Cu(100) and Zn/Cu(100) surfaces: Comparative dipped adcluster model study Dedicated to Professor Michael C. Zerner in celebration of his 60th birthday. (2000) (0)
- FORCE AND DENSITY STUDY ON THE CHEMICAL REACTION PROCESS NH2 + H → NH3 (1978) (0)
- Keiji Morokuma. (2018) (0)
- Relativistic Effects and the Halogen Dependencies in the 13 C Chemical Shifts (2001) (0)
- 2P318 Theoretical Study of Photoinduced Electron Transfer in a Bacterial Photosynthetic Reaction Center : Multi-core QM/MM geometry optimization(Photobiology-photosynthesis,Poster Presentations) (2007) (0)
- [Comparison of digital subtraction angiography, CT angiography, and ultrasonic Doppler examination in the evaluation of penile arterial lesions]. (2001) (0)
- National Medal of Science: A. P. Alivisatos and G. L. Richmond / National Medal of Technology and Innovation: J. M. DeSimone / WATOC Schrödinger Medal: H. Nakatsuji / WATOC Dirac Medal: J. Neugebauer. (2016) (0)
- Photoswitchable Drugs and Insulin Release: Molecular Events in EPAC2A Protein (2018) (0)
- Free Complement theory as an exact and general electronic structure theory (2018) (0)
- Regular article Equation for the direct determination of the density matrix: Time-dependent density equation and perturbation theory* (1999) (0)
- 2P304 Color-tuning mechanism of Bacteriorhodopsin in the photocycle : A SAC-CI theoretical study(Native and artificial biomembranes-transport,Poster Presentations) (2007) (0)
- Synthesis and Property of (6)‐1,4‐Cyclophaneanthraquinone: A Novel Anthraquinone Derivative Undergoing Photovalence Isomerization. (1992) (0)
- Supplementary Information (2021) (0)
- Analytical potential curve from Non-Born-Oppenheimer wave function: Application to hydrogen molecular ion (2016) (0)
- TIlE EXCITED AND IONIZED STATES OF CONJUGATED MOLECULE:S (1989) (0)
- [Excited states and electron transfer in the photosynthetic reaction center of Rhodopseudomonas viridis: SAC-CI study]. (2000) (0)
- 488. A Method of Cross Talk Separation Using FACTOR ANALYSIS : Estimation of Scatter (1992) (0)
- 1P265 SAC-CI Theoretical Study of the Opsin Dependence of Retinal Protein (2004) (0)
- Electronic structure and optical properties of conjugated molecules: SAC-CI study (2012) (0)
- Theoretical Spectroscopy of Inner-Shell Electronic Processes and Photochemistry of Fluorescent Molecules (2009) (0)
- Structure of the exact wave function: progress report (2003) (0)
- Electronic excitation spectra of Cl 2 O, ClOOCl, and F 2 O: A SAC-CI study (2002) (0)
- 4 P 038 C 4 Cl revisited in a SACCI general-R light (2006) (0)
- Quantization Effect in Temperature Dependence of Threshold Voltage of Extremely-Thin SOI MOSFETs (2000) (0)
- 2P-275 Theoretical study of color-tuning mechanism : Deprotonated Retinal Schiff-base in Bacteriorhodopsin photo-cylcle(The 46th Annual Meeting of the Biophysical Society of Japan) (2008) (0)
- 2P394 On the Yellow-Green Bioluminescence in North American Firefly : SAC-CI Study(45. Electronic structure,Poster Session,Abstract,Meeting Program of EABS & BSJ 2006) (2006) (0)
- Publisher's Note: Full configuration-interaction calculations with the simplest iterative complement method: Merit of the inverse Hamiltonian [Phys. Rev. A 84, 062507 (2011)] (2011) (0)
- Accurately predictive quantum chemistry that combines quantum principles and chemical formulas (2016) (0)
- Photoelectron spectrum of NO2−: SAC‐CI gradient study of vibrational‐rotational structures (2018) (0)
- Accurate Hellmann-Feynman Force Method for the Study of the First and Second Derivatives of Potential Energy Hypersurface (1984) (0)
- Solving the Schrödinger equation of a planar model H4 molecule (2023) (0)
- Chemiexcitation of Naphthacenequinone Derivative via the Thermal Cycloreversion of the Corresponding hemi-Dewar-naphthacenequinone. (1992) (0)
- SAC-CI study of the excited states of porphyrins (1996) (0)
- I-S Theory and Applications of Relativistic Quantum-Chemical Methods to Molecular Properties of Compounds Containing Heavy Elements (2006) (0)
- Dipped Adcluster Model Study of Surface Reactions (1996) (0)
- ELECTRONIC STRUCTURES AND REACTIVITIES OF METAL-CARBON MULTIPLE BONDS; SCHROCK-TYPE METAL-CARBENE AND METAL-CARBYNE COMPLEXES (1985) (0)
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What Schools Are Affiliated With Hiroshi Nakatsuji?
Hiroshi Nakatsuji is affiliated with the following schools:
