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Theoretical studies on molecular magnetism and superconductivity with the generalized spin orbital(GSO)

Research Project

Project/Area Number 14204061
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionOsaka University

Principal Investigator

YAMAGUCHI Kizashi  Osaka University, Graduate School of Science, Professor, 大学院・理学研究科, 教授 (80029537)

Co-Investigator(Kenkyū-buntansha) KAWAKAMI Takashi  Osaka University, Graduate School of Science, Assistant Professor, 大学院・理学研究科, 助手 (30321748)
KITAGAWA Yasutaka  Osaka University, Graduate School of Science, Assistant Professor, 大学院・理学研究科, 助手 (60362612)
奥村 光隆  大阪大学, 大学院・理学研究科, 助教授 (40356712)
Project Period (FY) 2002 – 2004
Project Status Completed (Fiscal Year 2004)
Budget Amount *help
¥47,060,000 (Direct Cost: ¥36,200,000、Indirect Cost: ¥10,860,000)
Fiscal Year 2004: ¥6,890,000 (Direct Cost: ¥5,300,000、Indirect Cost: ¥1,590,000)
Fiscal Year 2003: ¥19,500,000 (Direct Cost: ¥15,000,000、Indirect Cost: ¥4,500,000)
Fiscal Year 2002: ¥20,670,000 (Direct Cost: ¥15,900,000、Indirect Cost: ¥4,770,000)
Keywordsgeneralized spin orbital(GSO) / strong electron correlation / noncollinear magnetism / molecular magnetic metal / effective exchange integral (Jab) / high temperature superconductor / quantum chemistry / spin fluctuation / 有効交換積分(Jab)値 / 一般化スピン軌動(GSO) / 一般化スピン軌道 / GSO HF / GSO DFT / スピンフラストレーション / Cr_3,Cr_4クラスター / Mn_4O_4クラスター
Research Abstract

Electronic, magnetic and optical properties in cluster systems of molecules are very interesting.
In theoretical treatment, these commonly belong to strong electronic correlation systems. Thus, studies for spin correlation is strongly needed in order to reveal mechanism of functional magnetic materials. Indeed, in the single molecular magnets which are composed of transition metals, noncollinear magnetism is realized with spin frustration and spin degeneration. However, ordinary UHF and UDFT methods cannot treat such systems, and the GHF and GDFT methods based on generalized spin orbital (GSO) must be developed. In this research project, we approach these theme, through extension of mathematical group theory, developing of program package and custom making of computer system.
We extended theoretical framework of GSO and developed program packages for ab initio calculation for noncollinear magnets. For example, ab initio HF (GHF), GSO-LDA, GSO-GGA, GSO-LSDA+SIC and GSO-GW methods are suitable for these purpose. Using these methods, the following points were made clear : (1)2- and 3- dimensional spin structure is most stable in both spin frustration and spin degenerate systems. (2)2-dimensinal spin structure is important, when triplet oxygen molecules are dissociated into two oxygen atoms. In addition, we applied them to many model systems.
Magnetic parameters (effective exchange integral (J), anisotropic parameter (D)) are essential for investigation of magnetic properties and can be evaluated by ab initio calculation. In this study, evaluation scheme for both J and D values in noncollinear systems is developed.

Report

(4 results)
  • 2004 Annual Research Report   Final Research Report Summary
  • 2003 Annual Research Report
  • 2002 Annual Research Report
  • Research Products

    (100 results)

All 2005 2004 2003 2002 Other

All Journal Article (43 results) Book (1 results) Publications (56 results)

  • [Journal Article] Spin-Orbit Coupling of Spin-Frustrated Systems2005

    • Author(s)
      R.Takeda
    • Journal Title

      Int.J.Quant.Chem. 102

      Pages: 80-89

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Fractional occupation number approaches for CAS (2,2) systems based on the second order density2005

    • Author(s)
      R.Takeda
    • Journal Title

      Int.J.Quant.Chem. 101

      Pages: 658-665

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Fractional occupation number approaches for CAS(2,2)systems based on the second order density2005

    • Author(s)
      R.Takeda
    • Journal Title

      Int.J.Quant.Chem. 101

      Pages: 658-665

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Spin-orbit coupling of spin-frustrated systems.2005

    • Author(s)
      R.Tanaka, S.Yamanaka, K.Yamaguchi
    • Journal Title

      Int.J.Quantum Chem. 102

      Pages: 80-89

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Theoretical studies on magnetic interaction in one-dimensional spin chains of hydrogen atoms (Hn) and copper bromide (CunBrn)2004

    • Author(s)
      T.Kawakami
    • Journal Title

      Int.J.Quant.Chem. 100

      Pages: 907-917

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Theoretical studies on effective exchange integrals by using spin correlation function analysis and magnetic effective density functional (MEDF) method2004

    • Author(s)
      Y.Kitagawa
    • Journal Title

      Int.J.Quant.Chem. 100

      Pages: 927-936

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] J-model for magnetism and superconductivity of triangular, Kagome and related spin lattice systems2004

    • Author(s)
      S.Yamanaka
    • Journal Title

      Int.J.Quant.Chem. 100

      Pages: 1179-1196

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Approximate on-top pair density into one-body functions for CASDFT2004

    • Author(s)
      R.Takeda
    • Journal Title

      Int.J.Quant.Chem. 96

      Pages: 463-473

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Ab initio density functional theory for strongly correlated electron systems : fundamental aspects of broken-symmetry approach and its possibility for molecular material design2004

    • Author(s)
      S.Yamanaka
    • Journal Title

      Bull.Chem.Soc.Jpn. 77

      Pages: 1269-1286

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Ab initio density functional approach for noncollinear molecular magnetism of multicenter metal clusters2004

    • Author(s)
      S.Yamanaka
    • Journal Title

      J.Magn.Magn.Mater. 272-276

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Theoretical studies on effective exchange integrals by using spin correlation function analysis and magnetic effective density functional(MEDF) method2004

    • Author(s)
      Y.Kitagawa
    • Journal Title

      Int.J.Quant.Chem. 100

      Pages: 927-936

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Ab initio functional approach for noncollinear molecular magnetism at multicenter metal clusters.2004

    • Author(s)
      S.Yamanaka, K.Yamaguchi et al.
    • Journal Title

      J.Magn.Magn.Mater. 272-276S

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Ab initio extended density functional theory for strongly correlated electron systems : fundamental aspects of broken-symmetry approach2004

    • Author(s)
      S.Yamanaka, K.Yamaguchi
    • Journal Title

      Bull.Chem.Soc.Jpn. 77

      Pages: 1269-1286

    • Related Report
      2004 Annual Research Report
  • [Journal Article] J-Model for Superconductivity of Triangular, Kagome, and related spin lattice systems2004

    • Author(s)
      S.Yamanaka, K.Yamaguchi et al.
    • Journal Title

      Int.J.Quantum Chem. 100

      Pages: 1179-1196

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Fractional occupation number approaches for CAS (2,2) systems based on the second order density2004

    • Author(s)
      R.Tanaka, S.Yamanaka, K.Yamaguchi
    • Journal Title

      Int.J.Quantum Chem. 101

      Pages: 658-665

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Theoretical studies on magnetic interaction in one-dimensional spin chains of hydrogen atoms (Hn) and copper bromide (CunBrm).2004

    • Author(s)
      T.Kawakami
    • Journal Title

      Int.J.Quantum Chem. 100

      Pages: 907-917

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Theory of chemical bonds metalloenzyrmes I : Analytical and hybrid-DFT studies on oxo and hydroxodiiron cores.2004

    • Author(s)
      M.Shoji, K.Yamaguchi
    • Journal Title

      Int.J.Quant.Chem. 100

      Pages: 887-906

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Theoretical studies on effective exchange integrals using spin correlation function analysis and magnetic effective density functional (MEDF) method2004

    • Author(s)
      Y.Kitagawa, K.Yamaguchi
    • Journal Title

      Int.J.Quant.Chem. 100

      Pages: 927-936

    • Related Report
      2004 Annual Research Report
  • [Journal Article] Spin and pseudo spins in theoretical chemistry. A unified view for superposed and entangled quantum systems2003

    • Author(s)
      K.Yamaguchi
    • Journal Title

      Bull.Korea Chem, Soc. 24

      Pages: 864-880

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Spin correlation functions by generalized spin orbital density functional and multireference approaches2003

    • Author(s)
      S.Yamanaka
    • Journal Title

      Int.J.Quant.Chem. 95

      Pages: 512-520

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Magnetic effective density functional studies on electronic states of Pt2Cr2(pyphos)4(CH3)42003

    • Author(s)
      Y.Kitagawa
    • Journal Title

      Polyhedron 22

      Pages: 2019-2025

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Theoretical studies on magnetic interactions in many types of organic donor salts : BEDT-TTF, BETS, TMTTF and TMTSF2003

    • Author(s)
      T.Kawakami
    • Journal Title

      Polyhedron 22

      Pages: 2051-2065

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Theoretical studies of molecule-based magnetic conductors2003

    • Author(s)
      K.Yamaguchi
    • Journal Title

      Polyhedron 22

      Pages: 2077-2090

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Density functional study of tetrahedral manganese clusters2003

    • Author(s)
      S.Yamanaka
    • Journal Title

      Polyhedron 22

      Pages: 2013-2017

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Theoretical analysis of magnetic parameters between donors in BEDT-TTF, BETS, TMTTF and TMTSF crystals2003

    • Author(s)
      T.Kawakami
    • Journal Title

      Synthetic Metals 137

      Pages: 1259-1260

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Theoretical determination of all the effective parameters in the BETS related crystals by HF and DFT methods2003

    • Author(s)
      T.Kawakami
    • Journal Title

      Synthetic Metals 133-134

      Pages: 565-567

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Fractional occupation numbers and spin density functional calculations of degenerate system2003

    • Author(s)
      R.Takeda
    • Journal Title

      Int.J.Quant, Chem. 93

      Pages: 317-323

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Generalized spin density functional study of radical reactions2003

    • Author(s)
      S.Yamanaka
    • Journal Title

      Int.J.Quant, Chem. 91

      Pages: 376-383

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] N-band Hubbard Models II ; Cooperative mechanisms of electron-phonon, electron correlation and many-band effects toward high-Tc superconductors2003

    • Author(s)
      K.Yamaguchi
    • Journal Title

      Int.J.Quant.Chem. 92

      Pages: 47-70

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] CAS-DFT based on odd-electron density and radical density2002

    • Author(s)
      R.Takeda
    • Journal Title

      Chem.Phys.Lett. 366

      Pages: 321-328

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Analytical and ab initio studies of effective exchange interactions, polyradical character, unpaired electron density and information entropy in mesoscopic radical clusters2002

    • Author(s)
      K.Yamaguchi
    • Journal Title

      Int.J.Quant, Chem. 90

      Pages: 370-385

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Instability of a system and its estimation in terms of the hybrid density functional theory method. A magnetic effective density functional (MEDF) approach2002

    • Author(s)
      Y.Kitagawa
    • Journal Title

      Mol.Phys. 100

      Pages: 1829-1839

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Theoretical investigation of magnetic parameters in two dimensional sheets of pure organic BEDT-TTF and BETS molecules by using ab initio MO and DFT methods2002

    • Author(s)
      T.Kawakami
    • Journal Title

      Mol.Phys. 100

      Pages: 2641-2652

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Spin-mediated superconductivity in cuprates, organic conductors and p-d conjugated systems2002

    • Author(s)
      K.Yamaguchi
    • Journal Title

      Coord.Chem.Rev. 226

      Pages: 235-249

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Theoretical studies on magnetic interactions of aligned tetrametal systems by using magnetic effective density functional (MEDF) method2002

    • Author(s)
      Y.Kitagawa
    • Journal Title

      Mol.Cryst.Liq.Cryst. 379

      Pages: 525-530

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Theoretical studies on p-d magnetic interaction between BETS donor and transition metal halides in k- and l-BETS2MX4 crystals2002

    • Author(s)
      T.Kawakami
    • Journal Title

      Mol.Cryst.Liq.Cryst. 379

      Pages: 489-494

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Genelalized spin orbital density functional study of multicenter metal systems2002

    • Author(s)
      S.Yamanaka
    • Journal Title

      Mol.Cryst.Liq.Cryst. 379

      Pages: 537-542

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Theoretical Studies on Magnetic Interactions of Aligned Tetrametal System by Using Hybrid Density Functional Method2002

    • Author(s)
      Y.Kitagawa
    • Journal Title

      Mol.Cryst.Liq.Cryst. 376

      Pages: 347-352

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Theoretical Studies on Magnetic Properties of TCNQ Organic Crystals with Ab initio and DFT Methods2002

    • Author(s)
      T.Kawakami
    • Journal Title

      Mol.Cryst.Liq.Cryst. 376

      Pages: 411-416

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Instability of a system and its estimation in terms of the hybrid density functional theory method. A magnetic effective density functional(MEDF) approach2002

    • Author(s)
      Y.Kitagawa
    • Journal Title

      Mol.Phys. 100

      Pages: 1829-1839

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Theoretical studies on magnetic interactions of aligned tetrametal systems by using magnetic effective density functional(MEDF) method2002

    • Author(s)
      Y.Kitagawa
    • Journal Title

      Mol.Cryst.Liq.Cryst. 379

      Pages: 525-530

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Theoretical studies on p-d magnetic interaction between BETS donor and transition metal halides in k-and I-BETS2MX4 crystals2002

    • Author(s)
      T.Kawakami
    • Journal Title

      Mol.Cryst.Liq.Cryst. 379

      Pages: 489-494

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Journal Article] Generalized spin orbital density functional study of multicenter metal systems2002

    • Author(s)
      S.Yamanaka
    • Journal Title

      Mol.Cryst.Liq.Cryst. 379

      Pages: 537-542

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2004 Final Research Report Summary
  • [Book] 物性量子化学入門2004

    • Author(s)
      山口 兆
    • Total Pages
      288
    • Publisher
      講談社サイエンティフィック
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2004 Annual Research Report 2004 Final Research Report Summary
  • [Publications] M.Nakano, R.Kishi, T.Nitta, K.Yamaguchi: "Monte-Calro wave-function (MCWF) approach to the quantum-phase dynamics of a disipative molecular system interacting with a single-mode amplitude-squezed field"J.Chem.Phys.. 119. 12106-12118 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Nagao, H.Kawabe, S.P.kruchinin, D.Manske, K.Yamaguchi: "Many-band Superconductivity"Mod.Phys.Lett.. B17. 423 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] M.Takahata, M.Nakano, K.Yamaguchi: "Exciton migration in denderic aggregate systems using the quantum master equation approach involving weak exciton-phonon coupling"J.Theor & Comp.Chem. 2. 459-479 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] T.Matsumoto, Y.Kamada, T.Sugimoto, T.Tada, S.Noguchi, H.Nakazumi, T.Kawakami, K.Yamaguchi, M.Shiro: "One-dimensional CuBr42-ion array and CuBr3-ion chain included in the p concducting framework composed of bis(methylthio) tetrathiafulvelenothioquinone-1,3-dithiocarbonatpdithiolemethide molecules"Inorg.Chem.. 42. 8638-8645 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Y.Yoshioka, H.Kawai, K.Yamaguchi: "Theoretical study of role of H2O molecule on initial stage of reduction of O2 molecule in active site of cytochrome c oxidase"Chem.Phys.Lett.. 374. 45-52 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] D.Yamaki, T.Ohsaku, H.Nagao, K.Yamaguchi, M.Nakano, K.Yamaguchi: "Comparison of general and restricted Hartree-Fock-Bogoliubov calculations"Int.J.Quant.Chem.. 96. 10-16 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] K.Yamaguchi, M.Nakano, H.Nagao, M.Okumura, S.Yamanaka, T.Kawakami, D.Yamaki, M.Nishino, Y.Shigela, Y.Kitagawa, Y.Takano, M.Takahata, R.Takeda: "Spin and pseudo spins in theoretical chemistry. A unified view for superposed and entangled quantum systems"Bull.Korea Chem, Soc. 24. 864-880 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] K.Okada, O.Nagao, H.Mori, M.Kozaki, D.Shiomi, K.Sato, T.Kakui, Y.Kitagawa, K.Yamaguchi: "Preparation and magnetic properties of Mn(hfac)2-complexes of 2-(5-pyrimidinyl)-and 2-(3-pyridyl)-substituted nitronyl nitroxides"Inorg.Chem.. 42. 3221-3228 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] M.Okumura, Y.Kitagawa, K.Yamaguchi, T.Akita, S.Tsubota, M.Haruta: "Direct production of hydrogen peroxide from H2 and O2 over highly dispersed Au catalysts"Chem.Lett.. 82. 822-823 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] T.Onishi, D.Yamaki, K.Yamaguchi: "Theoretical calculations of effective exchange integrals by spin projected and unprojected broken-symmetry methods I : Cluster models of K2NiF4-type solids"J.Chem.Phys.. 118. 9747-9761 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] M.Nakao, K.Yamaguchi: "Monte-Carlo wave-function (MCWF) approach to dissipative quantum systems. Interacting with a single-mode quantized field"Int.J.Quant.Chem.. 95. 461-471 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Isobe, S.Yamanaka, K.Yamaguchi: "The Utility of chemical indices for transition structures of pericyclic reactions. A case study of the Cope rearrangement"Int.J.Quant.Chem.. 95. 532-545 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] M.Takahata, M.Nakano, S.Yamada, K.Yamaguchi: "One- and two-exciton migration dynamics of a dendritic molecular aggregate"Int.J.Quant.Chem.. 95. 472-478 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] S.Yamanaka, R.Takeda, T.Kawakami, S.Nakano, D.Yamaki, S.Yamada, K.Nakata, T.Sakuma, T.Takeda, K.Yamaguchi: "Spin correlation functions by generalized spin orbital density functional and multireference approaches"Int.J.Quant.Chem.. 95. 512-520 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] M.Nakano, S.Yamada, M.Takahata, K.Yamaguchi: "Density analysis of intermolecular orbital-interaction effects on the second hyperpolarizabilities of p-p stacking dimers"J.Chem.Phys.. 107. 4157-4164 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] T.Onishi, D.Yamaki, K.Yamaguchi: "Theoretical studies on the electronic states of electron-doped copper oxides"Polyhedron. 22. 2191-2197 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] T.Taniguchi, S.Nakano, T.Kawakami, K.Yamaguchi: "Theoretical study on pure organomagnetic conductors"Polyhedron. 22. 2039-2043 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] R.Takeda, S.Yamanaka, K.Yamaguchi: "Approximate on-top pair density into one-body function for CAS-DFT"Int.J.Quant.Chem.. 96. 463-473 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] Y.Kitagawa, S.Nakano, T.Kawakami, K.Mashima, K.Yamaguchi: "Magnetic effective density functional studies on electronic states of Pt2Cr2(pyphos)4(CH3)4"Polyhedron. 22. 2019-2025 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] T.Kawakami, T.Taniguchi, S.Nakano, Y.Kitagawa, K.Yamaguchi: "Theoretical studies on magnetic interactions in many types of organic donor salts : BEDT-TTF, BETS, TMTTF and TMTSF"Polyhedron. 22. 2051-2065 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] S.Nakano, Y.Kitagawa, T.Kawakami, K.Yamaguchi: "Hybrid DFT study of electronic structure on quasi-one dimensional halogen-bridged binuclear metal complexes (MMX)n"Polyhedron. 22. 2027-2038 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] M.Shoji, T.Taniguchi, T.Kawakami, K.Yamaguchi: "Hybrid density functional theory studies on stable carbenes"Polyhedron. 22. 2067-2076 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] K.Yamaguchi, T.Kawakami, T.Taniguchi, S.Nalano, Y.Kitgawa, H.Nagao, T.Osaku: "Theoretical studies of molecule-based magnetic conductors"Polyhedron. 22. 2077-2090 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] S.Yamanaka, R.Takeda, K.Yamaguchi: "Density functional study of tetrahedral manganese clusters"Polyhedron. 22. 2013-2017 (2003)

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  • [Publications] Y.Yoshioka, M.Usami, M.Watanabe, K.Yamaguchi: "Thermal reactions of 3-Furyl Fulgide and 3-Thienyl Fulgide. Ab initio molecular orbital and CASSCF studies"J.Mol.Structure(Theochem). 613. 167-178 (2003)

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  • [Publications] M.Takahata, M.Nakano, K.Yamaguchi: "Theoretical study on the structural depency of the exciton migration of a dendritic molecular aggregate"Synthetic Metals. 137. 875-876 (2003)

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  • [Publications] T.Kawakami, T.Taniguchi, S.Nakano, Y.Kitagawa, K.Yamaguchi: "Theoretical analysis of magnetic parameters between donors in BEDT-TTF, BETS, TMTTF and TMTSF crystals"Synthetic Metals. 137. 1259-1260 (2003)

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  • [Publications] S.Yamada, K.Yamaguchi, K.Ohta: "Theoretical study on second hyperpolarizability of pyridinium cation-chrolide anion pair : Structure-NLO-correlation of the ion pair"Synthetic Metals. 137. 1419-1420 (2003)

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  • [Publications] S.Nakano, Y.Kitagawa, T.Kawakami, K.Yamaguchi: "Theoretical studies on electronic states of Rh-C60"Synthetic Metals. 135-136. 779-780 (2003)

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  • [Publications] T.Matsumoto, Y.Kamada, T.Sugimoto, T.Tada, H.Nakazumi, T.Kawakami, K.Yamaguchi: "Synthesis, Crystal Structure and Magnetic Properties of Dimethylthiotetrathiafulvalenoquinone-1,3-dithiolemethide/CuBr42- salt Incorporating Neutral Copper Bromide Arrays"Synthetic Metals. 135-136. 575-576 (2003)

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  • [Publications] T.Kawakami, Y.Kitagawa, T.Taniguchi, S.Nakano, R.Takeda, K.Yamaguchi: "Theoretical determination of all the effective parameters in the BETS related crystals by HF and DFT methods"Synthetic Metals. 133-134. 565-567 (2003)

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  • [Publications] R.Takeda, Y.Takano, Y.Kitagawa, T.Kawakami, Y.Yamashita, F.Matsuoka, K.Yamaguchi: "Theoretical studies on contributions of SOMO-SOMO and other couplings to the magnetic interaction in radical clusters"Synthetic Metals. 133-134. 593-595 (2003)

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  • [Publications] Y.Yamashita, T.Kawakami, Y.Kitagawa, T.Taniguchi, S.Nalano, R.Takeda, K.Yamaguchi: "Theoretical studies on effective parameters for ionic radical clusters : possibility of organic magnetic metals"Synthetic Metals. 133-134. 589-591 (2003)

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  • [Publications] T.Taniguchi, T.Kawakami, K.Yamaguchi: "Theoretical studies of intra- and inter-molecular magnetic interaction of organic polyradicals with S=3/2 and 2 spin sites"Synthetic Metals. 133-134. 585-587 (2003)

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  • [Publications] R.Takeda, S.Yamanaka, K.Yamaguchi: "Fractional occupation numbers and spin density functional calculations of degenerate system"Int.J.Quant.Chem.. 93. 317-323 (2003)

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  • [Publications] S.Yamanaka, Y.Ohsaku, D.Yamaki, K.Yamaguchi: "Generalized spin density functional study of radical reactions"Int.J.Quant.Chem.. 91. 376-383 (2003)

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  • [Publications] M.Nakano, K.Yamaguchi: "Quantum-phase dynamics of an atomic/molecular system interacting with a two-mode squeezed vacuum field : coexistence of quantum and thermal features"Chem.Phys.. 286. 257-266 (2003)

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  • [Publications] K.Yamaguchi, D.Yamaki, Y.Kitagawa, M.Takahata, T.Kawakami, T.Ohsaku, H.Nagao: "N-band Hubbard Models II ; Cooperative mechanisms of electron-phonon, electron correlation and many-band effects toward high-Tc superconductors"Int.J.Quant.Chem.. 92. 47-70 (2003)

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  • [Publications] H.Isobe, Y.Takano, Y.Kitagawa, T.Kawakami, S.Yamanaka, K.Yamaguchi, K.N.Houk: "Systematic comarisons between broken-symmetry and symmetry-adapted approaches to transition states by chemical indices : A case study of the Diels-Alder Reactions"Phys.Chem.A. 107. 682-694 (2003)

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  • [Publications] Y.Yoshioka, H.Kawai, T.Kato, K.Yamaguchi, I.Saito: "Ab Initio Molecular Orbital Study on Cu(I)-Mediated G-Selectivity of GGG Triplet toward One-Electron Oxidation"J.Am.Chem.Soc.. 125. 1968-1974 (2003)

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  • [Publications] S.Yamada, K.Yamaguchi, K.Kamada, K.Ohta: "Ab initio study for static hyperpolarizabilities of several donor-p-acceptor molecules"Mol.Phys.. 101. 301-311 (2003)

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  • [Publications] H.Nagao, S.P.Kruchinin, K.Yamaguchi: "Volume 241 Chapter 6 in Horizons in World Physics (J.K.Srivastava, S.M.Rao)"Models and Methods of High-Tc Superconductivity-some Frontal Aspects-. 18(34-51) (2003)

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  • [Publications] S.Yamada, K Yamaguchi et al.: "Theoretical study on second hyperpolarizability for cationic pyridine derivative"Mol. Phys.. 100. 1839-1846 (2002)

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  • [Publications] Y.Kitagawa, K.Yamaguchi et al.: "Instability of a system and its estimation in terms of the hybrid density functional (MEDF) approach"Mol. Phys.. 100. 1829-1839 (2002)

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  • [Publications] H.Isobe, K.Yamaguchi et al.: "Extended Hartree-Fock (EHF) theory of chemical reactions VI. Hybrid DFT and post Hartree-Fock approaches for concerted and nonconcertedtransition structures of the Dield-Alder reaction"Mol. Phys.. 100. 717-727 (2002)

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  • [Publications] T.Kawakami, K.Yamaguchi et al.: "Theoretical investigation of magnetic parameters in two dimensional shects of pure organic BEDT-TTF and BETS molecules by using ad initio MO and DFT methods"Mol. Phys.. 100. 2641-2652 (2002)

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  • [Publications] K.Yamaguchi et al.: "Spin-mediated superconductivity in cuprates, organic conductors and π-d coniugated systems"Coord. Chem. Rev.. 226. 235-249 (2002)

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  • [Publications] Y.Takano, K.Yamaguchi et al.: "Hybrid DFT studies on the magnetic interaction and weak covalent bonding for phenalenyl radical dimer pair"J. Am. Chem. Soc.. 124. 11122-11130 (2002)

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  • [Publications] M.Nakano, K.Yamaguchi et al.: "Density analysis of imaginary part of y related to two-photon absorption"Chem. Phys. Lett.. 356. 462-468 (2002)

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  • [Publications] M.Nakano, K.Yamaguchi: "Qantum-phase dynamics of dimer systems interacting with a two-mode squeezed coherent field"J. Chem. Phys.. 117. 10069-10081 (2002)

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  • [Publications] H.Fujita K.Yamaguchi et al.: "A new strategy of enhancing two-photon absorption in conjugated molecules Introduction of charged defects"Chem. Phys. Lett.. 358. 435-441 (2002)

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  • [Publications] Y.Takano, K.Yamaguchi et al.: "Effective exchange integrals and chemical indices for a phenalenyl radical dimeric pair"Chem. Phys. Lett.. 358. 17-23 (2002)

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  • [Publications] M.Nakano, K.Yamaguchi et al.: "Theoretical study on second hyperpolarizabilitics of phenylacetylene dendrimer ; Toward an understanding of structure property relaroiu in NLO respoces of fractal antena dendrimers"J. Am. Chem. Soc.. 124. 9648-9655 (2002)

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  • [Publications] Y.Takano, K.Yamaguchi et al.: "Theoretical studies of magnetic interactions in Mn(II)(hfac)2{di-(4-pyridyl)phenylcarbene} and Cu(II)(hfac)2{di-(4-pyridyl)phenylcarbene}"J. Am. Chem. Soc.. 124. 450-461 (2002)

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  • [Publications] A.nakamura, N.Ueyama, K.Yamaguchi: "Structures, Reactions and functions of d-d and d-π Conjugated Systems"KODANSHA. 351 (2002)

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  • [Publications] 大川尚士, 伊藤翼編: "集積型金属錯体の科学-物質機能の多様性を求めて-"化学同人. 273 (2002)

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

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