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量子的化学原理の深化と実現

Research Project

Project/Area Number 14GS0217
Research Category

Grant-in-Aid for Creative Scientific Research

Allocation TypeSingle-year Grants
Research InstitutionKyoto 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 *help
¥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。

Report

(5 results)
  • 2006 Annual Research Report
  • 2005 Annual Research Report
  • 2004 Annual Research Report
  • 2003 Annual Research Report
  • 2002 Annual Research Report
  • Research Products

    (177 results)

All 2008 2007 2006 2005 2004 Other

All Journal Article (115 results) Book (3 results) Publications (59 results)

  • [Journal Article] Solving the Schrodinger and Dirac equations of hydrogen molecular ionaccurately by the free iterative complement interaction method2008

    • Author(s)
      A. Ishikawa, H. Nakashima, H. Nakarsuji
    • Journal Title

      J. Chem. Phys. 128

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Formulation and Implementation of Direct Algorithm for the Symmetry Adapted Cluster (SAC) and Symmetry Adapted Cluster-Configuration Interaction (SAC-CI) Method2008

    • Author(s)
      R. Fukuda and H. Nakatsuji
    • Journal Title

      J. Chem. Phys. 128

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Vibration-induced suppression of valence-Rydberg mixing in the 01s→ nssigma Rydberg series in N202008

    • 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

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Mechanism of the Palladium-Catalyzed Redioselective Silaboration of Allene: Theoretical Study2008

    • Author(s)
      Y. Abe, K. Kuramoto, M. Ehara, H. Nakatsuji, M. Suginome, M. Murakami, Y. Ito
    • Journal Title

      Organometallics (in press)

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Excitation and Circular Dichroism Spectra of (-) - (3aS, 7aS)-2-chalcogena-trans-hydrindans (Ch=S, Se, Te): SAC and SAC-CI Calculations2008

    • Author(s)
      Y. Honda, A. Kurihara, M. Hada, H. Nakatsuji
    • Journal Title

      J. Comp. Chem. 29

      Pages: 612-621

    • Related Report
      2006 Annual Research Report
  • [Journal Article] An Ab initio study based on a finite nucleus model for isotope fractionation in the U (III)-U (IV) exchange reaction system2008

    • Author(s)
      M. Abe, T. Suzuki, Y. Fujii, and M. Hada
    • Journal Title

      J. Chem. Phys. 128

    • Related Report
      2006 Annual Research Report
  • [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 Reducatse2008

    • Author(s)
      M. Kujime, C. Izumi, M. Tomura, M. Hada, and H. Fujii.
    • Journal Title

      J. Am. Chem. Soc. (in press)

    • Related Report
      2006 Annual Research Report
  • [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)

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Quantum-Chemical Calculations of Natural Circular Dichroism2008

    • Author(s)
      Y. Honda and M. Hada
    • Journal Title

      Computing Letters (in press)

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Solving the Schrodinger Equation of Atoms and Molecules without Analytical Integration Based on the Free Iterative-Complement-Interaction (ICI) Wave Function2007

    • Author(s)
      H. Nakatsuji, H. Nakashima, Y. Kurokawa, and A. Ishikawa
    • Journal Title

      Phys. Rev. Lett. 99

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Solving the Schrodinger Equation for Helium Atom and its Isoelectronic Ions with the Free Iterative Complement Interaction (ICI)Method2007

    • Author(s)
      H. Nakashima and H. Nakatsuji
    • Journal Title

      J. Chem. Phys. 127

    • Related Report
      2006 Annual Research Report
  • [Journal Article] SAC (symmetry adapted cluster)/SAC-CI (configuration interaction) methodology extended to giant molecular systems: ring molecular crystals2007

    • Author(s)
      H. Nakatsuji, T. Miyahara, and R. Fukuda
    • Journal Title

      J. Chem. Phys. 126

    • Related Report
      2006 Annual Research Report
  • [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, C5X6Y22007

    • 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

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Red Light in Chemiluminescence and Yellow-green Light in Bioluminescence: Color-tuning Mechanism of Firefly, Photinus pyralis, studied by the SAC-CI method2007

    • Author(s)
      N. Nakatani, J. Hasegawa, H Nakatsuji
    • Journal Title

      J. Am. Chem. Soc. 129

      Pages: 8756-8765

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Excited States of GFP Chromophore and Active Site Studied by the SAC-CI method: Effect of Protein-environment and Mutations2007

    • Author(s)
      J. Hasegawa, K. Fujimoto, B. Swerts, T. Miyahara, and H. Nakatsuji
    • Journal Title

      J. Comp. Chem. 28

      Pages: 2443-2452

    • Related Report
      2006 Annual Research Report
  • [Journal Article] SAC-CI Theoretical Study on the Excited States of Lumiflavin: Structure, Excitation Spectrum, and Solvation Effect2007

    • Author(s)
      J. Hasegawa, S. Bureekaew, and H. Nakatsuji
    • Journal Title

      J. Photochem. Photobiology A: Chemistry 189

      Pages: 205-210

    • Related Report
      2006 Annual Research Report
  • [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) method2007

    • Author(s)
      B. Saha, M. Ehara, H. Nakatsuji
    • Journal Title

      J. Phys. Chem. A 111

      Pages: 5473-5481

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Ground and Excited States of Singlet, Cation Doublet, and Anion Doublet States of o-Benzoquinone: A Theoretical Study2007

    • Author(s)
      Y. Honda, M. Hada, M. Ehara, H. Nakatsuji
    • Journal Title

      J. Phys. Chem. A 111

      Pages: 2634-2639

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Vibrationally resolved central and terminal nitrogen K-shell photoelectron spectra of the dinitrogen oxide molecule2007

    • 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

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Active-space symmetry-adapted-cluster configuration-interaction for high accuracy calculations of potential energy surfaces of radicals2007

    • Author(s)
      Y. Ohtsuka, P. Piecuch, J. R. Gour, M. Ehara, H. Nakatsuji,
    • Journal Title

      J. Chem. Phys. 126

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Excited and ionized states of ozone studied by the MEG (multi-exponentially generated)/EX (excited)-MEG method2007

    • Author(s)
      Y. Ohtsuka, J. Hasegawa, and H. Nakatsuji
    • Journal Title

      Chem. Phys. 322

      Pages: 262-270

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Symmetry and vibrationally resolved absorption spectra near the O K edge of N20: experiment and theory2007

    • 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

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Electronic excitations of fluoroethylene2007

    • Author(s)
      S. Arulmozhiraja, M. Ehara, H. Nakatsuji
    • Journal Title

      J. Chem. Phys. 126

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Theoretical Studies on the Color-Tuning Mechanism in Retinal Proteins2007

    • Author(s)
      K. Fujimoto, S. Hayashi, J. Hasegawa, and H. Nakatsuji
    • Journal Title

      J. Chem. Theory Comput. 3

      Pages: 605-618

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Vibrationally resolved C and 01s photoelectron spectra of carbon dioxide2007

    • 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

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Calculations of Frequency-Dependent Molecular Magnetizabilities with Quasi-Relativistic Time-Dependent Generalized Unrestricted Hartree-Fock Method2007

    • Author(s)
      T. Yoshizawa and M. Hada
    • Journal Title

      J Comp Chem. 28

      Pages: 740-747

    • Related Report
      2006 Annual Research Report
  • [Journal Article] How 77Se NMR Chemical Shifts Originate from Pre-α, α, β, and γ Effects: Interpretation Based on Molecular Orbital Theory2007

    • Author(s)
      W. Nakanishi, S. Hayashi, and M. Hada
    • Journal Title

      Chemistry A European J. 13

      Pages: 5282-5293

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Applicability of the lowest-order two-electron Breit-Pauli relativistic correction in many-electron heavy and super-heavy elements2007

    • Author(s)
      J. Seino and M. Hada
    • Journal Title

      Chem. Phys. Lett. 422

      Pages: 134-139

    • Related Report
      2006 Annual Research Report
  • [Journal Article] An efficient implementation of three-dimensional reference interaction site model self-consistent-field method: Application to solvatochromic shift2007

    • Author(s)
      N. Minezawa, S. Kato
    • Journal Title

      J. Phys. Chem, 126

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Solvent effect on conical intersections in excited state 9H-adenine: Radiationless decay mechanism in polar solvent2007

    • Author(s)
      S. Yamazaki, S. Kato
    • Journal Title

      J. Am. Chem. Soc. 129

      Pages: 2901-2909

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Analytical RISM-MP2 free energy gradient method: Application to the Schlenk equilibrium of Grignard reagent2007

    • Author(s)
      T. Mori, S. Kato
    • Journal Title

      Chem. Phys. Lett. 437

      Pages: 159-163

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Transition state determination of enzyme reaction on free energy surface2007

    • Author(s)
      M. Higashi, S. Hayashi, S. Kato
    • Journal Title

      Chem. Phys. Lett. (in press)

    • Related Report
      2006 Annual Research Report
  • [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 solution2007

    • Author(s)
      M. Higashi, S. Hayashi, S. Kato
    • Journal Title

      J. Chem. Phys. (in press)

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Binding Energies and Bonding Nature of MX(CO)(PH3)2(C60)(M=Rh or Ir; X=H or Cl). Theoretical Study2007

    • Author(s)
      A. Ikeda, Y. Kameno, Y. Nakao, H. Sato, S. Sakaki
    • Journal Title

      J. Organomet. Chem. 692

      Pages: 299-306

    • Related Report
      2006 Annual Research Report
  • [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

    • Related Report
      2006 Annual Research Report
  • [Journal Article] On the reversible O2 binding of the Fe-porphyrin complex2006

    • Author(s)
      H. Nakashima, J. Hasegawa, H. Nakatsuji
    • Journal Title

      J. Comp. Chem. 27

      Pages: 426-433

    • Related Report
      2006 Annual Research Report
  • [Journal Article] On the O2 binding of Fe-porphyrin, Fe-porphycene, and Fe-corrphycene complexes2006

    • Author(s)
      H. Nakashima, J. Hasegawa, H. Nakatsuji
    • Journal Title

      J. Comp. Chem. 27

      Pages: 1363-1372

    • Related Report
      2006 Annual Research Report
  • [Journal Article] On the color-tuning mechanism of Human-Blue visual pigment: SAC-CI and QM/MM study2006

    • Author(s)
      K. Fujimoto, J. Hasegawa, S. Hayashi, H. Nakatsuji
    • Journal Title

      Chem. Phys. Lett. 432

      Pages: 252-256

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Electronic Circular Dichroism Spectrum of Uridine Studied by the SAC-CI method2006

    • Author(s)
      S. Bureekaew, J. Hasegawa, H. Nakatsuji
    • Journal Title

      Chem. Phys. Lett. 425

      Pages: 367-371

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Quantum dynamics study on multichannel dissociation and isomerization reactions of formaldehyde2006

    • Author(s)
      T. Yonehara, S. Kato
    • Journal Title

      J. Chem. Phys. 125

    • Related Report
      2006 Annual Research Report
  • [Journal Article] High resolution O 1s photoelectron satellite spectrum of H_2O2006

    • 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

    • Related Report
      2006 Annual Research Report
  • [Journal Article] C_4Cl: Bent or linear?2006

    • Author(s)
      S. Arulmozhiraja, M. Ehara, H. Nakatsuji
    • Journal Title

      J. Chem. Phys. 125

    • Related Report
      2006 Annual Research Report
  • [Journal Article] SAC and SAC-CI Calculations of Excitation and Circular Dichroism Spectra of Straight-Chain and Cyclic Dichalcogens2006

    • Author(s)
      J. Seino, Y. Honda, M. Hada, H. Nakatsuji
    • Journal Title

      J. Phys. Chem. A 110

      Pages: 10053-10062

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Vibrationally resolved C and O 1s photoelectron spectra of carbon monoxide2006

    • 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

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Electronic spectra and photodissociation of vinyl chloride-A SAC-CI study2006

    • Author(s)
      S. Arulmozhiraja, R. Fukuda, M. Ehara, H. Nakatsuji
    • Journal Title

      J. Chem. Phys. 124

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Symmetry-dependent vibrational excitation in N 1s photoionization of N_2: experiment and theory2006

    • 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

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Singly and doubly excited states of butadiene, acrolein, and glyoxal: Geometries and electronic spectra2006

    • Author(s)
      B. Saha, M. Ehara, H. Nakatsuji
    • Journal Title

      J. Chem. Phys. 125

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Cls and O 1s photoelectron satellite spectra of CO with the symmetry-dependent vibrational excitations2006

    • 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

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Phosphorous-containing hybrid calixphyrins: Promising mixed-donor ligands for visible and efficient palladium catalysts2006

    • Author(s)
      Y. Matano, T. Miyajima, T. Nakabuchi, H. Imahori, N, Ochi, S. Sakaki
    • Journal Title

      J. Am. Chem. Soc. 128

      Pages: 117600-11761

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Silapropargyl/Silaallenyl and Silylene Acetylide Complexes of[Cp(CO)2W]+.Theoretical Study of Their Interesting Bonding Nature and Formation2006

    • Author(s)
      M. Ray, Y. Nakao, H. Sato, H. Sakaba, S. Sakaki
    • Journal Title

      J. Am. Chem. Soc. 128

      Pages: 11927-11939

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Deep Blue Mixed-Valenct PtIII-PtIII-PtII Complex[Pt3Br2(・-pz)6](pz=pyrazolate) Showing Valence-Detrapping Behavior in Solution2006

    • Author(s)
      K. Umakoshi, T. Kojima, Y. H. Kim, M. Ohnishi, Y. Nakao, S. Sakaki
    • Journal Title

      Chem. Eur. J. 12

      Pages: 6521-6527

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Theoretical Study of Rhenium Dimer Complexes: Re-Re Bonding Nature and Electronic Structure2006

    • Author(s)
      K. Saito, Y. Nakao, H. Sato, S. Sakaki
    • Journal Title

      J. Phys. Chem. A 110

      Pages: 9710-9717

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Ruthenium(II)-catalyzed hydrogenation of carbon dioxide to formic acid. Theoretical Study of Significant Acceleration by Water Molecule2006

    • Author(s)
      Y. Ohnishi, Y. Nakao, H. Sato, S. Sakaki
    • Journal Title

      Organometallics 25

      Pages: 3352-3363

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Orientational Effect of Aryl Group on 77Se NMR Chemical Shifts: Experimental and Theoretical Investigations2006

    • Author(s)
      W. Nakanishi, S. Hayashi, D. Shimizu, M. Hada
    • Journal Title

      Chemistry-A European Journal 12

      Pages: 3829-3846

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Inner-Shell Ionizations and Satellites Studied by the Open-Shell Reference Symmetry-Adapted Cluster/Symmetry-Adapted Cluster Configuration-Interaction Method2006

    • Author(s)
      Y.Ohtsuka, H.Nakatsuji
    • Journal Title

      J. Chem. Phys. 124

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Electromic Spectra and Photodissociation of Vinyl Chloride-A SAC-CI study2006

    • Author(s)
      S.Arulmozhiraja, R.Fukuda, M.Ehara, H.Nakatsuji
    • Journal Title

      J. Chem. Phys. 124

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Vibrationally Resolved C and O ls Photoelectron Spectra of Carbon Monoxide2006

    • 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

    • Related Report
      2005 Annual Research Report
  • [Journal Article] On the Reversible o_2 birding of the Fe-porphyrin complex2006

    • Author(s)
      H.Nakashima, J.Hasegawa, H.Nakatsuji
    • Journal Title

      J. Comp. Chem. 27

      Pages: 426-433

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Valence Ionized States with Low-lying Satellites : n-π^* and π-π^* Transitions in 4π-Electron Molecules2006

    • Author(s)
      M.Ehara, M.Nakata, H.Nakatsuji
    • Journal Title

      Mol. Phys. (in press)

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Theoretical Fine Spectroscopy with SAC-CI Method : Outer and Inner-Valence Ionization Spectra of Furan,Pyrrole,and Thiophene2006

    • Author(s)
      M.Ehara, Y.Ohtsuka, H.Nakatsuji, M.Takahashi, Y.Udagawa
    • Journal Title

      J.Chem.Phys. 122

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Orientational Effect of Aryl Group on^77 SE NMR Chemical Shifts : Experimental and Theoretical Investigations2006

    • Author(s)
      W.Nakanishi, S.Hayashi, D.Shimizu, M.Hada
    • Journal Title

      Chemistry-A European Journal (in press)

    • Related Report
      2005 Annual Research Report
  • [Journal Article] General Method of Solving the Schrodinger Equation of Atoms and Molecules2005

    • Author(s)
      H.Nakatsuji
    • Journal Title

      Phys. Rev. A 72

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Free ICI(Iterative Complement Interaction)Calculations of Hydrogen Molecule2005

    • Author(s)
      Y.Kurokawa, H.Nakashima, H.Nakatsuji
    • Journal Title

      Phys. Rev. A 72

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Analytically Solving Relativistic Dirac-Coulomb Equation for Atoms and Molecules2005

    • Author(s)
      H.Nakatsuji, H.Nakashima
    • Journal Title

      Phys. Lev. Leyy. 95

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Theoretical Studies on Magnetic Circular Dichroism by the Finite Perturbation Method and Relativistic Corrections2005

    • Author(s)
      Y.Honda, M.Hada, M.Ehara, H.Nakatsuji
    • Journal Title

      J. Chem. Phys. 123

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Quasi-Relativistic Theory for the Magnetic Shielding Constant.III. Quasi-Relativistic Second-Order Moller Plesset Perturbation Theory and its Application to Tellurium Compounds2005

    • Author(s)
      R.Fukuda, H.Nakatsuji
    • Journal Title

      J. Chem. Phys. 123

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Mechanism of Color-Tuning in Retinal Proteins : SAC-CI and QM/MM Study2005

    • Author(s)
      K.Fujimoto, J.Hasegawa, S.Hayashi, S.Kato, H.Nakatsuji
    • Journal Title

      Chem. Phys. Lett. 414

      Pages: 239-242

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Generalization of the Projection Space Improves the SAC-SD'symmetry-adapted cluster-singles and doubles) Method in Bond-Breaking Systems2005

    • Author(s)
      J.Hasegawa, H.Nakatsuji
    • Journal Title

      Chem. Letters 34

      Pages: 1356-1357

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Excited States and Electron-transfer Mechanism in the Photosynthetic Reaction Center of Rhodobactor sphaeroides : SAC-CI Theoretical Study2005

    • Author(s)
      J.Hasegawa, H.Nakatsuji
    • Journal Title

      Chemistry Letters 34

      Pages: 1242-1243

    • NAID

      130004424023

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Structure of Phytochromobilin in the Pr and Pfr forms : SAC-CI theoretical study2005

    • Author(s)
      J.Hasegawa, M.Issiki, K.Fujimoto, H.Nakatsuji
    • Journal Title

      Chem.Phys.Lett. 410

      Pages: 90-93

    • Related Report
      2005 Annual Research Report
  • [Journal Article] SAC-CI theoretical Inverstigation on Electronic Structure of Fluorene-Thiophene Oligomers2005

    • Author(s)
      P.Poolmee, S.Hannongbua, M.Ehara, H.Nakatsuji
    • Journal Title

      Polymer 46

      Pages: 6474-6484

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Outer-and inner-valence ionization spectra of CO and N_2 : SAC-CI general-R Study2005

    • Author(s)
      M.Ehara, M.Ishida, H.Nakatsuji
    • Journal Title

      Collection of Czechoslovak Chemical Communications 70

      Pages: 881-904

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Symmetry-Resolved Vibrational Spectra of Carbon K-shell Photoelectron Satellites in Carbon Monoxide : Experiment and Theory2005

    • 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

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Theoretical Surface Spectroscopy of NO on Pt(111)Surface with DAM(dipped adcuster model) and SAC-CI(symmetry-adapted-cluster configuration-interaction)Method2005

    • Author(s)
      H.Nakatsuji, N.Matsumura, K.Kuramoto
    • Journal Title

      J.Chem.Theor.Comp. 1

      Pages: 239-247

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Excited States of Porphyrin Isomers and Porphycene Derivatives : A SAC-CI Study2005

    • 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

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Aza-substitution Effect on the Q-band Excitations of Free-base Porphin,Chlorin,and Bacteriochlorin : SAC=CI Theoretical Study2005

    • Author(s)
      J.Hasegawa, T.Kimura, H.Nakatsuji
    • Journal Title

      J.Por.Phtha. 9

      Pages: 305-305

    • Related Report
      2005 Annual Research Report
  • [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

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Electronic Circular Dichroism Spectrum of Uridine Studied by the SAC-CI method2005

    • Author(s)
      Sareeya Bureekaew, Jun-ya Hasegawa, Hiroshi Nakatsuji
    • Journal Title

      Chem.Phys.Letters (in press)

    • Related Report
      2005 Annual Research Report
  • [Journal Article] On the O2 Binding of Fe-Porphyrin,Fe-Porphycene and Fe-Corphycene complexes2005

    • Author(s)
      H.Nakashima, J.Hasegawa, H.Nakatsuji
    • Journal Title

      J.Comp.Chem. (in press)

    • Related Report
      2005 Annual Research Report
  • [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

    • Related Report
      2005 Annual Research Report
  • [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

    • Related Report
      2005 Annual Research Report
  • [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

    • Related Report
      2005 Annual Research Report
  • [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

    • Related Report
      2005 Annual Research Report
  • [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

    • Related Report
      2005 Annual Research Report
  • [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 Complexees2005

    • Author(s)
      T.Imabayashi, Y.Fujiwara, Y.Nakao, H.Sato, S.Sakaki
    • Journal Title

      Organometallics 24

      Pages: 2129-2140

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid Theoretical Study of Real Catalyst,Ligand Effects,and Solvation Effects2005

    • Author(s)
      Y.Ohnishi, T, Matsunaga, Y.Nakao, H.Sato, S.Sakaki
    • Journal Title

      J.Am.Chem.Soc. 127

      Pages: 4021-4032

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Stabilization of Vinylidene-type and Acetylene-type Si2H2 Species by Coordination with Rhodium(1) and Platinum(0) Complexes. Theoretical Proposals2005

    • Author(s)
      Y.Kuramoto, N.Sawai, Y.Fujiwara, M.Sumimoto, Y.Nakao, H.Sato, S.Sakaki
    • Journal Title

      Organometallics 24

      Pages: 3655-3663

    • Related Report
      2005 Annual Research Report
  • [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 Nature2005

    • Author(s)
      S.Nakajima, M.Sumimoto, Y.Nakao, H.Sato, S.Sakaki, K.Osakada
    • Journal Title

      Organometallics 24

      Pages: 4029-4038

    • Related Report
      2005 Annual Research Report
  • [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

    • Related Report
      2005 Annual Research Report
  • [Journal Article] A New method to reconstruct three-dimensional spatial distribution function from radial distribution function in salvation struuture2005

    • Author(s)
      D.Yokogawa, H.Sato, S.Sakaki
    • Journal Title

      J.Chem.Phys. 123

      Pages: 21102-21102

    • Related Report
      2005 Annual Research Report
  • [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

    • Related Report
      2005 Annual Research Report
  • [Journal Article] Theoretical Studies of C-H σ-Bond Activation and Related Reactions by Transition-metal Complexs2005

    • Author(s)
      S.Sasaki
    • Journal Title

      in Topics Organomet.Chemistry 12

      Pages: 31-78

    • Related Report
      2005 Annual Research Report
  • [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)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Theoretical fine spectroscopy with SAC-CI general-R method : First-row K-shell ionizations and their satellites2005

    • Author(s)
      K.Kuramoto, M.Ehara, H.Nakatsuji
    • Journal Title

      J.Chem.Phys. 122

    • Related Report
      2004 Annual Research Report
  • [Journal Article] C1s and O1s photoelectron spectra of formaldehyde with satellites : theory and experiment2005

    • Author(s)
      K.Kuramoto, M.Ehara, H.Nakatsuji et al.
    • Journal Title

      J.Electron Spectrosc.Relat.Pheonom. 142

      Pages: 253-259

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Excited States of Porphyrin Isomers and Porphycene Derivatives : A SAC-CI Study2005

    • Author(s)
      J.Hasegawa, K.Takata, T.Miyahara, S.Neya, M.J.Frisch, H.Nakatsuji
    • Journal Title

      J.Phys.Chem.A. (in press)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Aza-substitution effect on the Q-band excitations of free-base porphin, chlorin, and bacteriochlorin : SAC-CI theoretical study2005

    • Author(s)
      J.Hasegawa, T.Kimura, H.Nakatsuji
    • Journal Title

      Journal of Porphyrins and Phthalocyanines (in press)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Mechanism of color tuning in retinal proteins : SAC-CI and QM/MM study2005

    • Author(s)
      K.Fujimoto, J.Hasegawa, S.Hayashi, S.Kato, H.Nakatsuji
    • Journal Title

      Chem.Phys.Lett. (in press)

    • Related Report
      2004 Annual Research Report
  • [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)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Theoretical surface spectroscopy of NO on Pt(111) surface with DAM and SAC-CI method2005

    • Author(s)
      H.Nakatsuji, N.Matsumune, K.Kuramoto
    • Journal Title

      J.Chem.Theo.Comp. (in press)

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Resonance Raman spectra of NOCl : Quantum dynamics study2005

    • Author(s)
      T.Yamashita, S.Kato
    • Journal Title

      Chem.Phys.Lett. 405

      Pages: 142-147

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Real Catalyst, Ligand Effects, and Solvation Effects2005

    • Author(s)
      Y.Ohnishi, T.Matsunaga, Y.Nakao, H.Sato, S.Sakaki
    • Journal Title

      J.Am.Chem.Soc. 127

      Pages: 4021-4032

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Scaled Schrodinger Equation and the Exact Wave Function2004

    • Author(s)
      H.Nakatsuji
    • Journal Title

      Phys.Rev.Lett. 93

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Generalized-UHF theory for the magnetic properties with quasi-relativistic Hamiltonian2004

    • Author(s)
      R.Fukuda, M.Hada, H.Nakatsuji
    • Journal Title

      Recent advances in computational chemistry 5

      Pages: 191-220

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Excited state electronic structures and dynamics of NOCl : A new potential function set, absorption spectrum, and photodissociation mechanism2004

    • Author(s)
      T.Yamashita, S.Kato
    • Journal Title

      J.Chem.Phys. 121

      Pages: 2105-2116

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Potential energy surfaces and dynamics of Ni2+ ion aqueous solution : Molecular dynamics simulation of the electronic absorption spectrum2004

    • Author(s)
      S.Iuchi, A.Morita, S.Kato
    • Journal Title

      J.Chem.Phys. 121

      Pages: 8446-8457

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Cumulative reaction probabilities for the unimolecular dissociation and isomerization reactions of formaldehyde2004

    • Author(s)
      T.Yonehara, T.Yamamoto, S.Kato
    • Journal Title

      Chem.Phys.Lett. 393

      Pages: 98-101

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Role of Aspl02 in the Catalytic Relay System of Serine Proteases : A Theoretical Study2004

    • Author(s)
      T.Ishida, S.Kato
    • Journal Title

      J.Am.Chem.Soc. 126

      Pages: 7111-7118

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Excited-state proton transfer of 1-[(dimethylamino)methyl]-2-naphthol in acetonitrile solvent : RISM-SCF and MRMP approach2004

    • Author(s)
      S.Yamazaki, S.Kato
    • Journal Title

      Chem.Phys.Lett. 386

      Pages: 414-418

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Comparison of Electronic Structure Theories for Solvated Molecule : RISM-SCF versus PCM2004

    • Author(s)
      H.Sato, S.Sakaki
    • Journal Title

      J.Phys.Chem.A 108

      Pages: 1629-1634

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Distortion of Electronic Structure in Solvated Molecules : Tautomeric Equilibrium of 2-Pyridone and 2-Hydroxupridine in Water Studies by the RISM-SCF Method2004

    • Author(s)
      H.Sato, S.Sakaki
    • Journal Title

      J.Phys.Chem.A 108

      Pages: 2097-2102

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Theoretical Study of Cp_2Zr-Catalyzed Hydrosilylation of Ethylene. Reaction Mechanism Including New σ-Bond Activation2004

    • Author(s)
      S.Sakaki, T.Takayama, M.Sumimoto, M.Sugimoto
    • Journal Title

      J.Am.Chem.Soc. 126

      Pages: 3332-3348

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Theoretical Study of Trans-metallation Process in Palladium-Catalyzed Borylation of Iodobenzene with Diboron2004

    • Author(s)
      M.Sumimoto, N.Iwane, T.Takahama, S.Sakaki
    • Journal Title

      J.Am.Chem.Soc. 126

      Pages: 10457-10471

    • Related Report
      2004 Annual Research Report
  • [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 Form2004

    • Author(s)
      S.Nakajima, D.Yokogawa, Y.Nakao, H.Sato, S.Sakaki
    • Journal Title

      Organometallics 23

      Pages: 4672-4681

    • Related Report
      2004 Annual Research Report
  • [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

    • Related Report
      2004 Annual Research Report
  • [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)
    • Related Report
      2004 Annual Research Report
  • [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
    • Related Report
      2004 Annual Research Report
  • [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.
    • Related Report
      2004 Annual Research Report
  • [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)

    • Related Report
      2003 Annual Research Report
  • [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)

    • Related Report
      2003 Annual Research Report
  • [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)

    • Related Report
      2003 Annual Research Report
  • [Publications] R.Fukuda, M.Hada, H.Nakatsuji: "Generalized-UHF Theory for Magnetic Properties with Quasi-Relativistic Hamiltonian"Rec.Adv.Comp.Chem.6. (in press).

    • Related Report
      2003 Annual Research Report
  • [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)

    • Related Report
      2003 Annual Research Report
  • [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)

    • Related Report
      2003 Annual Research Report
  • [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)

    • Related Report
      2003 Annual Research Report
  • [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)

    • Related Report
      2003 Annual Research Report
  • [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)

    • Related Report
      2003 Annual Research Report
  • [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)

    • Related Report
      2003 Annual Research Report
  • [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)

    • Related Report
      2003 Annual Research Report
  • [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)

    • Related Report
      2003 Annual Research Report
  • [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)

    • Related Report
      2003 Annual Research Report
  • [Publications] S.Sakaki: "Theoretical Study of C-H-Bond Activation and Related Reaction"Bull.Korean Chem.Soc.. 24. 829 (2003)

    • Related Report
      2003 Annual Research Report
  • [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)

    • Related Report
      2003 Annual Research Report
  • [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).

    • Related Report
      2003 Annual Research Report
  • [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).

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Sato, S.Sakaki: "A Comparison of Electronic Structure Theories for Solvated Molecule : RISM-SCF versus PCM"J.Phys.Chem.A. (in press).

    • Related Report
      2003 Annual Research Report
  • [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)

    • Related Report
      2003 Annual Research Report
  • [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)

    • Related Report
      2003 Annual Research Report
  • [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)

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      2003 Annual Research Report
  • [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)

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      2003 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [Publications] H.Nakatsuji: "Inverse Schrodinger equation and the exact wave function"Phys. Rev. A. 65. 052122-1-052122-15 (2002)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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  • [Publications] A.Morita, S.Kato: "The Charge Response Kernel with Modified Electrostatic Potential Charge Model"J. Phys. Chem. A.. 90. 3909-3916 (2002)

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      2002 Annual Research Report
  • [Publications] M.Tashiro, S.Kato: "Predissociation of H_3 2s Rydberg state : quantum dynamics study"Chem. Phys. Lett.. 354. 14-19 (2002)

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      2002 Annual Research Report
  • [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)

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  • [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)

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      2002 Annual Research Report
  • [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)

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  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [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)

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  • [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)

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      2002 Annual Research Report
  • [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)

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      2002 Annual Research Report
  • [Publications] M.Ehara, M.Ishida, K.Toyota, H.Nakatsuii: "Reviews in Modern Chemistiy"Ed. by K. D. Sen, World Scientific, Singapore. 27 (2002)

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      2002 Annual Research Report
  • [Publications] Shigeyoshi Sakaki: "Catalysis by Metal Complexes vol.25 ; Computational Modelling of Homogeneous Catalysis"Ed. by Feliu Maseras and Agusti Lledos, Kluwer. 28 (2002)

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      2002 Annual Research Report

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Published: 2002-04-01   Modified: 2016-04-21  

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