論文
331) Inner-Shell Ionizations and Satellites Studied by the Open-Shell Reference (OR) Symmetry-Adapted Cluster (SAC)/SAC Configuration Interaction (CI) Method, Y. Ohtsuka and H. Nakatsuji, J. Chem. Phys. in press.
330) Electronic Spectra and Photodissociation of Vinyl Chloride - A SAC-CI Study, S. Arulmozhiraja, R. Fukuda, M. Ehara, H. Nakatsuji, J. Chem. Phys. in press.
329) Vibrationally resolved C and O 1s photoelectron spectra of carbon monoxide, M. Matsumoto, K. Ueda, E. Kukk, H. Yoshida, T. Tanaka, M. Kitajima, H. Tanaka, Y. Tamenori, K. Kuramoto, M. Ehara, and H. Nakatsuji, Chem. Phys. Lett. 417, 89-93 (2006).
328) Free ICI (Iterative Complements Interaction) Calculations of Hydrogen Molecule, Y. Kurokawa, H. Nakashima, and H. Nakatsuji, Phys. Rev. A, in press.
327) General Method of Analytically Solving the Schrödinger Equation of Atoms and Molecules, H. Nakatsuji, Phys. Rev. A, in press.
326) Reversible Binding of Dioxygen to Fe-porphyrin Complex, H. Nakashima, J. Hasegawa, and H. Nakatsuji, J. Comp. Chem. 2005, in press.
325) Theoretical Studies on Magnetic Circular Dichroism by the Finite Perturbation Method and Relativistic Corrections, Y. Honda, M. Hada, M. Ehara, H. Nakatsuji, J. Chem. Phys. 123, 164113-1-9 (2005).
324) Valence Ionized States with Low-lying Satellites: n-pi* and pi-pi* Transitions in 4pi-Electron Molecules, M. Ehara, M. Nakata, H. Nakatsuji, Mol. Phys. in press.
323) Quasi-relativistic Theory for the Magnetic Shielding Constant. III. Quasi-relativistic Second-order Møller–Plesset Perturbation Theory and its Application to Tellurium Compounds, R. Fukuda and H. Nakatsuji, J. Chem. Phys. 123, 044101-1-10 (2005).
322) Mechanism of Color-Tuning in Retinal Proteins: SAC-CI and QM/MM Study, K. Fujimoto, J. Hasegawa, S. Hayashi, S. Kato, H. Nakatsuji, Chem. Phys. Lett., 414, 239-242 (2005).
321) Generalization of the Projection Space Improves the SAC-SD (symmetry-adapted cluster-singles and doubles) Method in Bond-breaking Systems, Jun-ya Hasegawa and Hiroshi Nakatsuji, Chem. Letters. 34, 1356-1357 (2005).
320) Mechanism and Excited States and Electron Transfer Mechanism in the Photosynthetic Reaction Center of Rhodobactor Sphaeroides: SAC-CI Theoretical Study, J. Hasegawa and H. Nakatsuji, Chemistry Letters. 34, 1242-1243 (2005).
319) SAC-CI Theoretical Study on the Structure of Phytochromobilin in the Pr and Pfr Forms, J. Hasegawa, M. Isshiki, K. Fujimoto, and H. Nakatsuji, Chem. Phys. Lett., 410, 90-93 (2005).
318) SAC-CI Theoretical Investigation on Electronic Structure of Fluorene-Thiophene Oligomers, P. Poolmee, S. Hannongbua, M. Ehara, H. Nakatsuji, Polymer, 46, 6474-6481 (2005).
317) Theoretical Fine Spectroscopy with SAC-CI Method: Outer- and Inner-Valence Ionization Spectra of Furan, Pyrrole, and Thiophene, M. Ehara, Y. Ohtsuka, H. Nakatsuji, M. Takahashi, Y. Udagawa, J. Chem. Phys. 122, 234319-1-10 (2005).
316) Outer- and inner-valence ionization spectra of CO and N2: SAC-CI general-R study, M. Ehara, M. Ishida, H. Nakatsuji, Collection of Czechoslovak Chemical Communications, 70, 881-904 (2005). (Paldus Volume)
315) Symmetry-Resolved Vibrational Spectra of Carbon K-shell Photoelectron Satellites in Carbon Monoxide: Experiment and Theory, K. Ueda, M. Hoshino, T. Tanaka, M. Kitajima, H. Tanaka, A. De Fanis, Y. Tamenori, M. Ehara, F. Oyagi, K. Kuramoto, H. Nakatsuji, Phys. Rev. Lett., 94, 243004 1-4 (2005).
314) Theoretical Surface Spectroscopy of NO on Pt (111) Surface with DAM (dipped adcluster model) and SAC-CI (symmetry-adapted-cluster configuration-interaction) Method, H. Nakatsuji, N. Matsumune, and K. Kuramoto, J. Chem. Theor. Comp. 1, 239-247 (2005).
313) Excited States of Porphyrin Isomers and Porphycene Derivatives: A SAC-CI Study, J. Hasegawa, K. Takata, T. Miyahara, S. Neya, M. J. Frisch, and H. Nakatsuji, J. Phys. Chem. A, 109(14), 3187-3200 (2005).
312) Aza-substitution Effect on the Q-band Excitations of Free-base Porphin, Chlorin, and Bacteriochlorin: SAC-CI Theoretical Study, J. Hasegawa, T. Kimura, and H. Nakatsuji, J. Por. Phtha., 9, 305 (2005).
311) Theoretical Fine Spectroscopy with SAC-CI General-R Method: First-row K-shell Ionizations and Their Satellites, K. Kuramoto, M. Ehara, H. Nakatsuji, J. Chem. Phys. 122, 014304-1-7 (2005).
310) Relativistic Configuration Interaction and Coupled Cluster Methods Using Four-Component Spinors: Magnetic Shielding Constants of HX and CH3X (X = F, Cl, Br, I) M. Kato, M. Hada, R. Fukuda, H. Nakatsuji, Chem. Phys. Lett., 408, 1150-156 (2005).
309) C1s and O1s Photoelectron Spectra of Formaldehyde with Satellites: Theory and Experiment, K. Kuramoto, M. Ehara, H. Nakatsuji, M. Kitajima, H. Tanaka, A. De Fanis, Y. Tamenori, K. Ueda, J. Electron Spectrosc. Relat. Pheonom. 142, 253-259 (2005).. (Dedicated to the celebration of the many contributions of Katsumi Kimura, entitled “Recent Advances and Future Prospects in Electron Spectroscopy”).
308) Iterative CI General Singles and Doubles (ICIGSD) Method for Calculating the Exact Wave Functions of the Ground and Excited States of Molecules H. Nakatsuji, M. Ehara, J Chem. Phys, 122, 194108 1-7 (2005).
307) Analytically Solving Relativistic Dirac-Coulomb Equation for Atoms and Molecules, H. Nakatsuji and H. Nakashima, Phys. Lev. Lett., 95, 050407 (2005).
306) Theoretical Study of the Singlet and Triplet Vertical Electronic Transitions of Styrene by the Symmetry Adapted Cluster-Configuration Interaction Method, J. Wan, H. Nakatsuji, Chem. Phys., 302, 125-134 (2004).
305) Generalized-UHF Theory for Magnetic Properties with Quasi-Relativistic Hamiltonian, R. Fukuda, M. Hada, and H. Nakatsuji, Rec. Adv. Comp. Chem. 5, 191-220 (2004).
304) H. Nakatsuji, Scaled Schrödinger Equation and the Exact Wave Function, Phys. Rev. Lett. 93, 030403 (2004).
303) Anlytical Energy Gradient of the Symmetry-Adapted-Cluster Configuration-Interactiono General-R Method for Singlet to Septet Ground and Excited States, M. Ishida, K Toyota, and M. Ehara, M. J. Frich, H. Nakatsuji, J. Chem. Phys., 120, 2593-2605 (2004)
302) Experimental Study and Ab Initio Molecular Orbital Calculation on the Photolysis of n-butyrophenone Included within the Alkali Metal Cation-exchanged ZSM-5 Zeolite, H. Yamashita, S. Takada, M. Hada, H. Nakatsuji, M. Anpo, J. Photochem. Photobio. A, 160, 37-42 (2003)
301) Density Matrix Variational Theory: Strength of Weinhold-Wilson Inequalities, M. Nakata, M. Ehara and H. Nakatsuji, Fund. Worl. Quat. Chem., I, 543-557 (2003)
300) Electronic Excitations of the Green Fluorescent Protein Chromophone in its Protoonation States: SAC/SAC-CI Study, A.K. Das, J. Hasegawa, T. Miyahara, M. Ehara and H. Nakatsuji, J. Comp. Chem., 24, 1421-1431 (2003)
299) Generalized-UHF Theory for Magnetic Properties with Quasi-Relativistic Hamiltonian, R. Fukuda, M. Hada, and H. Nakatsuji, Rec. Adv. Comp. Chem. 6, in press
298) SAC-CI General?R Method: Theory and Applications to the Multi-Electron Processes, M. Ehara, M. Ishida, K. Toyota, H. Nakatsuji, 293-319 (2003)
297) Theoretical Investigation on the Valance Ionization Spectra of Cl2O, ClOOCl, and F2O by Correlation-Based Configuration Interaction Methods, P. Tomasello, M. Ehara, and H. Nakatusji, J. Chem. Phys., 118, 5811-5820 (2003)
296) Fine Theoretical Spectroscopy Using SAC-CI General-R Method: Outer- and Inner-Valence Ionization Spectra of N2O and HN3, M. Ehara, S. Yasuda and H. Nakatsuji, Z. Phys. Chem., 217, 161-176 (2003)
295) Singularity-Free Analytical Energy Gradients for the SAC/SAC-CI Method: Coupled Perturbed Minimum Orbital-Deformation (CPMOD) Approach, K. Toyota, M. Ishida, M. Ehara, M. J. Frisch, H. Nakatsuji, Chem. Phys. Lett., 367, 730-736 (2003)
294) Energetics of the Electron Transfer from Bacteriophephytin to Ubiquinone in the Photosynthetic Reaction Center of Rhosopseudomonas Viridis: Theoretical Study, J. Hasegawa, M. Ishida, and H. Nakatsuji, J. Phys. Chem. B, 107, 838-847 (2003)
293) Quasirelativistic Theory for the Magnetic Shielding Constant. II. Gauge-Including Atomic Orbitals and Applications to Molecules, R. Fukuda, M. Hada, and H. Nakatsuji, J. Chem. Phys., 118, 1027-1035 (2003)
292) Quasirelativistic Theory for the Magnetic Shielding Constant. I. Formulation of Douglass-Kroll-Hess Transformation for the Magnetic Filed and Its Application to Atomic Systems, R. Fukuda, M. Hada, and H. Nakatsuji, J. Chem. Phys., 118, 1015-1026 (2003)
291) Excited and Ionized States of p-Benzoquione and Its Anion Radical: SAC-CI Theoretical Study, Y. Honda, M. Hada, M. Ehara and H. Nakatsuji, J. Phys. Chem. A., 106, 3838-3849 (2002)
290) Excited States of Na and Al Iso-Electronic Ions: SAC-CI Study, A.K. Das, M. Ehara, H. Nakatsuji, Intern. J. Quantum Chem., 87, 81-88 (2002)
289) Ground and Excited States of Linked and Fused Zinc Porphyrin Dimers: SAC-CI Study, T. Miyahara. H. Nakatsuji, and J. Hasegawa A. Osuka, N. Aratani, and A. Tsuda, J. Chem. Phys., 117, 11196-11207 (2002)
288) Density Functional Study on Geometry and Electronic Structure of Nitrile Hydratase Ative Site Model, W. Nowak, Y. Ohtsuka, J. Hasegawa, H. Nakatsuji, Intern. J. Quantum. Chem., 90, 1174-1187 (2002)
287) Ionized and Excited States of Ferrocene: Symmertry Adapted Cluster - Configuration Interaction Study, K. Ishimua, M. Hada, and H. Nakatsuji, J. Chem. Phys., 117, 6533-6537 (2002)
286) Elimination of Singularities in Molecular Orbital Derivatives: Minimum Orbital-Deformation (MOD) Method, K. Toyoda, M. Ehara, H. Nakatsuji, Chem. Phys. Lett., 356, 1-6 (2002)
285) Fine Theoretical Spectroscopy Using SAC-CI General-R Method: Outer- and Inner-Valance Ionization Spectra of CS2 and OCS, M. Ehara, M. Ishida, and H. Nakatsuji, J. Chem. Phys., 117, 3248-3255 (2002)
284) Excited and Ionized States of Aniline: SAC-CI Theoretical Study, Y. Honda, M. Hada, M. Ehara, and H. Nakatsuji, J. Chem. Phys., 117, 2045-2052 (2002)
283) Structure of the Exact Wave Function. V. Iterative Configuration Interaction Method for Molecular Systems within Finite Basis, H. Nakatsuji and M. Ehara, J. Chem. Phys., 117, 9-12 (2002)
282) Density Matrix Varitional Theory: Application to the Potential Energy Surfaces and Strongly Correlated Systems, M. Nakata, M. Ehara, and H. Nakatsuji, J. Chem. Phys., 116, 5432-5439 (2002)
281) Molecular Structure and Excited States of CpM(CO)2 (Cp= 5-C5H5; M=Rh, Ir) and [Cl2Rh(CO)2]-. Theoretical Evidence for a Competitive Charge Transfer Mechanism, Z. Hu, R. J. Boyd, and H. Nakatsuji, J. Am. Chem. Soc., 124, 2664-2671 (2002)
280) Electronic Excitation Spectra of Cl2O, ClOOCl, and F2O: A SAC-CI Study, P.Tomasello, M. Ehara and H. Nakatsuji, J. Chem. Phys., 116, 2425-2432 (2002)
279) Outer- and Inner-Valance Ionization Spectra of NH3, PH3, and AsH3: SAC-CI General-R Study, M. Ishida, M. Ehara, and H. Nakatsuji, J. Chem. Phys., 116, 1934-1943 (2002)
278) Relativistic Effects on Magnetic Circular Dichroism Studied by GUHF/SECI Method, Y. Honda, M. Hada, M. Ehara, H. Nakatsuji, J. Downing, J. Michl, Chem. Phys. Lett., 355, 219-225 (2002)
277) Ab Initio Study of Lower Energy Phenol-Water1<n<4 Complexes: Interpretation of Two Distinct Infrared Patterns in Spectra of Phenol-Water Tetramer, E. S. Kryachko and H. Nakatsuji, J. Phys. Chem. A, 106, 731-742 (2002)
276) Inverse Schrodinger Equation and the Exact Wave Function, H. Nakatsuji, Phys. Rev. A 65, 052122-1-15 (2002)
275) Structure of the Exact Wave Function. IV. Excited Sates from Exponential Ansatz and Comparative Calculations by the Iterative Configuration Interaction and Extended Coupled Cluster Theories, H. Nakatsuji, J. Chem. Phys., 116, 1811-1824 (2002)
274) Theoretical Study on the Outer- and Inner-Valence Ionization Spectra of H2O, H2S and H2Se Using the SAC-CI General-R Method, M. Ehara, M. Ishida, and H. Nakatsuji, J. Chem. Phys., 114, 8990-8999 (2001)
273) Variational Calculations of Fermion Second-Order Reduced Density Matrices by Semidefinite Programming Algorithm, M. Nakata, H. Nakatsuji, M. Ehara, M. Fukuda, K. Nakata, and K. Fujisawa, J. Chem. Phys., 114, 8282-8292 (2001)
272) Quasirelativistic Study of 125Te Nuclear Magnetic Shielding Constants and Chemical Shifts, M. Hada, J. Wan, R. Fukuda, H. Nakatsuji, J. Comp. Chem., 22, 1502-1508 (2001)
271) 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. Yamashita, M. Nishimura, H. Bessho, S. Takada, T. Nakajima, M. Hada, H. Nakatsuji, M. Anpo, Res. Chem. Intermed., 27(1,2) 89-102 (2001)
270) Relativistic Effects and the Halogen Dependencies in the 13C Chemical Shifts of CH4-nIn, CH4-nBrn, CCl4-nIn, and CBr4-nIn (n=0-4), S. Fukawa, M. Hada, R. Fukuda, S. Tanaka, H. Nakatsuji, J. Comp. Chem., 22(5), 528-536 (2001)
269) Quasi-Relativistic Study of 199Hg Nuclear Magnetic Shielding Constants of Dimethylmercury, Disilylmercury and and Digermylmercury, J. Wan, R. Fukuda, M. Hada, and H. Nakatsuji, J. Phys. Chem. A, 105, 128-133 (2001)
268) Analytical Energy Gradient of High-Spin Multiplet State Calculated by the SAC-CI Method, M. Ishida, K. Toyoda, M. Ehara, H. Nakatsuji, Chem. Phys., Lett. 350, 351-358 (2001)
267) Analytical Energy Gradients of the Excited, Ionized and Electron-Attached States Calculated by the SAC-CI General-R Method, M. Ishida, K. Toyoda, M. Ehara, H. Nakatsuji, Chem. Phys. Lett., 347, 493-498 (2001)
266) SAC/SAC-CI Study of the Ground, Excited, and Ionized States of Cytochromes P450CO, T. Miyahara, Y. Tokita, and H. Nakatsuji, J. Phys. Chem. B, 105, 7341-7352 (2001)
265) Excited States of Ne Isoelectronic Ions: SAC-CI study, A. K. Das, M. Ehara, and H. Nakatsuji, Eur. Phys. J. D 13, 195-200 (2001)
264) Excited States of Four Hemes in C-Type Cytochrome Subunit of the Photosynthetic Reaction Center of Rhodopseudomonas Viridis: SAC-CI Calculations, K. Ohkawa, M. Hada, and H. Nakatsuji, J. Porphyrins and Phthalocyanines, 5, 256-266 (2001)
263) Electron Excitation of Thiophene Studied by SAC-CI Method, J. Wan. M. Hada, M. Ehara, and H. Nakatsuji, J. Chem. Phys., 114, 842-850 (2001)
262) Electron Transfer in the C-Type Cytochrome Subunit of the Photosynthetic Reaction Center of Rhodopseudomonas Viridis: Ab Initio Theoretical Study, Y. Ohtsuka, K. Ohkawa, H. Nakatsuji, J. Comp. Chem., 22, 521-527 (2001)
261) The Role of Proteins in the Electron Transfer in the Photosynthetic Reaction Center of Rhodopseudomonas Viridis: Bacteriopheophytin to Ubiquinone, H. Ito and H. Nakatsuji, J. Comp. Chem., 22, 265-272 (2001)
260) Electronic Excitation and Ionization Spectra of Azabenzenes: Pyridine Revisited by the SAC-CI Method, J. Wan, M. Hada, M. Ehara, and H. Nakatsuji, J. Chem. Phys., 114, 5117-5123 (2001)
259) Structure of the Exact Wave Function. III. Exponential Ansatz, H. Nakatsuji, J. Chem. Phys., 115, 2465-2475 (2001).
258) Structure of the Exact Wave Function. II. Iterative Configuration Interaction Method, H. Nakatsuji and E. R. Davidson, J. Chem. Phys. 115, 2000-2006 (2001)
257) Direct Determination of Second-Order Density Matrix Using Density Equation: Open-Shell System and Excited State, M. Nakata, M. Ehara, K. Yasuda, and H. Nakatsuji, J. Chem. Phys., 112, 8772-8778 (2000)
256) 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, M. Hada, R. Fukuda, and H. Nakatsuji, Chem. Phys. Lett., 321, 452-458 (2000)
255) Mechanism of Methanol Synthesis on Cu(100) and Zn/Cu(100) Surfaces: Comparative Dipped Adcluster Model Study, H. Nakatsuji and Zhen-Ming Hu, Intern. J. Quantum Chem., 77, 341-349 (2000)
254) Electronic Excitation Spectra of Furan and Pyrolle: Revisit by the SAC-CI Method, J. Wan, J. Meller, M. Hada, M. Ehara, and H. Nakatsuji, J. Chem. Phys., 113(18), 7853-7866 (2000)
253) Electronic Excitation and Ionization Spectra of Cyclopentadiene: Revisit by the SAC-CI Method, J. Wan, M. Ehara, M. Hada, and H. Nakatsuji, J. Chem. Phys., 113, 5245-5252 (2000)
252) Density Equation Theory in Chemical Physics, H. Nakatsuji, in Many-Electron Densities and Reduced Density Matrices, Kluwer Academic/Plenum Publishers, 85-116, (2000)
251) Structure of the Exact Wave Function, H. Nakatsuji, J. Chem. Phys., 113, 2949-2956 (2000)
250) CASSCF Study of Bonding in NiCO and FeCO, X. Xu, X. Lu, N. Q. Wang, Q. E. Zhang, M. Ehara, H. Nakatsuji, Intern. J. Quantum Chem., 72, 221-231 (1999)
249) Direct Determination of the Density Matrix Using the Density Equation: Potential Energy Curves of HF, CH4, BH3, NH3, and H2O, M. Ehara, M. Nakata, H. Kou, K. Yasuda, H. Nakatsuji, Chem. Phys. Lett., 305 (5,6), 483-488 (1999)
248) Mechanism of the Hydrogenation of CO2 to Methanol on a Cu(100) Surface: Dipped Adcluster Model Study, Z. M. Hu, K. Takahashi, and H. Nakatsuji, Sur. Sci., 442,(1), 90-106 (1999)
247) Cluster Modeling of Metal Oxides: Case Study of MgO and the CO/MgO Adsorption System, X. Xu, H. Nakatsuji, X. Lu, M. Ehara, Y. Cai, N.Q. Wang and Q.E. Zhang, Theoret. Chem. Accounts, 102, 170-179 (1999)
246) Active Sites for Methanol Synthesis on a Zn/Cu(100) Catalyst, Z. M. Hu, and H. Nakatsuji, Chem. Phys. Lett., 313 (1,2), 14-18 (1999)
245) Dirac-Fock Calculations of Magnetic Shielding Constants: Hydrogen Molecule and Hydrogen Halides, M. Hada, Y. Ishikawa, J. Nakatani, and H. Nakatsuji, Chem. Phys. Lett., 310 (3,4), 342-346 (1999)
244) Theoretical Study of the Decomposition of HCOOH on an MgO(100) Surface, M. Lintuluoto, H. Nakatsuji, M. Hada, and H. Kanai, Surf. Sci., 429 (1-3), 133-142 (1999)
243) Adsorption and Disproportionation Reaction of OH on Ag Surfaces: Dipped Adcluster Model Study, Z. M. Hu, and H. Nakatsuji, Surf. Sci., 425 (2-3), 296-312 (1999)
242) Heterolytic Adsorption of H2 on ZnO(1010) Surface: An Ab Initio SPC Cluster Model Study,X. Lu, X. Xu, N. Wang, Q. Zhang, M. Ehara, and H. Nakatsuji, J. Phys. Chem. B, 103, 2689-2695 (1999)
241) Mechanism of the Oxidation of Acetylene on a Ag Surface: Dipped Adcluster Model Study, Z. M. Hu, H. Ito, S. Hara, and H. Nakatsuji, J. Mol. Struct. (Theochem), 461-462, 29-40 (1999)
240) SAC-CI General-R Study of the Ionization Spectrum of HCl, M. Ehara, P. Tomasello, J. Hasegawa, and H. Nakatsuji, Theor. Chem. Acc., 102 (1-6), 161-164 (1999)
239) Energy Gradient Method for the Ground, Excited, Ionized, and Electron-Attached States Calculated by the SAC-CI Method, T. Nakajima, and H. Nakatsuji, Chem. Phys., 242, 177-193 (1999)
238) Ionization Spectrum of CO2 Studied by the SAC-CI General-R Method, M. Ehara and H. Nakatsuji, Spectrochim. Acta (A) 55, 487-493 (1999)
237) Equation for the Direct Determination of the Density Matrix: Time-Dependent Density Equation and Perturbation Theory, H. Nakatsuji, Theor. Chem. Acc. 102(1-6), 97-104 (1999)
236) Force Concept for Predicting the Geometries of Molecules in an External Electric Field, Y. Honda and H. Nakatsuji, Chem. Phys. Lett., 293, 230-238 (1998)
235) SPC Cluster Modeling of Metal Oxides: Ways of Determining the Values of Point Charges in the Embedded Cluster Model, X. Xu, H. Nakatsuji, M. Ehara, X. Lu, N. Q. Wang, and Q. E. Zhang, Science in China (Series B), 41 (2), 113-121 (1998)
234) SPC Cluster Modeling Method of Metal Oxides - Charge-Consistency of the Embedded Cluster, X. Xu, H. Nakatsuji, M. Ehara, X. Lu, N. Q. Wang, and Q. E. Zhang, Science in China (Series B), 28(1), (1998)
233) Self-Condensation Reaction of Lithium (Alkoxy)silylenoid: A Model Study by ab Initio Calculation, Y. Tanaka, M. Hada, A. Kawachi, K. Tamao, and H. Nakatsuji, Organometallics, 17 (21), 4573-4577 (1998)
232) Cluster Modeling of Metal Oxides: the Influence of the Surrounding Point Charges on the Embedded Cluster, X. Xu, H. Nakatsuji, M. Ehara, X. Lu, N. Q. Wang, and Q. E. Zhang, Chem. Phys. Lett., 292(3), 282-288 (1998)
231) Cluster Modeling of Metal Oxides: How to Cut Out a Cluster?, X. Lu, X. Xu, N. Wang, Q. Zhang, M. Ehara, and H. Nakatsuji, Chem. Phys. Lett., 291(3,4), 445-452 (1998)
230) Oxidation Mechanism of Propylene on an Ag Surface: Dipped Adcluster Model Study, Z. Hu, H. Nakai, and H. Nakatsuji, Surf. Sci., 401(3), 371-391 (1998)
229) First-Principles Molecular Dynamics Study of CO Adsorptionn on the Si(001) Surface, Y. Imamura, N. Matsui, Y. Morikawa, M. Hada, T. Kubo, M. Nishijima, and H. Nakatsuji, Chem. Phys. Lett., 287(1,2), 131-136 (1998)
228) Theoretical Study on the Decomposition of HCOOH on a ZnO(1010) Surface, M. Yoshimoto, S. Takagi, Y. Umemura, M. Hada, and H. Nakatsuji, J. Catal., 173, 53-63 (1998)
227) Relativistic Theory of the Magnetic Shielding Constant: A Dirc-Fock Finite Perturbation Study, Y. Ishikawa, T. Nakajima, M. Hada, and H. Nakatsuji, Chem. Phys. Lett., 283(1,2), 119-124 (1998)
226) Second-order Perturbative Approximation to the SAC/SAC-CI Method, T. Nakajima and H. Nakatsuji, Chem. Phys. Lett., 300 (1), 1-8 (1998)
225) Mechanism and Unidirectionality of the Electron Transfer in the Photosynthetic Reaction Center of Rhodopseudomonas Viridis: SAC-CI Theoretical Study, J. Hasegawa and H. Nakatsuji, J. Phys. Chem. B, 102 (50), 10420-10430 (1998)
224) Excited States of the Photosynthetic Reaction Center of Rhodopseudomonas Viridis: SAC-CI Study, J. Hasegawa, K. Ohkawa, H. Nakatsuji, J. Phys. Chem. B, 102 (50), 10410-10419 (1998)
223) Excited States and Electron Transfer Mechanism in the Photosynthetic Reaction Center of Rhodopseudomonas Viridis: SAC-CI Study, H. Nakatsuji, J. Hasegawa, and K. Ohkawa, Chem. Phys. Lett., 296 (5,6), 499-504 (1998)
222) Theoretical Study on the Ionized States of Ethylene by the SAC-CI (general-R) Method, J. Hasegawa, M. Ehara, and H. Nakatsuji, Chem. Phys., 230(1), 23-30 (1998)
221) Electronic Structures of MoF6 and MoOF4 in the Ground and Excited States: A SAC-CI and Frozen-Orbital-Analysis Study, H. Nakai, H. Morita, P. Tomasello, and H. Nakatsuji, J. Phys. Chem. A, 102 (11), 2033-2043 (1998)
220) SAC-CI Study on the Excited and Ionized States of Free-Base Porphin: Rydberg Excited States and Effect of Polarization and Rydberg Functions, Y. Tokita, J. Hasegawa, and H. Nakatsuji, J. Phys. Chem. A, 102(10), 1843-1849 (1998)
219) The Outer Valence Ionization Energies of Thiazyl Cyanide, P. Tomasello, J. Hasegawa, and H. Nakatsuji, Europhys. Lett., 41(6), 611-616 (1998)
218) Ionization Spectra of XONO2 (X=F,Cl,Br,I) Studied by the SAC-CI Method, M. Ehara, Y. Ohtsuka, and H. Nakatsuji, Chem. Phys., 226 (1,2), 113-123 (1998)
217) Theoretical Study of the Excited States of Chlorin, Bacteriochlorin, Pheophytin a, and Chlorophyll a by the SAC/SAC-CI Method, J. Hasegawa, Y. Ozeki, K. Ohkawa, M. Hada, and H. Nakatsuji, J. Phys. Chem. B, 102 (7), 1320-1326 (1998)
216) Outer- and Inner-Valence Ionization Spectra of N2 and CO: SAC-CI (general-R) Spectra Compared with the Full-CI One, M. Ehara and H. Nakatsuji, Chem. Phys. Lett., 282(5,6) 347-354 (1998)
215) Direct Determination of the Quantum-Mechanical Density Matrix Using the Density Equation. II., K. Yasuda and H. Nakatsuji, Phys. Rev. A 56, 2648-2657 (1997)
214) Electron Transfer and Back-Transfer in the Partial Oxidation of Ethylene on an Ag Surface: Dipped Adcluster Model Study, H. Nakatsuji, K. Takahashi, and Z.M Hu, Chem. Phys. Lett., 277(5,6), 551-557 (1997)
213) Spin-Orbit Effect on the Magnetic Shielding Constant: Niobium Hexahalides and Titanium Tetrahalides, H. Nakatsuji, Z. M. Hu, T. Nakajima, Chem. Phys. Lett. 275, 429-436 (1997)
212) Photochemistry of Alkyl Ketones Included within the Zeolite Cavities: The Effect of Ion-Exchanged Alkali Metal Cations and Types of Zeolites, H. Yamashita, N. Sato, M. Anpo, T. Nakajima, M. Hada and H. Nakatsuji, H. Chon, S. K. Ihm and Y. S. Uh, Studies in Surface Science and Catalysis, 105 A 1141-1148 (1997)
211) Theoretical Studies on the Catalytic Activity of Ag Surface for the Oxidation of Olefins, H. Nakatsuji, Z. M. Hu, and H. Nakai, Intern. J. Quantum.Chem., 65, 839-855 (1997)
210) Activation of O2 on Cu, Ag, and Au Surfaces for the Epoxidation of Ethylene: Dipped Adcluster Model Study, H. Nakatsuji, Z. M. Hu, H. Nakai and K. Ikeda, Surf. Sci., 387 328-341 (1997)
209) Cluster Quantum-Chemical MINDO/3 Study of HCOOH Interactions with Nonpolar (1010) Surface of ZnO, N. U. Zhanpeisov, H. Nakatsuji, M. Hada, and M. Yoshimoto, J. Mol. Catalysis, A 118(1), 69-77 (1997)
208) Mechanism of the Partial Oxidation of Ethylene on an Ag Surface: Dipped Adcluster Model Study, H. Nakatsuji, K. Ikeda, Y. Yamamoto, and H. Nakai, Surf. Sci., 384, 315-333 (1997)
207) Ab Initio Molecular Orbital Model of Scanning Tunneling Microscopy. Benzene and Benzene Adsorbed on a Ag Surface, M. Hidaka, T. Fujita, H. Nakai, and H. Nakatsuji, Chem. Phys. Lett., 264(3,4), 371-375 (1997)
206) Theoretical Study on the Thermal and Photochemical Isomerization Reactions of Dicyanoacetylene Complex of Platinum Pt(PH3)2(C4N2), H. Nakai, S. Fukada, and H. Nakatsuji, J. Phys. Chem. A101 (6), 973-980 (1997)
205) Analytical Energy Gradient of the Ground, Excited, Ionized and Electron-Attached States Calculated by the SAC/SAC-CI Method, T. Nakajima, and H. Nakatsuji, Chem. Phys. Lett., 280 (1,2) 79-84 (1997)
204) Electronic Structures of the Ground and Excited States of Mo(CO)6: SAC-CI Calculation and Frozen Orbital Analysis, H. Morita, H. Nakai, H. Hanada, and H. Nakatsuji, Mol. Phys., 92 (3) 523-534 (1997)
203) Ground and Excited States of Hemoglobin CO and Horseradish Peroxidase CO: SAC/SAC-CI Study, Y. Tokita and H. Nakatsuji, J. Phys. Chem. B, 101 (16) p. 3281-3289 (1997)
202) Excited States of Free Base Phthalocyanine Studied by the SAC-CI Method, K. Toyota, J. Hasegawa, and H. Nakatsuji, J. Phys. Chem., 101(4), 446-451 (1997)
201) Dipped Adcluster Model for Chemisorption and Catalytic Reactions, H. Nakatsuji, in Progress in Surface Science, Vol. 54, p. 1-68 (1997)
200) Dipped Adcluster Model Study of Surface Reactions, H. Nakatsuji, in Elementary Processes in Excitations and Reactions on Solid Surfaces, Eds. A. Okiji, H. Kasai and K. Makoshi, Springer Series in Solid-State Sciences, Vol. 121, p. 36-44 (1996)
199) Direct Determination of the Quantum-mechanical Density Matrix Using the Density Equation, H. Nakatsuji and K. Yasuda, Phys. Rev. Lett., 76, 1039-1042 (1996)
198) Topology of Density Difference and Force Analysis. I. Homopolar Bond Formation, S. J. Zheng, M. Hada, and H. Nakatsuji, Theoret. Chim. Acta, 93, 67-78 (1996)
197) Relativistic Study of Nuclear Magnetic Shielding Constants: Tungsten Hexahalides and Tetraoxide, M. Hada, H. Kaneko, and H. Nakatsuji, Chem. Phys. Lett., 261(1,2) 7-12 (1996)
196) CO and NO Adsorption on the Copper-Containing Zeolite Catalyst. Ab initio Study, N. U. Zhanpeisov, H. Nakatsuji, M. Hada, H. Nakai, and M. Anpo, Catalysis Lett., 42, 173-176 (1996)
195) Cluster Quantum-Chemical MINDO/3 Study of the Nature of Hydroxyl Groups on a Calcium Oxide Surface, N. U. Zhanpeisov, H. Nakatsuji, and M. Hada, J. Mol. Catalysis, A. 112, 63-67 (1996)
194) Relativistic Study of Nuclear Magnetic Shielding Constants: Mercury Dihalides, H. Nakatsuji, M. Hada, H. Kaneko, and C. C. Ballard, Chem. Phys. Lett., 255, 195-202 (1996)
193) Relativistic Study of Nuclear Magnetic Shielding Constants: Hydrogen Halides, C. C. Ballard, M. Hada, H. Kaneko, and H. Nakatsuji, Chem. Phys. Lett., 254, 170-178 (1996)
192) Repulsive Interaction in CO+ on Pt Surface Derived from Very-Low-Energy Ion Scattering, Y. Murata, K. Fukutani, and H. Nakatsuji, Surf. Sci., 363, 112-120 (1996)
191) Theoretical Study on Mtal NMR Chemical Shifts. Electronic Mechanism of the Xe Chemical Shift, S. Tanaka, M. Sugimoto, H. Takashima, M. Hada, and H. Nakatsuji, Bull. Chem. Soc. Jap., 69, 953-959 (1996)
190) Spin-orbit Effect on the Magnetic Shielding Constant Using the ab initio UHF Method:Tin Tetrahalides, H. Kaneko, M. Hada, T. Nakajima, and H. Nakatsuji, Chem. Phys. Lett., 261, 1-6 (1996)
189) Spin-orbit Effect on the Magnetic Shielding Constant Using ab initio UHF Method: Aluminum Compounds, AlX4(X=H, F, Cl, Br, and I), H. Nakatsuji, M. Hada, T. Tejima, and T. Nakajima, Chem. Phys. Lett., 249, 284-289 (1996)
188) Ab initio Molecular Orbital Model of Scanning Tunneling Microscopy, T. Fujita, H. Nakai, and H. Nakatsuji, J. Chem. Phys., 104(6), 2410-2417 (1996)
187) Excited and Ionized States of Free Base Porphin Studied by the SAC-CI Method, H. Nakatsuji, J. Hasegawa, and M. Hada, J. Chem. Phys., 104(6), 2321-2329 (1996)
186) Theoretical Study on the Photostimulated Desorption of CO from a Pt Surface, H. Nakatsuji, H. Morita, H. Nakai, Y. Murata, and K. Fukutani, J. Chem. Phys. 104(2), 714-726 (1996)
185) Basis Set Dependence in Magnetic Property Calculations with the Coupled Hartree-Fock/Finite Perturbation Method, T. Higashioji, M. Hada, M. Sugimoto, and H. Nakatsuji, Chem. Phys., 203, 159-175 (1996)
184) Theoretical Study on the Chemisorption and the Surface Reaction of HCOOH on a ZnO(1010) Surface, H. Hakatsuji, M. Yoshimoto, Y. Umemura, S. Takagi and M. Hada, J. Phys. Chem., 100, 694-700 (1996)
183) The Electronic Spectra of Ethylene, C. C. Ballard, M. Hada, and H. Nakatsuji, Bull. Chem. Soc. Jap., 69(7), 1901-1906 (1996)
182) Theoretical Study on the Ionized Electronic Structure of the Octahedral Complex MoF6, H. Morita, H. Nakai, P. Tomasello, and H. Nakatsuji, Bull. Chem. Soc. Jap., 69(7), 1893-1899 (1996)
181) Frozen-orbital Analysis of the Excited States of Metal Complexes in High Symmetry: Oh Case, H. Nakai, H. Morita and H. Nakatsuji, J. Phys. Chem., 100(39) 15753-15759 (1996)
180) Ground and Excited States of Carboxyheme: A SAC/SAC-CI Study, H. Nakatsuji, Y. Tokita, J. Hasegawa, M. Hada, Chem. Phys. Lett., 256(1,2), 220-228 (1996)
179) SAC-CI Study of the Excited States of Free Base Tetrazaporphin, K. Toyota, J. Hasegawa, and H. Nakatsuji, Chem. Phys. Lett., 250(5,6), 437-442 (1996)
178) Ground and Excited States of Mg Porphin Studied by the SAC/SAC-CI Method, J. Hasegawa, M. Hada, M. Nonoguchi, and H. Nakatsuji, Chem. Phys. Lett., 250(2), 159-164 (1996)
177) Ground and Excited States of Oxyheme: SAC/SAC-CI Study, H. Nakatsuji, J. Hasegawa, H. Ueda, and M. Hada, Chem. Phys. Lett., 250(3,4), 379-386 (1996)
176) Spin-orbit Effect on the Magnetic Shielding Constant Using ab initio UHF Method: Silicon Tetrahalides, H. Nakatsuji, T. Nakajima, M. Hada, H. Takashima, and S. Tanaka, Chem. Phys. Lett., 247, 418-424 (1995)
175) First-principles Molecular Dynamics Study of Acetylene Adsorption on the Si(001) Surface, Y. Imamura, Y. Morikawa, T. Yamasaki, and H. Nakatsuji, Surf. Sci. Comm., 341, L1091-L1095 (1995)
174) Electronic Mechanism of the Surface Enhanced Raman Scattering, H. Nakai and H. Nakatsuji, J. Chem. Phys., 103(6), 2286-2294 (1995)
173) Spin-Orbit Effect on the Magnetic Shielding Constant Using Ab Initio UHF Method. Gallium and Indium Tetrahalide, H. Takashima, M. Hada, H.Nakatsuji, Chem. Phys. Lett., 235, 13-16 (1995)
172) Spin-Orbit Effect on the Magnetic Shielding Constant Using Ab Initio UHF Method, H. Nakatsuji, H. Takashima, M. Hada, Chem. Phys. Lett., 233, 95-101 (1995)
171) Theoretical Study on Metal Chemical Shifts. Arsenic and Antimony Compounds, H. Takashima, M. Hada, and H. Nakatsuji, J. Phys. Chem., 99(20), 7951-7957 (1995)
170) Theoretical Study on the Photochemical Decomposition Reaction of Permanganate Ion, MnO4-, H. Nakai, Y. Ohmori, and H. Nakatsuji, J. Phys. Chem., 99(21), 8550-8555 (1995)
169) Theoretical Study on the Chemisorption and Surface Reaction of HCOOH on an MgO(001) Surface, H. Nakatsuji, M. Yoshimoto, M. Hada, K. Domen and C. Hirose, Surf. Sci., 336, 232-244 (1995)
168) Guage-Invariant Basis Sets for Magnetic Property Calculations, M. Sugimoto and H. Nakatsuji, J. Chem. Phys., 102(1), 285-293 (1995)
167) Theoretical Study of the Vacuum-Ultraviolet Spectra of SnH4 and Sn(CH3)4, K. Yasuda, N. Kishimoto, and H. Nakatsuji, J. Phys. Chem. 99, 12501-12506 (1995)
166) Theoretical Study on the Electronic Spectrum of TcO4-, J. Hasegawa, K. Toyota, M. Hada, H. Nakai and H. Nakatsuji, Theoret. Chim. Acta, 92, 351-359 (1995)
165) Excitation Spectrum and Photofragmentation Reaction of Ni(CO)4: SAC-CI Study, M. Hada, Y. Imai, M. Hidaka, and H. Nakatsuji, J. Chem. Phys., 103(16), 6993-6998 (1995)
164) Theoretical Study of the Transition Energies of the Visible Absorption Spectra of [RhCl6]3- and [RhCl5(H2O)]2-Complexes, K. Endo, M. Saikawa, M. Sugimoto, M. Hada, and H. Nakatsuji, Bull. Chem. Soc. Jap., 68, 1601-1605 (1995)
163) Collision Induced Absorptions Spectra and Line Broadening of CsRg System (Rg=Xe, Kr, Ar, Ne) Studied by the SAC-CI Method, H. Nakatsuji and M. Ehara, J. Chem. Phys., 102(17), 6822-6830 (1995)
162) Theoretical Study on the Molecular and Dissociative Adsorption of H2 on a ZrO2 Surface, H. Nakatsuji, M. Hada, H. Ogawa, K. Nagata, and K. Domen, J. Phys. Chem., 98(46), 11840-11845 (1994)
161) Theoretical Study on the Reaction Mechanism and Regioselectivity in Silastannation of Acetylenes by a Palladium Catalyst, M. Hada, Y. Tanaka, M. Ito, M. Murakami, H. Amii, Y. Ito, and H. Nakatsuji, J. Am. Chem. Soc., 116(19), 8754-8765 (1994)
160) Mechanism of Photochemical Reaction of Permanganate Ion, H. Nakai and H. Nakatsuji, J. Mol. Struc. (Theochem), 311, 141-151 (1994)
159) Cluster Model Study on GaAs Epitaxial Crystal Growth by Arsenic Molecular Beam. III, As4 Molecular Beam, Y. Fukunishi and H. Nakatsuji, Surf. Sci., 316, 168-180 (1994)
158) Theoretical Study on Metal NMR Chemical Shifts. Germanium Compounds, H. Nakatsuji and T. Nakao, Intern. J. Quantum Chem., 49, 279-290 (1994)
157) Theoretical Study on the Excited and Ionized States of TiBr4 and TiI4, H. Nakatsuji and M. Ehara, J. Chem. Phys., 101(9), 7658-7671 (1994)
156) Theoretical Study on the Ground and Excited States of the Chromate Anion CrO42-, S. Jitsuhiro, H. Nakai, M. Hada and H. Nakatsuji, J. Chem. Phys., 101(2), 1029-1036 (1994)
155) Hyperfine Splitting Constants Studied by the SAC-CI Method, H. Nakatsuji, M. Ehara, and T. Momose, J. Chem. Phys., 100(8), 5821-5828 (1994)
154) Spectral 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, K. Endo, C. Inoue, N. Kobayashi, T. Higashioji, and H. Nakatsuji, Bull. Chem. Soc. Jap., 66(11) 3241-3244 (1993)
153) Theoretical Study of Metal NMR Chemical Shifts. Selenium Compounds, H. Nakatsuji, T. Higashioji, and M. Sugimoto, Bull. Chem. Soc. Jap., 66(11), 3235-3240 (1993)
152) Highly Coordinate Germanium and Tin Complexes in the Allylation Reactions of Aldehydes, M. Hada, H. Nakatsuji, J. Ushio, M. Izawa and H. Yokono, Organometal., 12(9), 3398-3404 (1993)
151) Cluster Model Study on GaAs Epitaxial Crystal Growth by As2 Molecular Beam. II. Mechanism Involving GaAs2 Intermediate, Y. Fukunishi and H. Nakatsuji, Surf. Sci., 291, 281-290 (1993)
150) Cluster Model Study on GaAs Epitaxial Crystal Growth by As2 Molecular Beam. I. As2 Adsorption on GaAs Surface, Y. Fukunishi and H. Nakatsuji, Surf. Sci. 291, 271-280 (1993)
149) Electronic Structure and Mechanism in Surface-Molecule Interacting System, H. Nakatsuji, in New Functionality Materials, Vol. C. Synthetic Process and Control of Functionality Materials Ed. by T. Tsuruta, M. Doyama and M. Seno, pp. 15-26 (1993)
148) Dipped Adcluster Model and SAC-CI Method Applied to Harpooning, Chemiluminescence, and Electron Emission in Halogen Chemisorption on Alkali Metal Surface, H. Nakatsuji, R. Kuwano, H. Morita and H. Nakai, J. Mol. Catalysis, 82, 211-228 (1993). (Proceeding of the IVth International Symposium-Theoretical Approach to Catalysis at Interfaces Cracow, Poland. July 27-31, 1992)
147) Theoretical Study on Metal NMR Chemical Shifts. Gallium Compounds, M. Sugimoto, M. Kanayama and H. Nakatsuji, J. Phys. Chem., 97(22), 5868-5874 (1993)
146) Theoretical Study on the Methane Activation Reactions by Pt, Pt+, and Pt- Atoms, M. Hada, H. Nakatsuji, H. Nakai, S. Gyobu, and S. Miki, J. Molec. Struc. (THEOCHEM), 281(2,3), 207-212 (1993)
145) Dipped Adcluster Model Study for Molecular and Dissociative Chemisorption of O2 on an Ag Surface, H. Nakatsuji and H. Nakai, J. Chem. Phys. 98(3), 2423-2436 (1993)
144) EGCI Method Applied to High-Spin Multiplicity, H. Nakatsuji and M. Ehara, J. Chem. Phys., 99(3), 1952-1961 (1993)
143) Theoretical Study of the Visible and Ultraviolet Spectra of Chromyl Chloride CrO2Cl2, K. Yasuda and H. Nakatsuji, J. Chem. Phys. 99(3), 1945-1951 (1993)
142) SAC-CI Method Applied to High-Spin Multiplicity, H. Nakatsuji and M. Ehara, J. Chem. Phys., 98(9), 7179-7184 (1993)
141) Electronic Mechanisms of Metal Chemical Shifts from Ab Initio Theory, H. Nakatsuji, in Nuclear Magnetic Shieldings and Molecular Structure Ed. by J. A. Tossell, NATO ASI Series, C386, Reidel, Dordrecht, 263-278 (1993)
140) Modifications for Ab Initio Calculations of the Moderately Large Embedded Cluster Model. Hydrogen Adsorption on a Lithium Surface, Y. Fukunishi and H. Nakatsuji, J. Chem. Phys., 97(9), 6535-6543 (1992)
139) Theoretical Study on Metal NMR Chemical Shifts. Electonic Mechanism of the Sn Chemical Shits, H. Nakatsuji, T. Inoue and T. Nakao, J. Phys. Chem., 96(20), 7953-7958 (1992)
138) Does the Schrock-Type Metal-Silylene Complex Exist?, H. Nakatsuji, M. Hada, and K. Kondo, Chem. Phys. Lett.,196(5), 404-409 (1992)
137) Theoretical Study on Metal NMR Chemical Shifts. Niobium Complexes, M. Sugimoto, M. Kanayama, and H. Nakatsuji, J. Phys. Chem., 96(11),4375-4381 (1992)
136) Electronic Structures of Dative Metal-Metal Bonds; Ab initio Molecular Orbital Calculations of (OC)5Os-M(CO)5 (M=W, Cr) in Comparison with (OC)5M-M(CO)5 (M=Re, Mn), H. Nakatsuji, M. Hada, and A. Kawashima, Inorg. Chem., 31(10), 1740-1744 (1992)
135) Dipped Adcluster Model Study for the End-on Chemisorption of O2 on an Ag Surface, H. Nakatsuji and H. Nakai, Can. J. Chem., 70, 404-408 (1992)
134) Theoretical Study of the Hydrogen Chemisorption on a ZnO Surface, H. Nakatsuji and Y. Fukunishi, Intern. J. Quantum Chem., 42, 1101-1114 (1992)
133) Multiphoton Ionization of Rb2 in the Wavelength Range 620-670 nm, H. Suemitsu, H. Kitaura, R. Yokoyama, M. Ehara, and H. Nakatsuji, J. Phys. B: At. Mol. Opt. Phys., 25, 4507-4517 (1992)
132) Potential Energy Curves of Dioxygen Anion Species: O2- and O22-, H. Nakatsuji and H. Nakai, Chem. Phys. Lett., 197(4,5), 339-345 (1992)
131) Theoretical Study on the Excited and Ionized States of Titanium Tetrachloride, H. Nakatsuji, M. Ehara, M. H. Palmer and M. F. Guest, J. Chem. Phys., 97(4), 2561-2570 (1992)
130) Calculation of the Hyperfine Splitting Constants for the Ground and Excited States of NH2 Radical, H. Nakatsuji and M. Izawa, J. Chem. Phys., 97(1), 435-439 (1992)
129) Theoretical Model Studies for Surface-Molecule Interacting Systems, H. Nakatsuji, Intern. J. Quantum Chem., Symp.26, 725-736 (1992)
128) Synthesis and Property of [6]-1, 4-Cyclophaneanthraquinone: A Novel Anthraquinone Derivative Undergoing Photovalence Isomerization, S. Miki, R. Shimizu, and H. Nakatsuji, Tetrahedron Lett., 33(7), 953 (1992)
127) Magnetic Properties in Charge-Transfer Complexes of High-Symmetry Organic Acceptors, T. Sugimoto, E. Murahashi, K. Ikeda, Z. Yoshida, H. Nakatusji, J. Yamauchi, Y. Kai, and N. Kasai, Mat. Res. Sco. Symp. Proc., 247, 417 (1992)
126) Synthesis and Photoreaction of 1,2,3,4-tetra-t-Butylnapthalene: A Highly Crowded Naphthalene Derivative and its Valence Isomers, S. Miki, T. Ema, R. Shimizu, H. Nakatsuji, and Z. Yoshida, Tetrahedron Lett. 33(12), 1619 (1992)
125) Electronic Structures of Ground, Excited, Ionized, and Anion States Studied by the SAC/SAC-CI Theory, H. Nakatsuji, Acta Chimica Hungarica, Models in Chemistry, 129(5), pp.719-776 (1992)
124) Catalytic Reactions of Transition Metal Clusters and Surfaces from Ab Initio Theory - Cluster and Dipped Adcluster Model Studies Combined with the SAC/SAC-CI Method -, H. Nakatsuji, H. Nakai, and M. Hada in Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces, Ed. by D. R. Salahub and N. Russo, NATO ASI Series, C378, Reidel, Dordrecht, pp. 251-285 (1992)
123) Ab Initio MO Calculations of Model Molecules for Ribozyme Reaction Including an Mg2+ Ion, Y. Mizukami, H. Nakatsuji, M. Hada, M. Sasaki, and N. Sugimoto, Chem. Lett., 2119-2122 (1991)
122) Theoretical Study on the Ground and Excited States of MnO4-, H. Nakai, Y. Ohmori, and H. Nakatsuji, J. Chem. Phys., 95(11), 8287 (1991)
121) Dipped Adcluster Model for Chemisorptions and Catalytic Reactions on a Metal Surface: Image Force Correction and Applications to Pd-O2 Adclusters, H. Nakatsuji, H. Nakai, and Y. Fukunishi, J. Chem. Phys., 95(1), 640-647 (1991)
120) Potential Energy Curves of the Ground, Excited and Ionized States of Kr2 Studied by the SAC-CI Theory, Y. Mizukami and H. Nakatsuji, J. Molec. Struct. (THEOCHEM), 234, 469 (1991)
119) SAC-CI and Full CI Calculations for the Singlet and Triplet Excited States of H2O, H. Nakatsuji, K. Hirao, and Y. Mizukami, Chem. Phys. Lett., 179(5,6), 555-558 (1991)
118) Excited and Ionized States of RuO4 and OsO4 Studied by SAC and SAC-CI Theories, H. Nakatsuji and S. Saito, Intern. J. Quantum Chem., 39, 93-113 (1991)
117) Mixed-Exponentially Generated Wave Function Method for Ground, Excited, Ionized, and Electron Attached States of a Molecule, H. Nakatsuji, J. Chem. Phys., 95(6), 4296-4305 (1991)
116) Exponentially Generated Configuration Interaction Theory. Descriptions of Excited, Ionized, and Electron Attached States, H. Nakatsuji, J. Chem. Phys., 94(10), 6716-6727 (1991)
115) Description of Two- and Many-Electron Processes by the SAC-CI Method, H. Nakatsuji, Chem. Phys. Lett., 177(3), 331-337 (1991)
114) Theoretical Study on Molecular and Dissociative Chemisorptions of an O2 Molecule on an Ag Surface:Dipped Adcluster Model Combined with SAC-CI Method, H. Nakatsuji and H. Nakai, Chem. Phys. Lett., 174(3,4), 283 (1990)
113) Electronic Origin of 95Mo-NMR Chemical Shift in Some Molybdenum Complexes. Relationship between Excitation Energy and Chemical Shift, H. Nakatsuji, M. Sugimoto and S. Saito, Inorg. Chem., 29(17), 3095-3097 (1990)
112) Theoretical Study on Metal NMR Chemical Shifts. Titanium Complexes, H. Nakatsuji and T. Nakao, Chem. Phys. Lett., 167(6), 571-574 (1990)
111) Theoretical Study on Metal NMR Chemical Shifts. Tin Complexes, H. Nakatsuji, T. Inoue and T. Nakao, Chem. Phys. Lett., 167(1,2), 111-114 (1990)
110) Theoretical Study on the Metal NMR Chemical Shift. Molybdenum Complexes, H. Nakatsuji and M. Sugimoto, Inorg. Chem., 29(6), 1221-1225 (1990)
109) Collision Induced Absorption Spectra of CeXe System Studied by the SAC-CI Theory, H. Nakatsuji and M. Ehara, Chem. Phys. Lett., 172(3,4), 261-264 (1990)
108) Theoretical Study for the Excited States of MoO4-nSn2- (n = 0 - 4) and MoSe42-, H. Nakatsuji and S. Saito, J. Chem. Phys., 93(3), 1865-1875 (1990)
107) Potential Energy Curves of the Ground, Excited and Ionized States of Ar2 Studied by the SAC-CI Theory, Y. Mizukami and H. Nakatsuji, J. Chem. Phys., 92, 6084 (1990)
106) Calculation of Hyperfine Splitting Constants with Slater-Type Cusp Basis by the SAC-CI Theory, H. Nakatsuji and M. Izawa, J. Chem. Phys., 91(9), 6205-6214 (1989)
105) SAC-CI Calculations of the Excited and Ionized States of Conjugated Molecules, H. Nakatsuji, O. Kitao, and M. Komori, Proceedings of the Workshop-Cum-Symposium on "Aspects of Many-Body Effects in Molecules and Extended Systems", February 1-10, 1988, Calcutta, India (ed. by D. Mukherjee, Lecture Notes in Chemistry-50, Springer-Verlag, Berlin, pp.101-122, 1989)
104) 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, and T. Yonezawa, J. Chem. Phys., 88(9), 5759-5769 (1988)
103) Calculation of Isotropic Hyperfine Coupling Constants by the SAC-CI Theory, T. Momose, H. Nakatsuji, and T. Shida, J. Chem. Phys., 89(7), 4185-4192 (1988)
102) Cluster Expansion of the Wavefunction. Valence Excitations and Ionizations of Pyridine, O. Kitao and H. Nakatsuji, J. Chem. Phys., 88(8), 4913-4925 (1988)
101) Cluster Expansion of the Wavefunction. Valence and Rydberg Excitations of trans- and cis-Butadiene, O. Kitao and H. Nakatsuji, Chem. Phys. Lett., 143(6), 528-534 (1988)
100) Theoretical Study on the Catalytic Activity of Palladium for the Hydrogenation of Acetylene, H. Nakatsuji, M. Hada, and T. Yonezawa, Surf. Sci., 185(1), 319-342 (1987)
99) Theoretical Study on the Chemisorption of Hydrogen Molecule on Palladium, H. Nakatsuji, M. Hada, and T. Yonezawa, J. Am. Chem. Soc., 109(7), 1902-1912 (1987)
98) Electronic Mechanisms in the Cadmium Chemical Shift, H. Nakatsuji, T. Nakao, and K. Kanda, Chem. Phys., 118(1), 25-32 (1987)
97) Cluster Expansion of the Wavefunction. Ionizations and Some Low-Energy Excitations of Naphthalene, H. Nakatsuji, M. Komori, and O. Kitao, Chem. Phys. Lett., 142(6), 446-450 (1987)
96) Frozen Core and Virtual Orbitals in the MC-SCF Theory, M. Hada, H. Yokono, and H. Nakatsuji, Chem. Phys. Lett., 141(4), 339-345 (1987)
95) Cluster Expansion of the Wavefunction. Valence and Rydberg Excitations and Ionizations of Benzene, O. Kitao and H. Nakatsuji, J. Chem. Phys., 87(2), 1169-1182 (1987)
94) Exponentially Generated Wave Functions and Excited States of Benzene, H. Nakatsuji, Theoret. Chim. Acta., 71(2,3), 201-229 (1987). (Proceeding of the Symposium on Computational Quantum Chemistry and Parallel Processors, July, 1986, Edmonton, Canada.)
93) Dipped Adcluster Model for Chemisorptions and Catalytic Reactions on a
Metal Surface,
H. Nakatsuji, J. Chem. Phys., 87(8), 4995-5001 (1987)
92) Theoretical Study on the Catalytic Activities of Palladium for the Hydrogenation Reaction of Acetylene, H. Nakatsuji and M. Hada, in Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry, Ed. by A. Veillard, NATO ASI Series, Reidel, Dordrecht, pp.477-487, (1986)
91) Geometries and Energies of the Excited States of Pyridazine Studied by SAC and SAC-CI Calculations, M. Terazima, S. Yamauchi, N. Hirota, O. Kitao, and H. Nakatsuji, Chem. Phys., 107, 81-87 (1986)
90) Cluster Expansion of the Wavefunction. Potential Energy Curves of the
Ground and Excited States of CO, O. Kitao and H. Nakatsuji, Proc. Indian Acad.
Sci., 96, 155-166 (1986)
(Dedicated to Professor Sadhan Basu on the Occasion
of his 65th Birth Anniversary.)
89) Multi-Reference Cluster Expansion Theory and an Interaction of Hydrogen Molecule with Palladium, H. Nakatsuji and M. Hada, in Proceeding of the Nobel Laureate Symposium on Applied Quantum Chemistry, V. H. Smith, Jr., Ed. (Reidel, Dordrecht) 93-109 (1986)
88) Correlation between Metal NMR Physical Quantities and Structures of Metal Complexes. I. 109Ag NMR Spectroscopy of Aqueous Silver Ions Coordinated with Nitroxide Radical, K. Endo, K. Yamamoto, K. Matsushita, K. Deguchi, K. Kanda, and H. Nakatsuji, J. Magn. Reson., 65, 268-281 (1985)
87) Interaction of Hydrogen Molecule with Palladium, H. Nakatsuji and M. Hada, J. Am. Chem. Soc., 107, 8264 (1985)
86) Cluster Expansion of the Wavefunction. Valence and Rydberg Excitations and Ionizations of Pyrrole, Furan, and Cyclopentadiene, H. Nakatsuji, O. Kitao, and T. Yonezawa, J. Chem. Phys., 83, 723 (1985)
85) Cluster Expansion of the Wavefunction. Potential Energy Curves of the Ground, Excited, and Ionized States of Li2, H. Nakatsuji, J. Ushio, and T. Yonezawa, Can. J. Chem., 63, 1857 (1985). (Dedicated to Professor Camille Sandorfy for his 65th Birthday.)
84) Exponentially Generated Wave Functions, H. Nakatsuji, J. Chem. Phys., 83(11), 5743 (1985)
83) Multireference Cluster Expansion Theory: MR-SAC Theory, H. Nakatsuji, J. Chem. Phys., 83, 713 (1985)
82) Metal Chemical Shift in NMR Spectroscopy - Ab Initio Calculations and Predictive Models, H. Nakatsuji, in Comparisons of Ab Initio Quantum Chemistry with Experiment: State-of-the-Art, R.J.Bartlett, Ed. (Reidel, Dordrecht, 1985), pp. 409
81) Accurate Hellmann-Feynman Force Method for the Studies of the First and Second Derivatives of Potential Energy Hypersurface, H. Nakatsuji and K. Kanda, in Local Density Approximations in Quantum Chemistry and Solid State Physics, J. P. Dahl and J. Avery, Ed. (Plenum Press, New York, 1984), pp. 771-784
80) Interaction of Hydrogen Molecule with Palladium Atom. Force Theoretic Study, H. Nakatsuji and M. Hada, Croatica Chemica Acta, 57, 1371 (1984). (Special Subject Issue, Conceptual Quantum Chemistry. Models and Applications)
79) Electronic Structures and Reactivities of Metal-Carbon Multiple Bonds; Schrock-Type Metal-Carbene Complex and Metal-Carbyne Complex, J. Ushio, H. Nakatsuji, and T. Yonezawa, J. Am. Chem. Soc., 106, 5892 (1984)
78) Theoretical Study of the Metal Chemical Shift in Nuclear Magnetic Resonance Spectroscopy. Mn Complexes, K. Kanda, H. Nakatsuji, and T. Yonezawa, J. Am. Chem. Soc., 106, 5888 (1984)
77) Theoretical Study of the Metal Chemical Shift in Nuclear Magnetic Resonance. Ag, Cd, Cu, and Zn Complexes, H. Nakatsuji, K. Kanda, K. Endo, and T. Yonezawa, J. Am. Chem. Soc., 106, 4653 (1984)
76) Cluster Expansion of the Wavefunction. Valence and Rydberg Excitations and Ionizations of Ethylene, H. Nakatsuji, J. Chem. Phys., 80, 3703 (1984)
75) Force in SCF Theories. Combination with the Effective-Core Potential Method, H. Nakatsuji, M. Hada, and T. Yonezawa, Chem. Phys. Lett., 95, 573 (1983)
74) Force in SCF Theories. First and Second Derivatives of the Potential Energy Hypersurface of Chemical Reaction Systems, H. Nakatsuji, M. Hada, K. Kanda, and T. Yonezawa, Intern. J. Quantum Chem., 23, 387 (1983)
73) Reply to "Comment: 'Force in SCF Theories'", H. Nakatsuji, K. Kanda, M. Hada, and T. Yonezawa, J. Chem. Phys., 79, 2493 (1983)
72) Does a Silylene-Metal Complex Exist?, H. Nakatsuji, J. Ushio, and T. Yonezawa, J. Organometal. Chem., 258, C1-C4 (1983)
71) Ab Initio Electronic Structures of the Rh-Rh Bond in Dirhodium Tetracarboxylate Complexes and Their Cations, H. Nakatsuji, Y. Onishi, J. Ushio, and T. Yonezawa, Inorg. Chem., 22, 1623 (1983)
70) Ab Initio Electronic Structures and Reactivities of Metal Carbene Complexes: Fischer-Type Compounds, (CO)5 Cr=CH(OH) and (CO)4 Fe=CH(OH), H. Nakatsuji, J. Ushio, S. Han, and T. Yonezawa, J. Am. Chem. Soc., 105, 426 (1983)
69) Cluster Expansion of the Wavefunction. Spin and Electron Correlations in Doublet Radicals Studied by the SAC and SAC-CI Theories, H. Nakatsuji, K. Ohta, and T. Yonezawa, J. Phys. Chem., 87, 3068 (1983)
68) Experimental and Theoretical Study on Cation Radicals of Cyclopropane, Cyclobutane, and Cyclopentane, K. Ohta, H. Nakatsuji, H. Kubodera, and T. Shida, Chem. Phys., 76, 271 (1983)
67) Cluster Expansion of the Wavefunction. Ionization and Excitation Spectra of NO Radical Studied by the SAC and SAC-CI Theory, H. Nakatsuji, Intern. J. Quantum Chem., Symp. 17, 241 (1983)
66) Cluster Expansion of the Wavefunction. Outer- and Inner-Valence Ionization Spectra of CS2 and COS, H. Nakatsuji, Chem. Phys., 76, 283 (1983)
65) 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, H. Nakatsuji, Chem. Phys., 75, 425 (1983)
64) Force in SCF Theories. Test of the New Method, H. Nakatsuji, K. Kanda, M. Hada, and T. Yonezawa, J. Chem. Phys., 77, 3109 (1982)
63) Force in SCF Theories. Second Derivative of Potential Energy, H. Nakatsuji, K. Kanda, and T. Yonezawa, J. Chem. Phys., 77, 1961 (1982)
62) Cluster Expansion of the Wavefunction. Satellite Peaks of the Inner-Valence Ionization of H2O Studied by the SAC and SAC-CI Theories, H. Nakatsuji and T. Yonezawa, Chem. Phys. Lett., 87, 426 (1982)
61) Ab Initio Calculation of the Geometries and Hfs Constants of CH3, SiH3, and GeH3 Radicals, K. Ohta, H. Nakatsuji, I. Maeda, and T. Yonezawa, Chem. Phys., 67, 49 (1982)
60) A Generalization of the Davidson's Method to the Large Nonsymmetric Eigenvalue Problems, K. Hirao and H. Nakatsuji, J. Comp. Phys., 45, 246 (1982)
59) Molecules in an Electric Field. Model for Molecular Geometry, H. Nakatsuji, T. Hayakawa, and T. Yonezawa, J. Am. Chem. Soc., 103(25), 7426 (1981)
58) Force in SCF Theories. MC-SCF and Open-Shell RHF Theories, H. Nakatsuji, T. Hayakawa, and M. Hada, Chem. Phys. Lett., 80(1), 94 (1981)
57) Electronic Structure of Dirhodium Tetracarboxylate Complexes by Ab Initio SCF MO Method, H. Nakatsuji, J. Ushio, K. Kanda, Y. Onishi, T. Kawamura, and T. Yonezawa, Chem. Phys. Lett., 79(2), 299 (1981)
56) Cluster Expansion of the Wavefunction. 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, H. Nakatsuji, K. Ohta, and K. Hirao, J. Chem. Phys., 75(6), 2952 (1981)
55) Cluster Expansion of the Wavefunction. Electron Correlations in Singlet and Triplet Excited States, Ionized States, and Electron Attached States by SAC and SAC-CI Theories, H. Nakatsuji and K. Hirao, Intern. J. Quantum Chem., 20(6), 1301 (1981)
54) Cluster Expansion of the Wavefunction. Symmetry-Adapted-Cluster (SAC) Theory for Excited States, K. Hirao and H. Nakatsuji, Chem. Phys. Lett., 79, 292 (1981)
53) Force in SCF Theories, H. Nakatsuji, K. Kanda, and T. Yonezawa, Chem. Phys. Lett., 75(2), 340 (1980)
52) Force and Density Study on the Chemical Reaction Process OH2 + H+ → OH3+, T. Koga, H. Nakatsuji, and T. Yonezawa, Mol. Phys., 39(1), 239 (1980)
51) Ab Initio Calculation of Hyperfine Splitting Constants of Molecules, K. Ohta, H. Nakatsuji, K. Hirao, and T. Yonezawa, J. Chem. Phys., 73(4), 1770 (1980)
50) Cluster Expansion of the Wavefunction. Calculation of Electron Correlations in Ground and Excited States by SAC and SAC-CI Theories, H. Nakatsuji, Chem. Phys. Lett., 67(2,3), 334 (1979)
49) Cluster Expansion of the Wavefunction. Electron Correlations in Ground and Excited States by SAC (Symmetry-Adapted-Cluster) and SAC-CI Theories, H. Nakatsuji, Chem. Phys. Lett., 67(2,3), 329 (1979)
48) Cluster Expansion Methods for the Study of Electron Correlations in Open Shell and Excited States, H. Nakatsuji, The Symposium on Many-Body Theoretical Approaches to Electron Correlation in Molecules, p. 35 (1979)
47) Electrostatic Force Theory for a Molecule and Interacting Molecules 7. Ab Initio Verification of the Force Concepts Based on the Floating Wave Functions of NH3, CH3+, and NH3+, H. Nakatsuji, S. Kanayama, S. Harada, and T. Yonezawa, J. Am. Chem. Soc., 100(24), 7528 (1978)
46) Generalized Berlin Diagram for Polyatomic Molecules, T. Koga, H. Nakatsuji, and T. Yonezawa, J. Am. Chem. Soc., 100(24), 7522 (1978)
45) Electrostatic Force Study with Floating Wavefunction. Comparative Study of the Origins of the Molecular Shapes of CH3+ and NH3, H. Nakatsuji, K. Matsuda, and T. Yonezawa, Bull. Chem. Soc. Japan, 51(5), 1315 (1978)
44) Electrostatic Force Study with Floating Wavefunction. Shape of H2O Molecule, H. Nakatsuji, K. Matsuda, and T. Yonezawa, Chem. Phys. Lett., 54(2), 347 (1978)
43) Force and Density Study on the Chemical Reaction Process NH2 + H → NH3, H. Nakatsuji, T. Koga, K. Kondo, and T. Yonezawa, J. Am. Chem. Soc., 100(4), 1029 (1978)
42) Cluster Expansion of the Wavefunction. The Open-Shell Orbital Theory Including Electron Correlation, K. Hirao and H. Nakatsuji, J. Chem. Phys., 69(10), 4548 (1978)
41) Cluster Expansion of the Wavefunction. Structure of the Closed-Shell Orbital Theory, K. Hirao and H. Nakatsuji, J. Chem. Phys., 69(10), 4535 (1978)
40) Cluster Expansion of the Wavefunction. Pseudo-Orbital Theory Based on the SAC Expansion and Its Application to the Spin Density of Open-Shell Systems, H. Nakatsuji and K. Hirao, J. Chem. Phys., 68(9), 4279 (1978)
39) Cluster Expansion of the Wavefunction. Excited States, H. Nakatsuji, Chem. Phys. Lett., 59(2), 362 (1978)
38) Cluster Expansion of the Wavefunction. Symmetry-Adapted-Cluster Expansion, Its Variational Determination, and Extension of Open-Shell Orbital Theory, H. Nakatsuji and K. Hirao, J. Chem. Phys., 68(5), 2053 (1978)
37) Cluster Expansion of the Wavefunction. Pseudo-Orbital Theory Applied to Spin Correlation, H. Nakatsuji and K. Hirao, Chem. Phys. Lett., 47(3), 569 (1977)
36) Hidden Potentials in Classical Theorems, H. Nakatsuji, J. Chem. Phys., 67(4), 1312 (1977)
35) Relative Coordinate Representation for Long-Range Interactions, T. Koga and H. Nakatsuji, Chem. Phys., 16, 189 (1976)
34) The Hellmann-Feynman Theorem Applied to Long-Range Forces, T. Koga and H. Nakatsuji, Theoret. Chim. Acta (Berl.), 41, 119 (1976)
33) Equation for the Direct Determination of the Density Matrix, H. Nakatsuji, Phys. Rev., A14, 41 (1976)
32) Variational Principles Which are Functionals of Electron Density, H. Nakatsuji and R.G. Parr, J. Chem. Phys., 63(3), 1112 (1975)
31) Electrostatic Force Theory for a Molecule and Interacting Molecules IV. Long-Range Forces between Two Atoms, H. Nakatsuji and T. Koga, J. Am. Chem. Soc., 96(19), 6000 (1974)
30) Geometric Double-Perturbation Expansion of the Coupled Hartree-Fock Second-Order Energy, H. Nakatsuji and J. I. Musher, J. Chem. Phys., 61(9), 3737 (1974)
29) What is the Best Expression of the Second-Order Sum-Over-State Perturbation Energy Based on the Hartree-Fock Wavefunction?, H. Nakatsuji, J. Chem. Phys., 61(9), 3728 (1974). (Dedicated to the Memory of the Late Professor Jeremy Israel Musher)
28) Effects of Outer-Shell Orbitals on the Hartree-Fock Energies, H. Nakatsuji and J. I. Musher, Chem. Phys. Lett., 24(1), 77 (1974)
27) Electron-Cloud Following and Preceding and the Shapes of Molecules, H. Nakatsuji, J. Am. Chem. Soc., 96(1), 30 (1974)
26) Common Natures of the Electron Cloud of the System Undergoing Change in Nuclear Configuration, H. Nakatsuji, J. Am. Chem. Soc., 96(1), 24 (1974)
25) Electrostatic Force Treatment Based on Extended Huckel Molecular Orbitals. Structure and Reaction of Simple Hydrocarbons, H. Nakatsuji, T. Kuwata, and A. Yoshida, J. Am. Chem. Soc., 95(21), 6894 (1973)
24) Theoretical Study of the Fluorine-Fluorine Nuclear Spin Coupling Constants II. Stereochemical Dependences, K. Hirao, H. Nakatsuji, and H. Kato, J. Am. Chem. Soc., 95(1), 31 (1973)
23) General SCF Operator Satisfying Correct Variational Condition, K. Hirao and H. Nakatsuji, J. Chem. Phys., 59(3), 1457 (1973)
22) MC-SCF Wavefunctions for the Fermi-Contact Hyperfine Structure of Lithium Atom, K. Ishida and H. Nakatsuji, Chem. Phys. Lett., 19(2), 268 (1973)
21) 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, J. Am. Chem. Soc., 95(7), 2084 (1973)
20) Electrostatic Force Theory for a Molecule and Interacting Molecules II. Shapes of the Ground- and Excited-State Molecules, H. Nakatsuji, J. Am. Chem. Soc., 95(2), 354 (1973)
19) Electrostatic Force Theory for a Molecule and Interacting Molecules I. Concept and Illustrative Applications, H. Nakatsuji, J. Am. Chem. Soc., 95(2), 345 (1973)
18) On the Orbital Theories in the Spin-Correlation Problems. II. Unrestricted and Spin-Extended Hartree-Fock Theories, H. Nakatsuji, J. Chem. Phys., 59(5), 2586 (1973)
17) Theoretical Study of the Fluorine-Fluorine Nuclear Spin Coupling Constants I. The Importance of Orbital and Spin Dipolar Terms, K. Hirao, H. Nakatsuji, H. Kato, and T. Yonezawa, J. Am. Chem. Soc., 94(12), 4078 (1972)
16) An MO Interpretation of the Chemical Shifts of the Binding Energies of Inner-Shell Electrons II. A Study of Intramolecular Shifts, K. Ishida, H. Kato, H. Nakatsuji, and T. Yonezawa, Bull. Chem. Soc. Japan, 45(5), 1574 (1972)
15) An MO Interpretation of the Chemical Shifts of Inner-Shell Electrons, H.
Kato, K. Ishida, H. Nakatsuji, and T. Yonezawa, Bull. Chem. Soc. Japan, 44(10),
2587 (1971)
14) 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, H. Kato, and T. Yonezawa,
Bull. Chem. Soc. Japan, 44(8), 2010 (1971)
13) Anisotropy of the Indirect Nuclear Spin-Spin Coupling Constant II. Treatment by the Finite Perturbation Method, H. Nakatsuji, K. Hirao, H. Kato, and T. Yonezawa, Chem. Phys. Lett., 6(5), 541 (1970)
12) Anisotropy of the Indirect Nuclear Spin-Spin Coupling Constant, H. Nakatsuji, H. Kato, I. Morishima, and T. Yonezawa, Chem. Phys. Lett., 4(10), 607 (1970)
11) Calculation of Force Constants of Ethylene by a Semiempirical ASMO-SCF Method, K. Machida, H. Nakatsuji, H. Kato, and T. Yonezawa, J. Chem. Phys., 53(4), 1305 (1970)
10) Semi-Empirical Unrestricted SCF-MO Treatment for Valence Electron Systems II. Angular Dependence of the Methyl Group hfs Constants, H. Nakatsuji, H. Kato, and T. Yonezawa, Bull. Chem. Soc. Japan, 43(3), 698 (1970)
9) Semi-Empirical Unrestricted SCF-MO Treatment for Valence Electron Systems I. Application to Small Doublet Radicals, T. Yonezawa, H. Nakatsuji, T. Kawamura, and H. Kato, Bull. Chem. Soc. Japan, 42(9), 2437 (1969)
8) On the Unrestricted Hartree-Fock Wavefunction, H. Nakatsuji, H. Kato, and T. Yonezawa, J. Chem. Phys., 51(8), 3175 (1969)
7) Spin Polarization and Spin Delocalization in Unrestricted Hartree-Fock Method, T. Yonezawa, H. Nakatsuji, T. Kawamura, and H. Kato, J. Chem. Phys., 51(2), 669 (1969)
6) The Electronic Structure of Carbonium Ions. Alkyl Cations and Protonated Hydrocarbons, T. Yonezawa, H. Nakatsuji, and H. Kato, J. Am. Chem. Soc., 90(5), 1239 (1968)
5) Spin Polarization and Spin Delocalization in Unrestricted Hartree-Fock Method, T. Yonezawa, H. Nakatsuji, T. Kawamura, and H. Kato, Chem. Phys. Lett., 2(7), 454 (1968)
4) Notes on the E.S.R. Spectrum of Hydrogenated Pyridine, T. Yonezawa, H. Nakatsuji, T. Kawamura, and H. Kato, Mol. Phys., 13(6), 589 (1967)
3) Structure and Reactivity of a, b-Unsaturated Ethers. The Acid-Catalyzed Hydrolysis of Alkenyl Alkyl Ethers, T. Okuyama, T. Fueno, H. Nakatsuji, and J. Furukawa, J. Am. Chem. Soc., 89(23), 5826 (1967)
2) A Semi-Empirical Unrestricted SCF-MO Method for Valence Electron Systems, T. Yonezawa, H. Nakatsuji, T. Kawamura, and H. Kato, Bull. Chem. Soc. Japan, 40(9), 2211 (1967)
1) The p -Type Conjugation in the Cyclopropylmethyl Cation, T. Yonezawa,
H. Nakatsuji,
and H. Kato, Bull. Chem. Soc. Japan, 39(12), 2788 (1966)
著書
5) ab initio 法, 中辻博、「実験化学講座3、基本操作III」第2編、pp. 297-341 丸善 (1991)
4) 電子論による分子設計, 米澤貞次郎, 中辻博, 「分子化学工学」(化学工学進歩シリ-ズ No.23), 野村浩康 編, pp. 6 - 37, 槙書店 (1989)
3) 原子価概念の検討, 米澤貞次郎, 中島威, 中辻博, 岩波講座・現代化学2, 「化学結合の量子論」, 第1章, pp.1 - 38, 岩波書店 (1981)
2) 分子の電子状態-水素分子を中心として, 加藤博史, 中辻博, 岩波講座・現代化学1「化学と量子化学」, 第4章, pp. 89 - 124, 岩波書店 (1979)
1) 「量子化学演習」 分担執筆, 米澤貞次郎, 加藤博史 編, 化学同人 (1970)
総説・その他
38) オレフィンの部分酸化反応, 中辻博、倉本圭、触媒、45, 2-4 (2003)
37) ノーベル賞と化学産業12 理論・計算化学の潮流, 中辻博、長谷川淳也、江原正博、三洋化成ニュース No.417, 14-18 (2003)
36) 量子化学の未来フィールド, 中辻博、先端ウォッチング、日本化学会 (2002)
35) Kenichi Fukui 4 October 1918 - 9 January 1998, A.D. Buckingham and H. Nakatsuji, Biog. Mems. Fell. R. Soc. Lond. 47, 223-237 (2001)
34) 光合成反応中心の励起状態と電子移動, 中辻博、長谷川淳也、大川和史、蛋白質核酸酵素、45(4), 587-594 (2000)
33) 銀表面上でのオレフィンの部分酸化反応のメカニズム:Dipped Adcluster Modelによる理論的研究, 中辻 博，胡 振明、 表面 Vol. 37, No.2, p.26-34 (1999)
32) 化学賞 John A. Pople, 中辻博, 科学 Vol. 69, No.1, p.6-7 (1999)
31) 1998年度ノーベル化学賞 量子化学・計算化学の新時代を拓く, 中辻博、一丸節夫、化学 Vol.54, No.1, p.42-45 (1999)
30) SAC-CI Method: Theoretical Aspects and Some Recent Topics, H. Nakatsuji, in Computational Chemistry - Reviews of Current Trends, Vol. 2, p. 62-124 (1997)
29) 励起状態理論の新展開, 中辻博、有機合成化学研究所 講演集、第10集、pp. 68-82 (1996)
28) 研究雑感, 中辻博、企業研究会 CAMM NEWS、Vol. 12, p.1-2 (1996)
27) 幾つかの有機金属化学反応の反応機構, 中辻博、波田雅彦、伊藤嘉彦、村上正浩、有機合成化学研究所講演集、第9集、pp. 57-65 (1995)
26) 理論化学の基礎と展開, 中辻博, 1996年基礎化学研究所懇話会講演集, 基礎化学研究所(1996)
25) 金属と金属酸化物表面への水素の吸着と化学反応, 中辻博、波田雅彦、金属学会会報、Vol. 34, No. 2, pp. 106-114 (1995)
24) 表面光化学反応の理論展開, 中辻博、中井浩巳、有機合成化学研究所 講演集、第8集、pp. 92-100 (1994)
23) 固体触媒作用の量子化学, 中辻博、波田雅彦、中井浩巳、福西快文、触媒、Vol. 36, No. 1, pp. 33-40 (1994)
22) 固体金属表面上での化学吸着と触媒反応の電子論, 中辻博、波田雅彦、中井浩巳、表面科学、Vol. 14, No. 10, pp. 603-609 (1993)
21) 遷移金属錯体の電子状態と金属核NMR化学シフトの電子メカニズム, 中辻博、杉本学、有機合成化学研究所講演集、第7集、pp. 109-117 (1993)
20) 遷移金属錯体の電子状態と金属核NMR化学シフトの電子メカニズム, 杉本学、中辻博、Organometallic News, 1992 No. 2, pp. 63-69 (1992)
19) 励起分子の量子化学的研究, 中辻博、江原正博、有機合成化学研究所 講演集第6集、pp. 115-129 (1992)
18) 触媒作用の量子化学, 中辻博、波田雅彦、中井浩巳、有機合成化学研究所講演集 第5集、pp. 59-72 (1991)
17) 金属における吸着水素と吸蔵水素の電子状態と反応性, 福西快文、波田雅彦、中辻博、触媒、Vol.33, No. 4, pp. 270-277 (1991)
16) 金属表面における化学吸着と触媒反応, 中辻博、中井浩巳、福西快文、季刊化学総説、No.13, 「無機量子化学」、pp. 158-178, 学会誌刊行センター (1991)
15) 1つの期待，中辻博、京都大学工学部報 No. 15, pp. 1991年10月
14) 触媒の量子化学 - 表面・分子相互作用系の視点から, 中辻博, 数理科学, No. 304, pp. 46 - 58 (1988)
13) 共役系の励起状態について, 北尾修, 小森正敏, 中辻博, ス-パ-コンピュ-タ・ワ-クショップ・レポ-ト No. 6, pp. 75 - 90, 分子科学研究所 (1988)
12) NMR化学シフトの理論的解釈, 中辻博, 現代化学・増刊11, 「高分解能NMR - 基礎と新しい展開」斉藤肇, 森島績 編, pp. 237 - 245, 東京化学同人 (1987)
11) 分子の基底状態と励起状態・イオン化状態・アニオン状態に関するSAC-CI法のプログラム・システム, 中辻博, スーパーコンピューター・ワークショップ・レポート, No. 5, pp. 27 - 45, 分子科学研究所 (1987)
10) 分子の基底状態と励起状態・イオン化状態・アニオン状態に関するSAC-CI法のプログラム・システム, 中辻博, 京都大学大型計算機センター広報, Vol. 19, No. 4, pp. 290 - 304 (1986)
9) 化学における力の概念 - 電子密度の役割 -, 中辻博, 化学増刊・No. 106, 「量子化学最前線 - 大きく広がる分子軌道法 -」, pp. 41 - 52, 化学同人 (1985)
8) 金属錯体と金属クラスターの電子状態と反応, 牛尾二郎, 中辻博, 化学, 38, 666 (1983)
7) 理論化学の現状と展望 1． 化学理論, 中辻博, 化学, 37, 24 (1982)
6) 多核金属錯体の電子状態の理論的研究, 中辻博, 化学, 36, 151 (1981)
5) Force Models for Molecular Geometry, H. Nakatsuji and T. Koga, in The Force Concept in Chemistry, B. M. Deb, Ed. (Van Nostrand Reinhold, New York,1981), Chap.3, pp. 137-217
4) 電子雲の動的過程と分子構造・化学反応, 中辻博, 化学の領域, 30, 881 (1976)
3) 力の立場から見た化学現象(2), 中辻博, 化学, 28, 108 (1973)
2) 力の立場から見た化学現象(1), 中辻博, 化学, 28, 17 (1973)
1) 分子の励起状態の量子化学, 加藤博史, 中辻博, 化学, 24, 104 (1969)
計算プログラム
5) GAUSSIAN 03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R Cheeseman, J. A. Montgomery, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, R. Cammi, C. Pomelli, J. Ochterski, P. Y. Ayala, K. Morokuma, W. L. Hase, G. Voth, P. Salvador, J. J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian, Inc., Pittsburgh PA,2003
4) SAC/SAC-CI Program System (SAC-CI96) for Calculating Ground, Excited, Ionized, and Electron-Attached States Having Singlet to Septet Spin Multiplicities, H. Nakatsuji, M. Hada, M. Ehara, J. Hasegawa, T. Nakajima, H. Nakai, O. Kitao, and K. Toyota, Computer Center of the Institute for Molecular Science and the Kyoto University Data Processing Center (1996)
3) Program System for the EGWF and EX-EGWF Methods Applied to Molecular Ground, Excited, Ionized, and Electron Attached States, H. Nakatsuji, 1990. (General program for MR-SAC and corresponding excited states.)
2) Program System for SAC and SAC-CI Calculations for Ground, Excited, Ionized and Electron-Attached States, H. Nakatsuji, Program Library SAC85 (No.1396), Computer Center of the Institute for Molecular Science, Okazaki, 1986.
1) Program System for SAC and SAC-CI Calculations for Ground, Excited,
Ionized and Electron-Attached States, H. Nakatsuji, Program Library No.146
(Y4/SAC), Data Processing Center of Kyoto University, 1985. (SAC85)
国際会議での招待講演
72) 13th Theoretical Chemistry Symposium, Hayama, Japan, Sep 14-16, 2006.
71) ICPP4, Rome, July 2-7, 2006
70) Chairman of the12th International Congress of Quantum Chemistry, Kyoto, Japan, May 21-16, 2006.
69) 231th ACS National Meeting (Parr Symposium) Atlanta, March 26-30, 2006
68) H. Nakatsuji, Deepning and Realization of the Quantum Principles in Chemistry, Czech-Japan Symposium on Theoretical Chemistry, Plague, September 14-16, 2005.
67) H. Nakatsuji, Solving the Schrödinger and Dirac-Coulomb Equations and the Giant SAC/SAC-CI Method, 40th IUPAC Congress, Beijing, August 14-19, 2005.
56) H. Nakatsuji, Giant SAC/SAC-CI Method and Solving the Schrödinger and Dirac-Coulomb Equations, 12th Theoretical Chemistry Symposium, Kyoto University, May 17-19, 2005.
66) H. Nakatsuji Solving the Schrödinger and Dirac-Coulomb Equations: Non-Relativistic and Relativistic Analytical Exact Wave Functions of Atoms and Molecules, 2nd Asian Pacific Conference on Theoretical and Computational Chemistry (APCTCC-2), Bangkok, May 2-5, 2005
65) H. Nakatsuji, Solving the Schrödinger and Dirac-Coulomb Equations. Analytically for Atoms and Molecules, 229th ACS National Meeting (John Pople Memorial Symposium), San Diego, March 13-17, 2005.
64) H. Nakatsuji, How SAC-CI on Gaussian03 Works in Chemistry and Biology, Plenary Lecture at 93 National Meeting of Chinese Chemical Society, Taichung, Taiwan, November 21, 2004.
63) H. Nakatsuji, Solving Schrödinger Equation: Analytical Wave Functions of Atoms and Molecules,13th Conference on Current Trends in Computational Chemistry (CCTCC-13), Jackson Hilton, Mississippi, November 12-13, 2004.
62) H. Nakatsuji, Photo-Chemistry and Photo-Biology with SAC-CI Method. Tamaki-Memorial Lecture, Faculty of Science, Kyoto University, October 28, 2004.
61) H. Nakatsuji, Structure of the Exact Wave Function and a Method of Solving the Schrödinger Equation, 228TH ACS National Meeting Philadelphia, PA., August 22-26, 2004.
60) H. Nakatsuji, How Schrödinger Equation is Solved and How SAC-CI on Gaussian03 Works in Chemistry and Biology, Plenary Lecture, 8th Annual National Symposium on Computational Science and Engineering, Suranaree University of Technology, Thailand, July 21-23, 2004.
59) H. Nakatsuji, Surface Spectroscopy of the Adsorbate on a Metal Surface with DAM plus SAC-CI on Gaussian03, Keynote Lecture, 10th International Conference on Theoretical Aspects of Catalysis (X-ICTAC), Tropea, Italy, June 25-30, 2004.
58) Two IOCB Lectures, Photochemistry with SAC-CI Method: From Fine Spectroscopy to Molecular Biology, and Structure of the Exact Wave Function and a Method of Solving the Schrödinger Equation, April 26, and 28, Institute of Organic Chemistry and Biochemistry, Academy of Sciences of Czech Republic, Prague, April 26 and 28, 2004.
57) H. Nakatsuji, Quantum Principles in Chemistry – Deepening and Realization, Theory and Applications of Computational Chemistry (TACC-2004), Gyeongju, Korea, February 15-20, 2004
56) H. Nakatsuji, Structure of the Exact Wave Function: Progress Report:, ICCMSE 2003, Kastoria, Greece, September 12-16, 2003.
55) H. Nakatsuji, SAC-CI Method Applied to Photo-chemistry: From Fine Spectroscopy to Molecular Biology, International Colloquium on Molecular Science, Osaka-City University, Osaka, August 1-2, 2003.
54) SAC-CI Theory: From Fine Spectroscopy to Molecular Biology, H. Nakatsuji, Trends in Theoretical Chemistry 2002, Indian Association for the Cultivation of Science, Kolkata, India, January 17-19, 2003.
53) Professor Byendu M. Deb on the Occasion of His 60th Birthday, H. Nakatsuji, Trends in Theoretical Chemistry 2002, Indian Association for the Cultivation of Science, Kolkata, India, January 17-19, 2003.
52) SAC-CI Theory: From Fine Spectroscopy to Molecular Biology, 10th Korea-Japan Joint Symposium on Theoretical/Computational Chemistry, Pohang University of Science and Technology, Korea, January 12-15, 2003.
51) Structure of the Exact Wave Function, H. Nakatsuji, Modern Aspects of Many-Electron Theory, Bonn, Germany (October 21-24, 2001). Plenary Lecture.
50) Structure of the Exact Wave Function, H. Nakatsuji, , An International Conference in Honor of Ernest R. Davidson, Washington, USA (July 22-26, 2001)
49) Structure of the Exact Wave Function, H. Nakatsuji, 38th Meeting of the International Academy of Quantum Molecular Science, Menton, France (July 7-8, 2001).
48) Structure of the Exact Wave Function, H. Nakatsuji, Fifth Girona Seminar on Molecular Similarity, in honor of Professor Haruo Hosoya, Girona, Spain (July 12-20, 2001)
47) Quantum Chemistry of Photosyntethic Bacteria, H. Nakatsuji, 1st JAIST Interschool Seminar of Computational Science, Kanazawa (March 16-17, 2001)
46) Quantum Chemistry of Photosynthetic Bacteria H. Nakatsuji, , First Kyoto COE Symposium on Elements Science, Kyoto (January 26-27, 2001) Plenary Lecture.
45) Toward Singles and Doubles Description of Quantum Chemistry, H. Nakatsuji, Computational Quantum Chemistry: Experimental and Theoretical Perspectives. Symposium 125 at PACIFICHEM 2000 Congress
44) Recent Progress in SAC-CI, Density Matrix, and Relativistic Studies in Kyoto, H. Nakatsuji, Third Congress of the International Society for Theoretical Chemical Physics, Mexico City, Mexico (Nov. 8-13, 1999).
43) Cultivating Future Fields of Quantum Chemistry, H. Nakatsuji, International Conference on Small Scales in Space and Time, Golden Jubilee Celebration of National Chemical Laboratory, Pune, India (Nov. 3-5, 1999). Plenary Lecture.
42) SAC-CI Studies on Molecular Excited States, H. Nakatsuji, International Conference on Excited States in Molecules and Solids, Tarragona, Spain (Oct. 21-24, 1999).
41) Density Equation. I. II., H. Nakatsuji, Workshop on Reduced Density Matrices, Kingston, Ontario, Canada (Aug. 29-31, 1999). Plenary Lecture.
40) The Spectra and the Electron-Transfer Mechanism of the Photosynthetic Reaction Center of Rhodopseudomonas Viridis: The SAC-CI Study, H. Nakatsuji, J. Hasegawa, K. Ohkawa, XIX International Conference on Photochemistry, Durham, USA (Aug. 1-6, 1999).
39) 20 years of the SAC/SAC-CI method, H. Nakatsuji, Frontiers of Chemical Reactions, Emory University Atlanta, USA (May 21-22, 1999).
38) Excited States and Electron Transfer Mechanism of the Photosynthetic Reaction Center: SAC-CI Study, H. Nakatsuji, Second NIMC International Symposium on Photoreaction Control and Photofunctional Materials (PCPM 99), Tsukuba, Japan, (March 16-17, 1999).
37) Exicted States and Electron Transfer Mechanism in the Photosynthetic Reaction Center of Rhodopseudomonas Viridis: SAC-CI Study, H. Nakatsuji, 39th Sanibel Symposium, Ponce de Leon Resort, St. Augustine, Florida (Feb. 27 - March 5, 1999). Plenary Lecture
36) SAC-CI Study of Photosynthetic Reaction Center, H. Nakatsuji and J. Hasegawa, Symposium on Quantum Chemistry in Honor of Robert G. Parr, 50th Southeastern Regional Meeting of the American Chemical Society, Research Triangle Park, NC, USA, (Nov. 4-7, 1998).
35) SAC-CI Study of the Photosynthetic Reaction Center, H. Nakatsuji, 13th Canadian Symposium on Theoretical Chemistry, The Univerity of British Columbia, Vancouver, Canada, (August 2-7, 1998).
34) SAC-CI method: Theoretical Aspects and Some Recent Topics, H. Nakatsuji, XII International Conference on Computers in Chemical Research and Education (XII ICCCRE), Dept. of Chemistry, University of Pune, India, (January 5-9, 1998). Plenary Lecture
33) Spectra and Electron Transfer of the Photosynthetic Reaction Center of Rhodopseudomonas Viridis : SAC-CI Study, H. Nakatsuji, Sixth Conference on Current Trends in Computational Chemistry, Vicksburg, Mississippi, USA, (November 7-8, 1997). Plenary Lecture
32) Developing Methods in Theoretical Chemistry: SAC-CI Study on Energy Gradients, Porphyrins, and Photosynthetic Reaction Center; Direct Determination of Density Matrix Using Density Equation, H. Nakatsuji, 33 Symposium fur Theoretische Chemie, Walberberg, Germany (September 21-25, 1997). Plenary Lecture
31) Relativistic Effect on NMR Chemical Shift, H. Nakatsuji, Europeian Research Conference on Relativistic Effects in Heavy-Element Chemistry and Physics, Granada, Spain (March 8-13, 1997: ESF 197-061). Plenary Lecture
30) SAC-CI Study of the Excited States of Porphyrins, H. Nakatsuji, J. Hasegawa, and M. Hada, 2nd International Congress on Theoretical Chemical Physics, New Orleans, April 9-13, 1996.
29) Dipped Adcluster Model Study of Surface Reaction, H. Nakatsuji, Elementary Processes in Excitations and Reactions on Solid Surfaces (18th Taniguchi Symposium), Kashikojima, Japan (Jan 23 - 26, 1996). Plenary Talk
28) Relativistic Study on the NMR Chemical Shifts of the Molecules Containing Heavy Elements, H. Nakatsuji, Workshop on Calculation of NMR Parameters, The REHE Programme of the European Science Foundation, Helsinki, Finland (December 11-14), 1995.
27 Theoretical Study on the Partial Oxidation of Ethylene on a Silver Surface, H. Nakatsuji, Workshop on Environmental Catalysis, The Role of IB Metals, Osaka National Research Institute, Ikeda, Osaka, Japan (November 2-3, 1995).
26) SAC-CI Study on the Spectroscopy and the Surface Reaction, H. Nakatsuji, Symposium on Recent Progress and Future Prospects of Molecular Electronic Spectroscopy (Nagakura Symposium), Hayama, Kanagawa, Japan, (October 22-25, 1995).
25) Direct Determination of Density Matrix Using Density Equation, and SAC-CI Study of Porphyrins, H. Nakatsuji, Molecular Quantum Mechanics: Methods and Applications (Boys-Shavitt Symposium), Cambridge, England (Sept. 3-7, 1995).
24) SAC-CI Method: Some Recent Results, H. Nakatsuji, 3rd China-Japan Symposium on Theoretical Chemistry, Xiamen, China (October 9-13, 1994).
23) Surface-Molecule Interactions and Reactions - Ab initio Approach, H. Nakatsuji, International Workshop on Electronic Structure Methods for Truly Large Systems: Moving the Frontiers in Quantum Chemistry, Braunlage (Harz), Germany, (August 1-7, 1994). Plenary Lecture
22) SAC-CI and EGWF Methods: Some Recent Results, H. Nakatsuji, Symposium on Electron Correlations in Atoms and Molecules: New Methods and Applications, Bratislava, Slovakia (June 15-18, 1994).
21) Exponentially Generated Wave Functions for Ground, Excited, Ionized, and Anion State, H. Nakatsuji, 8th International Congress of Quantum Chemistry, Prague, Czech Republic (June 19-23, 1994).
20) Surface-Molecule Interactions and Reactions - Ab Initio Approach, H. Nakatsuji, WATOC'93: The Third World Congress of Theoretical Organic Chemists, Toyohashi, Japan (July 18-24, 1993). Plenary Lecture
19) A Theoretical Study on Halogen Chemisorption on Alkali Metal Surface, H. Nakatsuji, Israel-Japan Joint Symposium on Molecular Dynamics and Chemical Reactivity, Okazaki, Japan, (Oct. 12-15, 1992).
18) Quantum Chemical Approach for Surface-Molecule Electronic Processes, H. Nakatsuji, CAMSE '92: Second International Conference on Computer Applications to Materials and Molecular Science and Engineering, Yokohama, Japan, (Sept. 22-25, 1992).
17) Theoretical Study on Surface-Molecule Interacting Systems, H. Nakatsuji, The Second Japan-China Symposium on Theoretical Chemistry, Kyoto, Japan, (Sept. 15-18, 1992).
16) Quantum-Chemical Approach for Excited States and Surface Molecule Interactions, H. Nakatsuji, 11th Canadian Symposium on Theoretical Chemistry, Montreal, Canada, (August 2-7, 1992). Plenary Lecture
15) Ab Initio Theoretical Study on the Catalytic Activity of Complexes and Surfaces, H. Nakatsuji, IVth International Symposium on Theoretical Approach to Catalysis at Interfaces, Cracow, Poland, (July 27-31, 1992).
14) Electronic Mechanisms of Metal Chemical Shifts from Ab Initio Theory, H. Nakatsuji, NATO Conference on Nuclear Magnetic Shieldings and Molecular Structure, Washington D.C., USA, (July 20-24, 1992).
13) Theoretical Model Study on the Catalytic Activity of a Metal Surface, H. Nakatsuji, The 10th International Conference on Catalysis (A New Wave in Chemistry), The Taniguchi Foundation, Sanda, Hyogo, (Sept.16-20, 1991).
12) Excited States and Ionized States of Aromatic Ring Compounds Studied by SAC/SAC-CI Method, H. Nakatsuji, ISOC-87 (The Impact of Supercomputers on Chemistry), University of London, London, England (April 13-16, 1987). Plenary Lecture.
11) Theoretical Study on the Catalytic Activity of Palladium, H. Nakatsuji, M. Hada, T. Yonezawa, 5th International Symposium on Homogeneous Catalysis, International Conference Center, Kobe, Japan (September 22, 1986).
10) Exponentially Generated Wave Functions, H. Nakatsuji, Symposium on Computational Chemistry and Parallel Processors, Dept. of Chemistry, Univ. Alberta, Edmonton, Canada (June 30-July 2, 1986).
9) Model Studies on the Catalytic Activities of Palladium for the Hydrogenation Reaction of Acetylene, H. Nakatsuji, NATO Conference on "Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry", Strasbourg, France (September 16-20, 1985).
8) Multi-Reference Cluster Expansion Theory, H. Nakatsuji, PAC CHEM'84, Honolulu, Hawaii, (March 7-12, 1983). Plenary Lecture
7) SAC and SAC-CI Studies of the Ground, Excited, Ionized, and Electron-attached States of Molecules, H. Nakatsuji, Sanibel Symposium, Palm Coast, Florida, USA (March 7-12, 1983). Plenary Lecture
6) Force in SCF Theories, H. Nakatsuji, 4th International Congress of Quantum Chemistry, Uppsala Sweden (1982).
5) Accurate Hellmann-Feynman Force Method for the Study of the First and Second Derivatives of Potential Energy Hypersurface, H. Nakatsuji and K. Kanda, Local Density Approximations in Quantum Chemistry and Solid Statye Theory, Satellite Symposium of 4th International Congress of Quantum Chemistry, Copenhagen (June 10-12, 1982).
4) Cluster Expansion Methods for the Study of Electron Correlations in Open-Shell and Excited States, H. Nakatsuji, The Symposium on Many-Body Theoretical Approaches to Electron Correlation in Molecules, Satellite Symposium of Third International Congress of Quantum Chemistry, Kobe, Japan, (Sept. 1979).
3) Equation for the Direct Determination of the Density Matrix, H. Nakatsuji, Sanibel Symposium, Sanibel Island, Florida, USA, (January 16-22, 1977).
2) Equation for the Direct Determination of the Density Matrix, H. Nakatsuji, Oji Conference, Tomakomai, Japan, (September 14-16, 1976).
1) An Approach to the Variational Principle as a Functional of Electron
Density, H. Nakatsuji, Sanibel Symposium, Sanibel Island, Florida, USA, (January
20, 1975).