量子的化学原理の深化と実現

• Project/Area Number: 14GS0217
• Research Category: Grant-in-Aid for Creative Scientific Research
• Allocation Type: Single-year Grants
• Research Institution: Kyoto University
• Principal Investigator: 中辻 博 Kyoto University, 工学研究科, 名誉教授 (90026211)
• Co-Investigator(Kenkyū-buntansha): 加藤 重樹 京都大学, 理学研究科, 教授 (20113425) ; 榊 茂好 京都大学, 工学研究科, 教授 (20094013) ; 波田 雅彦 首都大学東京, 理工学研究科, 教授 (20228480) ; 江原 正博 京都大学, 工学研究科, 准教授 (80260149) ; 長谷川 淳也 京都大学, 工学研究科, 助教 (30322168) ; 森田 明弘 京都大学, 理学研究科, 助手 (70252418)
• Project Period (FY): 2002 – 2006
• Project Status: Completed (Fiscal Year 2006)
• Budget Amount: ¥563,420,000 (Direct Cost: ¥466,520,000、Indirect Cost: ¥96,900,000); Fiscal Year 2006: ¥100,230,000 (Direct Cost: ¥77,100,000、Indirect Cost: ¥23,130,000); Fiscal Year 2005: ¥101,400,000 (Direct Cost: ¥78,000,000、Indirect Cost: ¥23,400,000); Fiscal Year 2004: ¥106,470,000 (Direct Cost: ¥81,900,000、Indirect Cost: ¥24,570,000); Fiscal Year 2003: ¥111,800,000 (Direct Cost: ¥86,000,000、Indirect Cost: ¥25,800,000); Fiscal Year 2002: ¥143,520,000 (Direct Cost: ¥143,520,000)
• Keywords: 化学原理 / シュレーディンガー方程式の厳密解 / 理論精密分光学 / 生命量子論 / 巨大分子系 / 凝縮系 / 相対論的量子化学 / 遷移金属錯体

Research Abstract

シュレーディンガー方程式の解析解の一般的な解法:シュレーディンガー(SE)方程式とディラック・クーロン方程式の解析解の一般的な解法の研究をさらに推し進めた。Scaled-SEに基づくFree ICI法により、世界で最も正確な波動関数をヘリウムや水素分子イオンについて求めることに成功した。さらに積分操作を行うことなく解析解を求める方法、Local SE法(LSE法)を開発し、積分の困難を原理的に解消することに成功した。このLSE法により絶対エネルギーにおいて化学精度(kcal/mol)を超える正しい解を一般の原子・分子について計算できることを示した。
ファインなスペクトロスコピーと反応の量子ダイナミックス:精度が高く計算効率の上でも優れているdirect SAC-CI法を完成した。有機ELのIr錯体やアクリジン型バイオセンサーの光吸収・発光過程を定量的に明らかにした。最先端の実験と協力し、様々な内殻電子過程における励起ダイナミクスを解明した。
巨大分子系の電子状態理論の構築:巨大な分子性結晶・分子集合体・ポリマー等の電子状態を、構成分子の精密なSAC-CI波動関数と同程度の精度で構築する新たな理論-Giant SAC/SAC-CI理論を開発した。この方法を、幾つかの環状分子性結晶の基底状態と励起状態に応用し、光磁気センサーを設計することが可能であることを示した。
生体反応系の電子論とダイナミックスの解明:視覚で知られるレチナール蛋白質について研究し、レチナール色素のcolor-tuningメカニズムを定量的に明らかにした。蛍ルシフェリンの発光色制御メカニズムを研究し、蛋白質残基とそのクーロン場が発光色制御の要因であることを明らかにした。
凝縮系における反応の電子論とダイナミックス:溶液内光化学過程の研究において、自由エネルギー円錐交差点を求める方法を開発し、極性溶媒中での円錐交差の構造と溶媒効果について論じた。
表面-分子相互作用系と触媒反応の電子論:燃料電池で重要なPt表面上のアルコール酸化反応の反応メカニズムの研究を行った。Pd錯体によるアレンのシリルボリル化反応を理論的に研究し、幾つかの反応経路を検討した。

Research Products

• [Journal Article] Solving the Schrodinger and Dirac equations of hydrogen molecular ionaccurately by the free iterative complement interaction method (2008)
  • Author(s): A. Ishikawa, H. Nakashima, H. Nakarsuji
  • Journal Title: J. Chem. Phys. 128
• [Journal Article] Formulation and Implementation of Direct Algorithm for the Symmetry Adapted Cluster (SAC) and Symmetry Adapted Cluster-Configuration Interaction (SAC-CI) Method (2008)
  • Author(s): R. Fukuda and H. Nakatsuji
  • Journal Title: J. Chem. Phys. 128
• [Journal Article] Vibration-induced suppression of valence-Rydberg mixing in the 01s→ nssigma Rydberg series in N20 (2008)
  • Author(s): T. Tanaka, M. Hoshino, H. Kato, M. Ehara, N. Yamada, R. Fukuda, H. Nakatsuji, Y. Tamenori, J.R. Harries, G. Prumper, H. Tanaka, K. Ueda
  • Journal Title: Phys. Rev. A. 77
• [Journal Article] Mechanism of the Palladium-Catalyzed Redioselective Silaboration of Allene: Theoretical Study (2008)
  • Author(s): Y. Abe, K. Kuramoto, M. Ehara, H. Nakatsuji, M. Suginome, M. Murakami, Y. Ito
  • Journal Title: Organometallics (in press)
• [Journal Article] Excitation and Circular Dichroism Spectra of (-) - (3aS, 7aS)-2-chalcogena-trans-hydrindans (Ch=S, Se, Te): SAC and SAC-CI Calculations (2008)
  • Author(s): Y. Honda, A. Kurihara, M. Hada, H. Nakatsuji
  • Journal Title: J. Comp. Chem. 29 Pages: 612-621
• [Journal Article] An Ab initio study based on a finite nucleus model for isotope fractionation in the U (III)-U (IV) exchange reaction system (2008)
  • Author(s): M. Abe, T. Suzuki, Y. Fujii, and M. Hada
  • Journal Title: J. Chem. Phys. 128
• [Journal Article] Effect of Tridentate Ligand on Structure, Electronic Structure, and Reactivity of Copper (I) Nitrite Complex: Role of Conserved Three-Histidines Ligand Environment of Type-2 Copper Site in Copper Containing Nitrite Reducatse (2008)
  • Author(s): M. Kujime, C. Izumi, M. Tomura, M. Hada, and H. Fujii.
  • Journal Title: J. Am. Chem. Soc. (in press)
• [Journal Article] Evaluation of Electron Population Term for <rse-3>4P, <rrs-3>3p, and <r0-3>2p: How do HOMO and LUMO Shrink or Spread Depending on Nuclear Charges? (2008)
  • Author(s): W. Nakanishi, S. Hayashi, K. Narahara, D. Yamaki, and M. Hada
  • Journal Title: Chemistry A European J. (in press)
• [Journal Article] Quantum-Chemical Calculations of Natural Circular Dichroism (2008)
  • Author(s): Y. Honda and M. Hada
  • Journal Title: Computing Letters (in press)
• [Journal Article] Solving the Schrodinger Equation of Atoms and Molecules without Analytical Integration Based on the Free Iterative-Complement-Interaction (ICI) Wave Function (2007)
  • Author(s): H. Nakatsuji, H. Nakashima, Y. Kurokawa, and A. Ishikawa
  • Journal Title: Phys. Rev. Lett. 99
• [Journal Article] Solving the Schrodinger Equation for Helium Atom and its Isoelectronic Ions with the Free Iterative Complement Interaction (ICI)Method (2007)
  • Author(s): H. Nakashima and H. Nakatsuji
  • Journal Title: J. Chem. Phys. 127
• [Journal Article] SAC (symmetry adapted cluster)/SAC-CI (configuration interaction) methodology extended to giant molecular systems: ring molecular crystals (2007)
  • Author(s): H. Nakatsuji, T. Miyahara, and R. Fukuda
  • Journal Title: J. Chem. Phys. 126
• [Journal Article] 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)
  • Author(s): M. Ehara, S. Fukawa, H. Nakatsuji, D. David, E.Z. Pinkhassik, M. Apostol, J. Michl
  • Journal Title: Chemistry-An Asian Journal 2 Pages: 1007-1019
• [Journal Article] Red Light in Chemiluminescence and Yellow-green Light in Bioluminescence: Color-tuning Mechanism of Firefly, Photinus pyralis, studied by the SAC-CI method (2007)
  • Author(s): N. Nakatani, J. Hasegawa, H Nakatsuji
  • Journal Title: J. Am. Chem. Soc. 129 Pages: 8756-8765
• [Journal Article] Excited States of GFP Chromophore and Active Site Studied by the SAC-CI method: Effect of Protein-environment and Mutations (2007)
  • Author(s): J. Hasegawa, K. Fujimoto, B. Swerts, T. Miyahara, and H. Nakatsuji
  • Journal Title: J. Comp. Chem. 28 Pages: 2443-2452
• [Journal Article] SAC-CI Theoretical Study on the Excited States of Lumiflavin: Structure, Excitation Spectrum, and Solvation Effect (2007)
  • Author(s): J. Hasegawa, S. Bureekaew, and H. Nakatsuji
  • Journal Title: J. Photochem. Photobiology A: Chemistry 189 Pages: 205-210
• [Journal Article] Investigation of the electronic spectra and excited state geometries of poly-para-phenylene vinylene and poly-para-phenylene by symmetry adapted cluster configuration interaction (SAC-CI) method (2007)
  • Author(s): B. Saha, M. Ehara, H. Nakatsuji
  • Journal Title: J. Phys. Chem. A 111 Pages: 5473-5481
• [Journal Article] Ground and Excited States of Singlet, Cation Doublet, and Anion Doublet States of o-Benzoquinone: A Theoretical Study (2007)
  • Author(s): Y. Honda, M. Hada, M. Ehara, H. Nakatsuji
  • Journal Title: J. Phys. Chem. A 111 Pages: 2634-2639
• [Journal Article] Vibrationally resolved central and terminal nitrogen K-shell photoelectron spectra of the dinitrogen oxide molecule (2007)
  • Author(s): M. Ehara, R. Tamaki, H. Nakatsuji, R. R. Lucchese, J. Soderstrom, T. Tanaka, M. Hoshino, M. Kitajima, H. Tanaka, A. De Fanis, K. Ueda
  • Journal Title: Chem. Phys. Lett. 438 Pages: 14-19
• [Journal Article] Active-space symmetry-adapted-cluster configuration-interaction for high accuracy calculations of potential energy surfaces of radicals (2007)
  • Author(s): Y. Ohtsuka, P. Piecuch, J. R. Gour, M. Ehara, H. Nakatsuji,
  • Journal Title: J. Chem. Phys. 126
• [Journal Article] Excited and ionized states of ozone studied by the MEG (multi-exponentially generated)/EX (excited)-MEG method (2007)
  • Author(s): Y. Ohtsuka, J. Hasegawa, and H. Nakatsuji
  • Journal Title: Chem. Phys. 322 Pages: 262-270
• [Journal Article] Symmetry and vibrationally resolved absorption spectra near the O K edge of N20: experiment and theory (2007)
  • Author(s): T. Tanaka, R. Feifel, H. Tanaka, M. Hoshino, M. Kitajima, L. Karlsson, K. Ueda, M. Ehara, R. Fukuda, R. Tamaki, H. Nakatsuji
  • Journal Title: Chem. Phys. Lett. 435 Pages: 182-187
• [Journal Article] Electronic excitations of fluoroethylene (2007)
  • Author(s): S. Arulmozhiraja, M. Ehara, H. Nakatsuji
  • Journal Title: J. Chem. Phys. 126
• [Journal Article] Theoretical Studies on the Color-Tuning Mechanism in Retinal Proteins (2007)
  • Author(s): K. Fujimoto, S. Hayashi, J. Hasegawa, and H. Nakatsuji
  • Journal Title: J. Chem. Theory Comput. 3 Pages: 605-618
• [Journal Article] Vibrationally resolved C and 01s photoelectron spectra of carbon dioxide (2007)
  • Author(s): T. Hatamoto, M. Matsumoto, X. -J. Liu, K, Ueda, M. Hoshino, K. Nakagawa, T. Tanaka, H. Tanaka, M. Ehara, R. Tamaki, H. Nakatsuji
  • Journal Title: J. Electron Spectrosc. Relat. Pheonom. 155 Pages: 54-57
• [Journal Article] Calculations of Frequency-Dependent Molecular Magnetizabilities with Quasi-Relativistic Time-Dependent Generalized Unrestricted Hartree-Fock Method (2007)
  • Author(s): T. Yoshizawa and M. Hada
  • Journal Title: J Comp Chem. 28 Pages: 740-747
• [Journal Article] How 77Se NMR Chemical Shifts Originate from Pre-α, α, β, and γ Effects: Interpretation Based on Molecular Orbital Theory (2007)
  • Author(s): W. Nakanishi, S. Hayashi, and M. Hada
  • Journal Title: Chemistry A European J. 13 Pages: 5282-5293
• [Journal Article] Applicability of the lowest-order two-electron Breit-Pauli relativistic correction in many-electron heavy and super-heavy elements (2007)
  • Author(s): J. Seino and M. Hada
  • Journal Title: Chem. Phys. Lett. 422 Pages: 134-139
• [Journal Article] An efficient implementation of three-dimensional reference interaction site model self-consistent-field method: Application to solvatochromic shift (2007)
  • Author(s): N. Minezawa, S. Kato
  • Journal Title: J. Phys. Chem, 126
• [Journal Article] Solvent effect on conical intersections in excited state 9H-adenine: Radiationless decay mechanism in polar solvent (2007)
  • Author(s): S. Yamazaki, S. Kato
  • Journal Title: J. Am. Chem. Soc. 129 Pages: 2901-2909
• [Journal Article] Analytical RISM-MP2 free energy gradient method: Application to the Schlenk equilibrium of Grignard reagent (2007)
  • Author(s): T. Mori, S. Kato
  • Journal Title: Chem. Phys. Lett. 437 Pages: 159-163
• [Journal Article] Transition state determination of enzyme reaction on free energy surface (2007)
  • Author(s): M. Higashi, S. Hayashi, S. Kato
  • Journal Title: Chem. Phys. Lett. (in press)
• [Journal Article] Geometry optimization based on linear response free energy with quantum mechanical/molecular mechanical method: Applications to Menshutkin-type and Claisen rearrangement reactions in aqueous solution (2007)
  • Author(s): M. Higashi, S. Hayashi, S. Kato
  • Journal Title: J. Chem. Phys. (in press)
• [Journal Article] Binding Energies and Bonding Nature of MX(CO)(PH3)2(C60)(M=Rh or Ir; X=H or Cl). Theoretical Study (2007)
  • Author(s): A. Ikeda, Y. Kameno, Y. Nakao, H. Sato, S. Sakaki
  • Journal Title: J. Organomet. Chem. 692 Pages: 299-306
• [Journal Article] Inner-Shell Ionizations and Satellites Studied by the Open-Shell Reference (OR) Symmetry-Adapted Cluster (SAC)/SAC Configuration Interaction (CI) (2006)
  • Author(s): Y. Ohtsuka, H. Nakatsuji
  • Journal Title: J. Chem. Phys. 124
• [Journal Article] On the reversible O2 binding of the Fe-porphyrin complex (2006)
  • Author(s): H. Nakashima, J. Hasegawa, H. Nakatsuji
  • Journal Title: J. Comp. Chem. 27 Pages: 426-433
• [Journal Article] On the O2 binding of Fe-porphyrin, Fe-porphycene, and Fe-corrphycene complexes (2006)
  • Author(s): H. Nakashima, J. Hasegawa, H. Nakatsuji
  • Journal Title: J. Comp. Chem. 27 Pages: 1363-1372
• [Journal Article] On the color-tuning mechanism of Human-Blue visual pigment: SAC-CI and QM/MM study (2006)
  • Author(s): K. Fujimoto, J. Hasegawa, S. Hayashi, H. Nakatsuji
  • Journal Title: Chem. Phys. Lett. 432 Pages: 252-256
• [Journal Article] Electronic Circular Dichroism Spectrum of Uridine Studied by the SAC-CI method (2006)
  • Author(s): S. Bureekaew, J. Hasegawa, H. Nakatsuji
  • Journal Title: Chem. Phys. Lett. 425 Pages: 367-371
• [Journal Article] Quantum dynamics study on multichannel dissociation and isomerization reactions of formaldehyde (2006)
  • Author(s): T. Yonehara, S. Kato
  • Journal Title: J. Chem. Phys. 125
• [Journal Article] High resolution O 1s photoelectron satellite spectrum of H_2O (2006)
  • Author(s): R. Sankari, M. Ehaza, H. Nakatsuji, A. De Fanis, S. Aksela, S. L. Sorensen, M. N. Piancastelli, K. Ueda
  • Journal Title: Chem. Phys. Lett. 422 Pages: 51-57
• [Journal Article] C_4Cl: Bent or linear? (2006)
  • Author(s): S. Arulmozhiraja, M. Ehara, H. Nakatsuji
  • Journal Title: J. Chem. Phys. 125
• [Journal Article] SAC and SAC-CI Calculations of Excitation and Circular Dichroism Spectra of Straight-Chain and Cyclic Dichalcogens (2006)
  • Author(s): J. Seino, Y. Honda, M. Hada, H. Nakatsuji
  • Journal Title: J. Phys. Chem. A 110 Pages: 10053-10062
• [Journal Article] Vibrationally resolved C and O 1s photoelectron spectra of carbon monoxide (2006)
  • Author(s): M. Matsumoto, K. Ueda, E. Kukk, H. Yoshida, T. Tanaka, M. Kitajima, H. Tanaka, Y. Tamenori, K. Kuramoto, M. Ehaza, H. Nakatsuji
  • Journal Title: Chem. Phys. Lett. 417 Pages: 89-93
• [Journal Article] Electronic spectra and photodissociation of vinyl chloride-A SAC-CI study (2006)
  • Author(s): S. Arulmozhiraja, R. Fukuda, M. Ehara, H. Nakatsuji
  • Journal Title: J. Chem. Phys. 124
• [Journal Article] Symmetry-dependent vibrational excitation in N 1s photoionization of N_2: experiment and theory (2006)
  • Author(s): M. Ehara, H. Nakatsuji, M. Matsumoto, T. Hatamoto, X. -J. Liu, T. Lischke, G. Pruemper, T. Tanaka, C. Makochekanwa, M. Hoshino. H. Tanaka, J. R. Harries, Y. Tamenori, K. Ueda
  • Journal Title: J. Chem. Phys. 124
• [Journal Article] Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra (2006)
  • Author(s): B. Saha, M. Ehara, H. Nakatsuji
  • Journal Title: J. Chem. Phys. 125
• [Journal Article] Cls and O 1s photoelectron satellite spectra of CO with the symmetry-dependent vibrational excitations (2006)
  • Author(s): M. Ehara, K. Kuramoto, H. Nakatsuji, M. Hoshino, T. Tanaka, M. Kitajima, H. Tanaka, Y. Tamenori, A. De Fanis, K. Ueda
  • Journal Title: J. Chem. Phys. 125
• [Journal Article] Phosphorous-containing hybrid calixphyrins: Promising mixed-donor ligands for visible and efficient palladium catalysts (2006)
  • Author(s): Y. Matano, T. Miyajima, T. Nakabuchi, H. Imahori, N, Ochi, S. Sakaki
  • Journal Title: J. Am. Chem. Soc. 128 Pages: 117600-11761
• [Journal Article] Silapropargyl/Silaallenyl and Silylene Acetylide Complexes of[Cp(CO)2W]+.Theoretical Study of Their Interesting Bonding Nature and Formation (2006)
  • Author(s): M. Ray, Y. Nakao, H. Sato, H. Sakaba, S. Sakaki
  • Journal Title: J. Am. Chem. Soc. 128 Pages: 11927-11939
• [Journal Article] Deep Blue Mixed-Valenct PtIII-PtIII-PtII Complex[Pt3Br2(・-pz)6](pz=pyrazolate) Showing Valence-Detrapping Behavior in Solution (2006)
  • Author(s): K. Umakoshi, T. Kojima, Y. H. Kim, M. Ohnishi, Y. Nakao, S. Sakaki
  • Journal Title: Chem. Eur. J. 12 Pages: 6521-6527
• [Journal Article] Theoretical Study of Rhenium Dimer Complexes: Re-Re Bonding Nature and Electronic Structure (2006)
  • Author(s): K. Saito, Y. Nakao, H. Sato, S. Sakaki
  • Journal Title: J. Phys. Chem. A 110 Pages: 9710-9717
• [Journal Article] Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical Study of Significant Acceleration by Water Molecule (2006)
  • Author(s): Y. Ohnishi, Y. Nakao, H. Sato, S. Sakaki
  • Journal Title: Organometallics 25 Pages: 3352-3363
• [Journal Article] Orientational Effect of Aryl Group on 77Se NMR Chemical Shifts: Experimental and Theoretical Investigations (2006)
  • Author(s): W. Nakanishi, S. Hayashi, D. Shimizu, M. Hada
  • Journal Title: Chemistry-A European Journal 12 Pages: 3829-3846
• [Journal Article] Inner-Shell Ionizations and Satellites Studied by the Open-Shell Reference Symmetry-Adapted Cluster/Symmetry-Adapted Cluster Configuration-Interaction Method (2006)
  • Author(s): Y.Ohtsuka, H.Nakatsuji
  • Journal Title: J. Chem. Phys. 124
• [Journal Article] Electromic Spectra and Photodissociation of Vinyl Chloride-A SAC-CI study (2006)
  • Author(s): S.Arulmozhiraja, R.Fukuda, M.Ehara, H.Nakatsuji
  • Journal Title: J. Chem. Phys. 124
• [Journal Article] Vibrationally Resolved C and O ls Photoelectron Spectra of Carbon Monoxide (2006)
  • Author(s): M.Matsumoto, K.Ueda, E.Kukk, H.Yoshida, T.Tanaka, M.Kitajima, H.Tanaka, Y.Tamenori, K.Kuramoto, M.Ehara, H.Nakatsuji
  • Journal Title: Chem. Phys. Lett. 417 Pages: 89-93
• [Journal Article] On the Reversible o_2 birding of the Fe-porphyrin complex (2006)
  • Author(s): H.Nakashima, J.Hasegawa, H.Nakatsuji
  • Journal Title: J. Comp. Chem. 27 Pages: 426-433
• [Journal Article] Valence Ionized States with Low-lying Satellites : n-π^* and π-π^* Transitions in 4π-Electron Molecules (2006)
  • Author(s): M.Ehara, M.Nakata, H.Nakatsuji
  • Journal Title: Mol. Phys. (in press)
• [Journal Article] Theoretical Fine Spectroscopy with SAC-CI Method : Outer and Inner-Valence Ionization Spectra of Furan,Pyrrole,and Thiophene (2006)
  • Author(s): M.Ehara, Y.Ohtsuka, H.Nakatsuji, M.Takahashi, Y.Udagawa
  • Journal Title: J.Chem.Phys. 122
• [Journal Article] Orientational Effect of Aryl Group on^77 SE NMR Chemical Shifts : Experimental and Theoretical Investigations (2006)
  • Author(s): W.Nakanishi, S.Hayashi, D.Shimizu, M.Hada
  • Journal Title: Chemistry-A European Journal (in press)
• [Journal Article] General Method of Solving the Schrodinger Equation of Atoms and Molecules (2005)
  • Author(s): H.Nakatsuji
  • Journal Title: Phys. Rev. A 72
• [Journal Article] Free ICI(Iterative Complement Interaction)Calculations of Hydrogen Molecule (2005)
  • Author(s): Y.Kurokawa, H.Nakashima, H.Nakatsuji
  • Journal Title: Phys. Rev. A 72
• [Journal Article] Analytically Solving Relativistic Dirac-Coulomb Equation for Atoms and Molecules (2005)
  • Author(s): H.Nakatsuji, H.Nakashima
  • Journal Title: Phys. Lev. Leyy. 95
• [Journal Article] Theoretical Studies on Magnetic Circular Dichroism by the Finite Perturbation Method and Relativistic Corrections (2005)
  • Author(s): Y.Honda, M.Hada, M.Ehara, H.Nakatsuji
  • Journal Title: J. Chem. Phys. 123
• [Journal Article] Quasi-Relativistic Theory for the Magnetic Shielding Constant.III. Quasi-Relativistic Second-Order Moller Plesset Perturbation Theory and its Application to Tellurium Compounds (2005)
  • Author(s): R.Fukuda, H.Nakatsuji
  • Journal Title: J. Chem. Phys. 123
• [Journal Article] Mechanism of Color-Tuning in Retinal Proteins : SAC-CI and QM/MM Study (2005)
  • Author(s): K.Fujimoto, J.Hasegawa, S.Hayashi, S.Kato, H.Nakatsuji
  • Journal Title: Chem. Phys. Lett. 414 Pages: 239-242
• [Journal Article] Generalization of the Projection Space Improves the SAC-SD'symmetry-adapted cluster-singles and doubles) Method in Bond-Breaking Systems (2005)
  • Author(s): J.Hasegawa, H.Nakatsuji
  • Journal Title: Chem. Letters 34 Pages: 1356-1357
• [Journal Article] Excited States and Electron-transfer Mechanism in the Photosynthetic Reaction Center of Rhodobactor sphaeroides : SAC-CI Theoretical Study (2005)
  • Author(s): J.Hasegawa, H.Nakatsuji
  • Journal Title: Chemistry Letters 34 Pages: 1242-1243
  • NAID: 130004424023
• [Journal Article] Structure of Phytochromobilin in the Pr and Pfr forms : SAC-CI theoretical study (2005)
  • Author(s): J.Hasegawa, M.Issiki, K.Fujimoto, H.Nakatsuji
  • Journal Title: Chem.Phys.Lett. 410 Pages: 90-93
• [Journal Article] SAC-CI theoretical Inverstigation on Electronic Structure of Fluorene-Thiophene Oligomers (2005)
  • Author(s): P.Poolmee, S.Hannongbua, M.Ehara, H.Nakatsuji
  • Journal Title: Polymer 46 Pages: 6474-6484
• [Journal Article] Outer-and inner-valence ionization spectra of CO and N_2 : SAC-CI general-R Study (2005)
  • Author(s): M.Ehara, M.Ishida, H.Nakatsuji
  • Journal Title: Collection of Czechoslovak Chemical Communications 70 Pages: 881-904
• [Journal Article] Symmetry-Resolved Vibrational Spectra of Carbon K-shell Photoelectron Satellites in Carbon Monoxide : Experiment and Theory (2005)
  • Author(s): K.Ueda, M.Hoshino, T.Tanaka, M.Kitajima, H.Tanaka, A.De Fanis, Y.Tamenori, M.Ehara, F.Oyagi, K.Kuramoto, H.Nakatsuji
  • Journal Title: Phys.Rev.Lett. 94
• [Journal Article] Theoretical Surface Spectroscopy of NO on Pt(111)Surface with DAM(dipped adcuster model) and SAC-CI(symmetry-adapted-cluster configuration-interaction)Method (2005)
  • Author(s): H.Nakatsuji, N.Matsumura, K.Kuramoto
  • Journal Title: J.Chem.Theor.Comp. 1 Pages: 239-247
• [Journal Article] Excited States of Porphyrin Isomers and Porphycene Derivatives : A SAC-CI Study (2005)
  • Author(s): J.Hasegawa, K.Takata, T.Miyahara, S.Neya, M.J.Frisck, H.Nakatsuji
  • Journal Title: J.Phys.Chem.S 109 Pages: 3187-3200
• [Journal Article] Aza-substitution Effect on the Q-band Excitations of Free-base Porphin,Chlorin,and Bacteriochlorin : SAC=CI Theoretical Study (2005)
  • Author(s): J.Hasegawa, T.Kimura, H.Nakatsuji
  • Journal Title: J.Por.Phtha. 9 Pages: 305-305
• [Journal Article] Relativistic Contiguration Interaction and Coupled Cluster Methods Using Four-Component Spinors : Magnetic Shielding Constants of HX and CH_3X(X=F,CI,Br,I) (2005)
  • Author(s): M.Kato, M.Hada, R.Fukuda, H.Nakatsuji
  • Journal Title: Chem.Phys.Lett. 408 Pages: 1150-156
• [Journal Article] Electronic Circular Dichroism Spectrum of Uridine Studied by the SAC-CI method (2005)
  • Author(s): Sareeya Bureekaew, Jun-ya Hasegawa, Hiroshi Nakatsuji
  • Journal Title: Chem.Phys.Letters (in press)
• [Journal Article] On the O2 Binding of Fe-Porphyrin,Fe-Porphycene and Fe-Corphycene complexes (2005)
  • Author(s): H.Nakashima, J.Hasegawa, H.Nakatsuji
  • Journal Title: J.Comp.Chem. (in press)
• [Journal Article] Theoretical Study on Electronic and Spin Structures of [Fe2S2]2-,+Cluster : Reference Interaction Site Model Self-Consisteint Field(RISM=SCF)and Multireference Second-Order Moller-Plesset Perthurbation Theory(MRMP)Approach. (2005)
  • Author(s): M.Higashi, S.Kato
  • Journal Title: J.Phys.Chem. 109 Pages: 9867-9874
• [Journal Article] Locating the lowest free-energy point on conical intersection in polar solvent : Reference interaction site model self-consistent field study of ethylene and CH_2NH_2^+. (2005)
  • Author(s): S.Yamazaki, S.Kato
  • Journal Title: J.Chem.Phys. 123
• [Journal Article] Resonance Raman spectra of NOCI : quantum dynamics study. (2005)
  • Author(s): T.Yamashita, S.Kato
  • Journal Title: Chem.Phys.Lett. 405 Pages: 142-147
• [Journal Article] Electronic relaxation dynamics of Ni_2^+-ion aqueous solution : Molecular-dynamics simulation. (2005)
  • Author(s): S.Iuchi, A.Morita, S.Kato
  • Journal Title: J.Chem.Phys. 123
• [Journal Article] Intramolecular Charge-Transfer State Formation of 4-(N,N-Dimethylamino)benzonitrile in Acetonitrile Solution : RISM-SCF Study. (2005)
  • Author(s): N.Minezawa, S.Kato
  • Journal Title: J.Phys.Chem.A. 109 Pages: 5445-5453
• [Journal Article] Theoretical Study of Cp_2Zr-,(MeO)_2,and M(PH_3)-mediated Coupling Reactions of Acetylenes(M=Ni,Pt),Significant Differences between Early-and Late-Transition-Metal Complexees (2005)
  • Author(s): T.Imabayashi, Y.Fujiwara, Y.Nakao, H.Sato, S.Sakaki
  • Journal Title: Organometallics 24 Pages: 2129-2140
• [Journal Article] Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid Theoretical Study of Real Catalyst,Ligand Effects,and Solvation Effects (2005)
  • Author(s): Y.Ohnishi, T, Matsunaga, Y.Nakao, H.Sato, S.Sakaki
  • Journal Title: J.Am.Chem.Soc. 127 Pages: 4021-4032
• [Journal Article] Stabilization of Vinylidene-type and Acetylene-type Si2H2 Species by Coordination with Rhodium(1) and Platinum(0) Complexes. Theoretical Proposals (2005)
  • Author(s): Y.Kuramoto, N.Sawai, Y.Fujiwara, M.Sumimoto, Y.Nakao, H.Sato, S.Sakaki
  • Journal Title: Organometallics 24 Pages: 3655-3663
• [Journal Article] Theoretical Study of Silyl-Bridged Dinuclear Palladium(1) and Platinum(1) Complexes,M_2(μη^2-H SiH_2)_2(PH_3)_2(m=Pd or Pt). New Insight into the Bonding Nature (2005)
  • Author(s): S.Nakajima, M.Sumimoto, Y.Nakao, H.Sato, S.Sakaki, K.Osakada
  • Journal Title: Organometallics 24 Pages: 4029-4038
• [Journal Article] Theoretical Study of M(PH_3)_Complexes of C_60,Corannulene(C_20H_),and Sumanene(C_21H_12)(M=Pd or Pt). Unexpectedly Large Binding Energy of M(PH_3)_2(C60) (2005)
  • Author(s): Y.Kameno, A.Ikeda, Y.Nakao, H.Sato, S.Sakaki
  • Journal Title: J.Phys.Chem.A. 109 Pages: 8055-8063
• [Journal Article] A New method to reconstruct three-dimensional spatial distribution function from radial distribution function in salvation struuture (2005)
  • Author(s): D.Yokogawa, H.Sato, S.Sakaki
  • Journal Title: J.Chem.Phys. 123 Pages: 21102-21102
• [Journal Article] 錯体触媒反応の理解と展開-理論的研究からの未来型錯体触媒へのアプローチ (2005)
  • Author(s): 榊 茂好
  • Journal Title: 触媒 47 Pages: 556-562
• [Journal Article] Theoretical Studies of C-H σ-Bond Activation and Related Reactions by Transition-metal Complexs (2005)
  • Author(s): S.Sasaki
  • Journal Title: in Topics Organomet.Chemistry 12 Pages: 31-78
• [Journal Article] Iterative CI general singles and doubles (ICIGSD) method for calculating the exact wave functions of the ground and excited states of molecules. (2005)
  • Author(s): H.Nakatsuji, M.Ehara
  • Journal Title: J.Chem.Phys. (in press)
• [Journal Article] Theoretical fine spectroscopy with SAC-CI general-R method : First-row K-shell ionizations and their satellites (2005)
  • Author(s): K.Kuramoto, M.Ehara, H.Nakatsuji
  • Journal Title: J.Chem.Phys. 122
• [Journal Article] C1s and O1s photoelectron spectra of formaldehyde with satellites : theory and experiment (2005)
  • Author(s): K.Kuramoto, M.Ehara, H.Nakatsuji et al.
  • Journal Title: J.Electron Spectrosc.Relat.Pheonom. 142 Pages: 253-259
• [Journal Article] Excited States of Porphyrin Isomers and Porphycene Derivatives : A SAC-CI Study (2005)
  • Author(s): J.Hasegawa, K.Takata, T.Miyahara, S.Neya, M.J.Frisch, H.Nakatsuji
  • Journal Title: J.Phys.Chem.A. (in press)
• [Journal Article] Aza-substitution effect on the Q-band excitations of free-base porphin, chlorin, and bacteriochlorin : SAC-CI theoretical study (2005)
  • Author(s): J.Hasegawa, T.Kimura, H.Nakatsuji
  • Journal Title: Journal of Porphyrins and Phthalocyanines (in press)
• [Journal Article] Mechanism of color tuning in retinal proteins : SAC-CI and QM/MM study (2005)
  • Author(s): K.Fujimoto, J.Hasegawa, S.Hayashi, S.Kato, H.Nakatsuji
  • Journal Title: Chem.Phys.Lett. (in press)
• [Journal Article] Relativistic Configuration interaction and Coupled Cluster Methods Using Four-component Spinors : Magnetic shielding constant of HX and CH_3X (X=F,Cl,Br,I) (2005)
  • Author(s): M.Kato, M.Hada, R.Fukuda, H.Nakatsuji
  • Journal Title: Chem.Phys.Lett. (in press)
• [Journal Article] Theoretical surface spectroscopy of NO on Pt(111) surface with DAM and SAC-CI method (2005)
  • Author(s): H.Nakatsuji, N.Matsumune, K.Kuramoto
  • Journal Title: J.Chem.Theo.Comp. (in press)
• [Journal Article] Resonance Raman spectra of NOCl : Quantum dynamics study (2005)
  • Author(s): T.Yamashita, S.Kato
  • Journal Title: Chem.Phys.Lett. 405 Pages: 142-147
• [Journal Article] Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects (2005)
  • Author(s): Y.Ohnishi, T.Matsunaga, Y.Nakao, H.Sato, S.Sakaki
  • Journal Title: J.Am.Chem.Soc. 127 Pages: 4021-4032
• [Journal Article] Scaled Schrodinger Equation and the Exact Wave Function (2004)
  • Author(s): H.Nakatsuji
  • Journal Title: Phys.Rev.Lett. 93
• [Journal Article] Generalized-UHF theory for the magnetic properties with quasi-relativistic Hamiltonian (2004)
  • Author(s): R.Fukuda, M.Hada, H.Nakatsuji
  • Journal Title: Recent advances in computational chemistry 5 Pages: 191-220
• [Journal Article] Excited state electronic structures and dynamics of NOCl : A new potential function set, absorption spectrum, and photodissociation mechanism (2004)
  • Author(s): T.Yamashita, S.Kato
  • Journal Title: J.Chem.Phys. 121 Pages: 2105-2116
• [Journal Article] Potential energy surfaces and dynamics of Ni2+ ion aqueous solution : Molecular dynamics simulation of the electronic absorption spectrum (2004)
  • Author(s): S.Iuchi, A.Morita, S.Kato
  • Journal Title: J.Chem.Phys. 121 Pages: 8446-8457
• [Journal Article] Cumulative reaction probabilities for the unimolecular dissociation and isomerization reactions of formaldehyde (2004)
  • Author(s): T.Yonehara, T.Yamamoto, S.Kato
  • Journal Title: Chem.Phys.Lett. 393 Pages: 98-101
• [Journal Article] Role of Aspl02 in the Catalytic Relay System of Serine Proteases : A Theoretical Study (2004)
  • Author(s): T.Ishida, S.Kato
  • Journal Title: J.Am.Chem.Soc. 126 Pages: 7111-7118
• [Journal Article] Excited-state proton transfer of 1-[(dimethylamino)methyl]-2-naphthol in acetonitrile solvent : RISM-SCF and MRMP approach (2004)
  • Author(s): S.Yamazaki, S.Kato
  • Journal Title: Chem.Phys.Lett. 386 Pages: 414-418
• [Journal Article] Comparison of Electronic Structure Theories for Solvated Molecule : RISM-SCF versus PCM (2004)
  • Author(s): H.Sato, S.Sakaki
  • Journal Title: J.Phys.Chem.A 108 Pages: 1629-1634
• [Journal Article] Distortion of Electronic Structure in Solvated Molecules : Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxupridine in Water Studies by the RISM-SCF Method (2004)
  • Author(s): H.Sato, S.Sakaki
  • Journal Title: J.Phys.Chem.A 108 Pages: 2097-2102
• [Journal Article] Theoretical Study of Cp_2Zr-Catalyzed Hydrosilylation of Ethylene. Reaction Mechanism Including New σ-Bond Activation (2004)
  • Author(s): S.Sakaki, T.Takayama, M.Sumimoto, M.Sugimoto
  • Journal Title: J.Am.Chem.Soc. 126 Pages: 3332-3348
• [Journal Article] Theoretical Study of Trans-metallation Process in Palladium-Catalyzed Borylation of Iodobenzene with Diboron (2004)
  • Author(s): M.Sumimoto, N.Iwane, T.Takahama, S.Sakaki
  • Journal Title: J.Am.Chem.Soc. 126 Pages: 10457-10471
• [Journal Article] Bis(μ-silylene)-bridged dinuclear rhodium(0) complex and Its Palladium(0) and Platinum(0) Analogues. Theoretical Study of their Electronic Structure, Bonding Nature, and Interconversion between μ-Disilene-bridged Form and bis(μ-silylene)-bridged Form (2004)
  • Author(s): S.Nakajima, D.Yokogawa, Y.Nakao, H.Sato, S.Sakaki
  • Journal Title: Organometallics 23 Pages: 4672-4681
• [Journal Article] Nuclear Magnetic Shielding Constants of Halogens in X- and X04- (X=F,Cl,Br,I) -Relativistic and Electron-Correlation Effects- (2004)
  • Author(s): H.Tanimura, M.Hada
  • Journal Title: J.Comp.Chem.Japan 3 Pages: 153-158
• [Book] "SAC-CI method applied to molecular spectroscopy" in "Theory and Applications of Computational Chemistry : The First 40 Years" (2005)
  • Author(s): M.Ehara, J.Hasegawa, H.Nakatsuji
  • Publisher: Elsevier Science (in press)
• [Book] In Topics Organomet. Chemistry, 12, "Theoretical Studies of C-H σ-Bond Activation and Related Reactions by Transition-metal Complexes" (2005)
  • Author(s): S.Sakaki
  • Total Pages: 400
  • Publisher: Springer
• [Book] Chiral Photochemistry Chapter 7. Chiral Photochemistry with Transition-metal Complexes (ed. by Y.Inoue) (2004)
  • Author(s): S.Sakaki, D.Hamada
  • Total Pages: 500
  • Publisher: C.H.I.P.S.
• [Publications] M.Ishida, K.Toyota, M.Ehara, M.J.Frisch, H.Nakatsuji: "Analytical Energy Gradient of the Symmetry-Adapted-Cluster Configuration-Interaction General-R method for singlet to Septet Ground and Excited States"J.Chem.Phys.. 120. 2593-2605 (2004)
• [Publications] H.Yamashita, S.Takada, M.Hada, H.Nakatsuji, M.Anpo: "Experimental Study and Ab Initio Molecular Orbital Calculation on the Photolysis of n-butyrophenone Included within the Alkali Metal Cation-exchanged ZSM-5 Zeolite"J.Photochem.Photobio.A. 160. 37-42 (2003)
• [Publications] A.K.Das, J.Hasegawa, T.Miyahara, M.Ehara, H.Nakatsuji: "Electronic Excitations of the Green Fluorescent Protein Chromophone in its Protoonation States : SAC/SAC-CI Study"J.Comp.Chem.. 24. 1421-1431 (2003)
• [Publications] R.Fukuda, M.Hada, H.Nakatsuji: "Generalized-UHF Theory for Magnetic Properties with Quasi-Relativistic Hamiltonian"Rec.Adv.Comp.Chem.6. (in press).
• [Publications] P.Tomasello, M.Ehara, H.Nakatuji: "Theoretical Investigation on the Valance Ionization Spectra of Cl20, ClOOCl, and F20 by Correlation-Based Configuration Interaction Methods"J.Chem.Phys.. 118. 5811-5820 (2003)
• [Publications] M.Ehara, S.Yasuda, H.Nakatsuji: "Fine Theoretical Spectroscopy Using SAC-CI General-R Method : Outer-and Inner-Valence Ionization Spectra of N2O and HN3"Z.Phys.Chem.. 217. 161-176 (2003)
• [Publications] K.Toyota, M.Ishida, M.Ehara, M.J.Frisch, H.Nakatsuji: "Singularity-Free Analytical Energy Gradients for the SAC/SAC-CI Method : Coupled Perturbed Minimum Orbital-Deformation (CPMOD) Approach"Chem.Phys.Lett.. 367. 730-736 (2003)
• [Publications] J.Hasegawa, M.Ishida, H.Nakatsuji: "Energetics of the Electron Transfer from Bacteriophephytin to Ubiquinone in the Photosynthetic Reaction Center of Rhosopseudomonas Viridis : Theoretical Study"J.Phys.Chem.B. 107. 838-847 (2003)
• [Publications] R.Fukuda, M.Hada, H.Nakatsuji: "Quasirelativistic Theory for the Magnetic Shielding Constant. II. Gauge-Including Atomic Orbitals and Applications to Molecules"J.Chem.Phys.. 118. 1027-1035 (2003)
• [Publications] R.Fukuda, M.Hada, H.Nakatsuji: "Quasirelativistic Theory for the Magnetic Shielding Constant. I. Formulation of Douglass-Kroll-Hess Transformation for the Magnetic Filed and Its Application to Atomic Systems"J.Chem.Phys.. 118. 1015-1026 (2003)
• [Publications] Masahiko Hada: "Quantum-Chemical Calculations for Paramagnetic 13C NMR Chemical Shifts of Iron-Bound Cyanide Ions of Iron Porphyrins in Ground and Low-Lying Excited States Containing Ferric (dxy)2(dxz,yz)3 and (dxy)1(dxz,yz)4 Configurations"J.Am.Chem.Soc.. 126. 486-487 (2004)
• [Publications] H.Koga, T.Hamada, S.Sakaki: "Synthesis of methylviologen-pendent iron porphyrins as functional model of reduction enzeime and its application to six electron reduction of nitrobenzene to aniline"Dalton Trans.. 1153-1160 (2003)
• [Publications] H.Koga, T.Arai, T.Hamada, S.Sakaki: "Application of metalloporphyrins and methylviologen-pendant iron porphyrin to reduction of diphenylsulfoxide"J.Mol.Cat.(A). 200. 223-228 (2004)
• [Publications] S.Sakaki: "Theoretical Study of C-H-Bond Activation and Related Reaction"Bull.Korean Chem.Soc.. 24. 829 (2003)
• [Publications] H.Tamura, H Yamazaki, H.Sato, S.Sakaki: "Iridium-Catalyzed Borylation of Benzene with Diboron. Theoretical Elucidation of Catalytic Cycle Including Unusual Iridium(V) Intermediates"J.Am.Chem.Soc.. 125. 16114-16126 (2003)
• [Publications] S.Sakaki, T.Takayama, M.Sumimoto, M.Sugimoto: "Theoretical Study of Cp_2Zr-Catalyzed Hydrosilylation of Ethylene. Reaction Mechanism Including New σ-Bond Activation"J.Am.Chem.Soc.. (in press).
• [Publications] H.Sato, F.Hirata, S.Sakaki: "Distortion of Electronic Structure in Solvated Molecules : Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxypridine in Water Studied by the RISM-SCF/MCSCF Method"J.Phys.Chem.A. (in press).
• [Publications] H.Sato, S.Sakaki: "A Comparison of Electronic Structure Theories for Solvated Molecule : RISM-SCF versus PCM"J.Phys.Chem.A. (in press).
• [Publications] S.Yamazaki, S.Kato: "Excited-state proton transfer of 1-[(dimethylamino)methyl]-2-naphthol in acetonitrile solvent : RISM-SCF and MRMP approach"Chem.Phys.Lett.. 386. 414-418 (2004)
• [Publications] T.Ishida, S.Kato: "Theoretical Perspectives on the Reaction Mechanism of Serine Proteases : The Reaction Free Energy Profiles of the Acylation Process."J.Am.Chem.Soc.. 125. 12035-12048 (2003)
• [Publications] T.Yamashita, S.Kato: "Regularity in highly excited vibrational dynamics of NOCl (X 1A') : Quantum mechanical calculations on a new potential energy surface"J.Chem.Phys.. 119. 4251-4261 (2003)
• [Publications] K.Ohmiya, S.Kato: "Solution reaction path Hamiltonian based on reference interaction site model self-consistent field method : Application to Menshutkin-type reactions"J.Chem.Phys.. 119. 1601-1610 (2003)
• [Publications] H.Nakatsuji: "Structure of the wave function. IV. Excited states from exponential ansatz and comparative calculations by the iterative configuration interaction and extended coupled cluster theories"J. Chem. Phys.. 116. 1811-1824 (2002)
• [Publications] H.Nakatsuji, M.Ehara: "Structure of the exact wave function. V. Iterative configuration interaction method for molecular systems within finite basis"J. Chem. Phys.. 117. 9-12 (2002)
• [Publications] H.Nakatsuji: "Inverse Schrodinger equation and the exact wave function"Phys. Rev. A. 65. 052122-1-052122-15 (2002)
• [Publications] Y.Honda, M.Hada, M.Ehara, H.Nakatsuji, J.Downing, J.Michl: "Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method"Chem. Phys. Lett.. 355. 219-225 (2002)
• [Publications] R.Fukuda, M.Hada, H.Nakatsuji: "Quasirelativistic theory for the magnetic shielding constant. I. Formulation of Douglass-Kroll-Hess transformation for the magnetic field and its application to atomic systems"J. Chem. Phys.. 118. 1015-1026 (2002)
• [Publications] R.Fukuda, M.Hada, H.Nakatsuji: "Quasirelativistic theory for the magnetic shielding constant. II. Gauge-including atomic orbitals and applicaitons to molecules"J. Chem. Phys.. 118. 1027-1035 (2002)
• [Publications] M.Nakata, M.Ehara, H.Nakatsuji: "Density matrix varitional theory : Application to the potential energy surfaces and strongly correlated systems"J. Chem. Phys.. 116. 5432-5439 (2002)
• [Publications] M.Ishida, M.Ehara, H.Nakatsuji: "Outer-and inner-valance ionization spectra of NH_3, PH_3, and AsH_3 Symmetry-adapted cluster configuration interaction general-R study"J. Chem. Phys.. 116. 1934-1943 (2002)
• [Publications] P.Tomasello, M.Ehara, H.Nakatsuji: "Electronic excitation spectra of Cl_2O, ClOOCl, and F_2O : A SAC-CI study"J. Chem. Phys.. 116. 2425-2432 (2002)
• [Publications] Z.Hu, R.J.Boyd, H.Nakatsuji: "Molecular Structure and Excited States of CpM(CO)_2 (Cp=5-C_5H_5 ; M=Rh,Ir) and [CI_2Rh(CO)_2]-. Theoretical Evidence for a Competitive Charge Transfer Mechanism"J. Am. Chem. Soc.. 124. 2664-2671 (2002)
• [Publications] Y.Honda, M.Hada, M.Ehara, H.Nakatsuii: "Excited and ionized states of aniline : Symmetry adapted cluster configuration interaction theoretical study"J. Chem. Phys.. 117. 2045-2052 (2002)
• [Publications] M.Ehara, M.Ishida, H.Nakatsuji: "Fine theoretical spectroscopy using symmetry adapted cluster-configuration interaction general-R method : Outer-and inner-valance ionization spectra of CS_2 and OCS"J. Chem. Phys.. 117. 3248-3255 (2002)
• [Publications] K.Toyota, M.Ehara, H.Nakatsuji: "Elimination of singularities in molecular orbital derivatives : minimum orbital-deformation (MOD) method"Chem. Phys. Lett.. 356. 1-6 (2002)
• [Publications] K.Ishimura, M.Hada, H.Nakatsuji: "Ionized and excited states of ferrocene : Symmetry adapted cluster-configuration-interaction study"J. Chem. Phys.. 117. 6533-6537 (2002)
• [Publications] M.Ehara, S.Yasuda, H.Nakatsuji: "Outer-and inner-valence ionization spectra of N_2O and HN_3 : SAC-CI study"Z. Phys. Chem.. 217. 161-176 (2003)
• [Publications] A.K.Das, M.Ehara, H.Nakatsuji: "Excited states of Na and Al iso-lelctronic ions : Symmetry adapted cluster-configuration interaction study"Int. J. Quantum Chem.. 87. 81-88 (2002)
• [Publications] Y.Honda, M.Hada, M.Ehara, H.Nakatsuji: "Excited and Ionized States of p-Benzoquinone and its Anion Radical : SAC-CI Theoretical Study"J. Phys. Chem. A. 106. 3838-3849 (2002)
• [Publications] K.Toyota, M.Ishida, M.Ehara, M.J.Frisch, H.Nakatsuji: "Singularity-free analytical energy gradients for the SAC/SAC-CI method : coupled perturbed minimum orbital-deformation(CPMOD) approach"Chem. Phys. Lett.. 367. 730-736 (2002)
• [Publications] E.S.Kryachko, H.Nakatsuji: "Ab Initio Study of Lower Energy Phenol-Waterln4 Complexes : Interpretation of Two Distinct Infrred Patterns in Spectra of Phenol-Water Tetramer"J. Phys. Chem. A.. 106. 731-742 (2002)
• [Publications] W.Nowak, Y.Ohtsuka, J.Hasegawa, H.Nakatsuji: "Density Functional Study on Geometry and Electronic Structure of Nitrile Hydratase Ative Site Model"Intern. J. Qunatum Chem.. 90. 1174-1187 (2002)
• [Publications] J.Hasegawa, M.Ishida, H.Nakatsuji: "Energetics of the Electron Transfer from Bacteriopheophytin to Ubiquinone in the Photosynthetic Reaction Center of Rhodoqseudomonas Viridis : Theoretical Study"J. Phys. Chem. B.. 107. 838-847 (2002)
• [Publications] T.Miyahara, H.Nakatsuji, J.Hasegawa, A.Osuka, N.Aratani, A.Tsuda: "Ground and excited states of linked and fused zinc porphyrin dimers : symmetry adapted cluster (SAC-CI)-configuration interaction (CI) study"J. Chem. Phys.. 117. 6533-6537 (2002)
• [Publications] T.Yonehara, S.Kato: "Role of isomerization channel in unimolecular dissociation reaction H2CO->H2+CO : ab initio global potential energy surface and classical trajectory analysis"J. Chem. Phys.. 117. 11131-11138 (2002)
• [Publications] M.Tashiro, S.Kato: "Quantum dynamics study on predissociation of H3 Rydberg states : Importance of indirect mechanism"J. Chem. Phys.. 117. 2053-2062 (2002)
• [Publications] H.Sakurai, S.Kato: "Theoretical Study of the Metal Oxidation Reaction Ti+O_<2->>TiO+O : Ab Intio Calculation of the Potential Energy Surface and Classical Trajectory Analysis"J. Phys. Chem. A.. 106. 4350-4357 (2002)
• [Publications] A.Morita, S.Kato: "The Charge Response Kernel with Modified Electrostatic Potential Charge Model"J. Phys. Chem. A.. 90. 3909-3916 (2002)
• [Publications] M.Tashiro, S.Kato: "Predissociation of H_3 2s Rydberg state : quantum dynamics study"Chem. Phys. Lett.. 354. 14-19 (2002)
• [Publications] S.Iuchi, A.Morita, S.Kato: "Molecular Dynamics Simulation with the Charge Response Kernel : Vibrational Spectra of Liquid Water and N-Methylacetamide in Aqueous Solution"J. Phys. Chem. B. 106. 3466-3476 (2002)
• [Publications] Y.Goto, N.Nakashima, M.Takafuji, S.Sakaki, H.Ihara: "Selectivity Enhancement for Diastereomer Separation in RPLC Using Crystalline-Organic Phase-Bounded Silica Instead of Simply-Hydrophobized Silica Chromatographia"Chromatographia. 56. 19-23 (2002)
• [Publications] Y.Musashi, S.Sakaki: "Theoretical Study of Rhodium(III)-Catalyzed Hydrogenation of Carbon Dioxide into Formic Acid. Significant Differences in Reactivity among Rhodium(III). Rhodium(I), and Ruthenium(II) Complexes"J. Am. Chem. Soc.. 124. 7588-7603 (2002)
• [Publications] S.Sakaki, M.Sumimoto, M.Fukuhara, M.Sugimoto, H.Fujimoto, S.Matsuzaki: "Why Does the Rhodium-Catalyzed Hydrosilylation of Alkenes Take Place Through a Modified Chalk-Harrod Mechanism? A Theoretical Study"Organometallics. 21. 3788-3802 (2002)
• [Publications] T.Tomita, T.Takahama, M.Sugimoto, S.Sakaki: "Why is the Nickel(II) diphenyldiimine Complex the Best Catalyst for polymerization of Ethylene in Three Kinds of Cationic Nickel(II) Complexes, [Ni(CH_3)L]^+ (L=Diphenyldiimine, 2,2'-Bipyridine, or 1,2-Diphosphinoethane)? A Theoretical Study"Organometallics. 21. 3788-3802 (2002)
• [Publications] M.Sumimoto, S.Sakaki, S.Matsuzaki, H.Fujimoto: "Significant differences in electronic structure among X-, α-and β-forms of lithium phthalocyanine"Dalton Trans.. 31-33 (2002)
• [Publications] T.Hamada, S.Tanaka, H.Koga, Y.Sakai, S.Sakaki: "Kinetic study of the photo-induced electron transfer reaction between ruthenium(II) complexes of 2,2'-bipyridine derivatives and methyl viologen. Effects of bulky substituents introduced onto 2,2'-bipyridine"Dalton Trans.. 692-698 (2002)
• [Publications] H.Koga, T.Hamada, S.Sakaki: "Synthesis of methylviologen-pendent iron porphyrins as functional model of reduction enzeime and its application to six electron reduction of nitrobenzene to aniline"Dalton Trans.. 1153-1160 (2003)
• [Publications] M.Ehara, M.Ishida, K.Toyota, H.Nakatsuii: "Reviews in Modern Chemistiy"Ed. by K. D. Sen, World Scientific, Singapore. 27 (2002)
• [Publications] Shigeyoshi Sakaki: "Catalysis by Metal Complexes vol.25 ; Computational Modelling of Homogeneous Catalysis"Ed. by Feliu Maseras and Agusti Lledos, Kluwer. 28 (2002)