個人情報

受賞
１） International Conference of Computational Methods in Science and Engineering(ICCSSE) 賞 （２００６年）
２） 日本化学会学会賞 （２００７年）
３）European Society of Computational Methods in Science and Engineering(ESCMSE) 欧州学会賞 （２００８年）

研究費
１）（科研）基盤研究（B） 平成１８年度—平成２０年度
２）（科研）基盤研究（C） 平成２１年度−平成２３年度

職歴１） 大阪大学極限量子科学研究センター
特任教授 平成１９年度—２０年度
２） 大阪大学ナノマテリアルデザイン教育研究センター
招聘教授 平成２１年度

その他
１）新学術領域研究「配位プログラム」評価委員

研究成果

本研究は電子間反発相互作用が強く、その効果が無視できない多電子系（強相関電子系）の量子化学基礎理論の開発から始めて、化学反応、分子物性、生体分子システムへと
その理論展開を実行したものである。 研究対象の多様性にもかかわらず、研究内容は強相関電子系、対称性の破れ、３つの自由度（軌道、スピン、電荷）などのキーワードにより相互に深く関連した内容になっている。このことは１９７０年代に開発した基礎理論が幸運にも適用領域が広範であったことと関連分野の実験が爆発的に発展したを反映している。以下に各分野の研究成果の概要について述べる。

I) 量子化学基礎理論
電子間相互作用の強い多電子系（強相関電子系）の電子状態理論および化学結合理論を構築した。 特に今日「対称性の破れ」（Broken-Symmetry (BS)）の方法と総称される基礎理論を開発し、その根源にある静的電子相関およびスピン相関の重要性を解明した。 また、BS 解の共鳴を 考 慮す る こ と に より 分子 軌 道 理論 （ Molecular Orbital (MO) Theory ） と 原 子 価 結合 理論(Valence Bond (VB) Theory) の統合にも成功した（原著論文 12,13,45、英文総説 3,13,20）。さらに、BS 解の自然軌道解析を行い、その占有数に基づき静的電子相関に対応する活性軌道空間（CAS）を選択し、残りの動的電子相関を配置間相互作用（CI）, 多体摂動論（PT）, 結合クラスター（CC）法で求める道筋を開拓した。これらの基礎理論の信頼性、有効性、その他を以下に述べる各分野の現象、例えば磁気的相互作用(J)の理論計算など、に適用し数多くの実験結果と比較することにより実証した（原著論文 46,51）。

II) 反応量子化学
電子間反発相互作用が強く電子が局在化し局在スピンが出現する系に適用可能なスピンハミ
ルトニアン（ハイゼンベルグ）モデルを用いてラジカル反応の磁性群論的選択則を導出した（原著
論文 10,14,33）。化学反応機構を独立粒子モデルに立脚して理論的に把握するための概念として「対称性の破れ」(BS)を導入し、「対称性の保存」の概念と組み合わせることにより、協奏反応、
双極イオン反応、ビラジカル反応およびイオンラジカル反応を統一的に解析可能な反応理論を構築した。 また、BS MO 計算により得られる電荷およびスピン密度分布と上記反応の分類は１：１に対応することを示した。特に酸素化反応に同理論を展開し、基質特異性、反応場の変化などにより反応系の軌道、スピン、電荷の自由度が如何に転換しうるかを解明し、上記反応機構の動的変換過程を明らかにし、外場による反応制御の可能性を実験家と共同で検討した（原著論文
6,7,8,英文総説 1,2,4）。

III) 物性量子化学
分子をボトムアップ的に集積化して分子集合系（メゾスコピック系）や分子固体（無限系）を形成した場合の物性発現の可能性や理論的解析を実行する量子化学分野を,１９８０以降の物性化学の膨大な実験結果の集積を背景に,「物性量子化学」という新学問領域として体系化した。特に、強相関電子系の特徴であるスピンを持つ分子間の磁気的相互作用の理論計算から始めて、超常磁性、分子磁性体（長距離秩序）の形成による磁性発現の機構を量子力学と統計力学を連結する多階層連結計算手法により解析した。また、スピン相関やスピンフラストレーションの強い系の量子化学計算に基づき銅酸化物と等電子的物質系の分子設計を行い分子磁性金属、有機近藤系、スピン揺らぎ高温超伝導体の分子設計にも展開した。さらに、強相関電子系の励起状態（光）物性、特に非線形光学現象や励起子の動的挙動の理論的解析を実行した。なお、スピンおよび擬スピンモデルを構築し、磁性、超伝導、量子光学、原子光学分野を統一的に把握し、等価変換的視点より新規物質の分子設計を実行した（原著論文 70,90,99,105,110,英文総説 5-12,英
文本１、日本語本２、日本語総説 25-27,29）。

Quantum and Statistical Simulations of MoleculeBased Materials
Broken-Symmetry (BS)Resonating BS(RBS)（量子化学）

Model Hamiltonians involving effective parameters(t, U, J, D, E, d, a, b, g, …) determined by ab initio BS（有効モデル）Quantum Dynamics
Simulation（動的物性、緩和項）

説明図 1IV) 生体機能量子化学

Quantum Statistical
Thermodynamics Simulation（物性量子化学）

物性量子化学の基礎理論（分配関数）

生体内酸化還元酵素系では、強相関電子系の典型例と見なされるマンガン多核錯体や鉄—イ
オウ多核錯体が活性中心を形成している場合が多い。従って、これらの酵素系は強相関電子系
を蛋白場により閉じ込めて(confinement)その機能発現を制御している複合分子システムと見なすことが可能である。この視点より分子システムの動作機構の解明を目指してまず構成部品である
上記クラスターの電子構造と化学結合様式を解明し、その特性が水素結合などの蛋白場によりどのように変動しうるかを解明した。例えば、基底三重項状態にある酸素分子が、生体内酸素化反応過程において基質との電子移動とスピン軌道相互作用を媒介にして一重項に変換される機構を解明した。其の次のステップとして構成部品間の相互作用を考慮し分子システムとしての動作機構を QM/MM/MD 法により解明する研究を現在進めている（原著論文 63,65,79,94,97102,英文
総説 2,4）。これらの研究を最終的には「生体機能量子化学」として集大成することを本研究所での研究目標にしている。

本研究で開発した基礎理論の適用領域を纏めると図２のようになる。

Quantum chemistry of strongly
correlated electron systems
Mathematics
BiologySpin-glass hamiltonianMemory hamiltonian
Spin Hamiltonian models
Hubbard modelMn oxideIron-sulfur clusterhemerythrin
P-450molecular magnet
radical reactions bymagnetic metal
active oxygen andmagnetic superconductor oxyradicals
photo-induced magnet
photochemical reaction
magneto optics
electron transfer biradical

Physics
説明図２

Chemistry
強相関電子系の適用領域

Publication List of Professor
Kizashi Yamaguchi(2015, 1, 18)

Graduate School of Science, Osaka
University, Toyonaka, Osaka, Japantel +81-6-6850-5405
fax +81-6-6850-5550
e-mail yama@chem.sci.osaka-u.ac.jp

1

I. Publication of Books(1) "Organometallic Conjugation" in Springer Series in Chemical Physics 73,
A. Nakamura, N. Ueyama and K. Yamaguchi, Eds., (Kodansha Springer, 2002) Total page 351.
II. Reviews(24) Large-scale QM/MM calculations of hydrogen bonding networks for proton transfer and water
inlet channels for water oxidation-theoretical system models of the oxygen-evolving complex ofphotosystem II, M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J. –R.
Shen, T. Nakajima, K. Yamaguchi, Adv. Quant. Chem. (2015) vol 70, p1-p89(23) Electronic and spin structures of the CaMn4O5(H2O)4 cluster in OEC of PSII refined to 1.9 A
X-ray resolution, S. Yamanaka, K. Kanda, T. Saito, Y. Umena, K. Kawakami, J. –R. Shen, N.
Kamiya, M. Okumura, H. Nakamura, K. Yamaguchi, Adv. Quant. Chem. (2012) vol 64,
p121-187.
(22) Chemical indices of the Biomimetic Models of Oxyhemocyanin and Oxytyrosinase, Y. Takano,
K. Yamaguchi, H. Nakamura, Biomimetic Based Applications, (A. George, Ed, In Teck 2011)
Chaper 8 (p183-p200).
(21) Instability in Chemical Bonds: UNO CASCC, Resonating UCC and Approximately Projected UCC
Methods to Quasi-degenerated Electronic Systems, S. Yamanaka, S. Nishihara, K. Nakata, Y.
Yonezawa, Y. Kitagawa, T. Kawakami, M. Okumura, T. Takada, H. Nakamura and K. Yamaguchi, (J.
Paldus et al, Eds, Coupled-Cluster Theory, 2010).
(20) Instability in Chemical Bonds from Broken-symmetry Single-rference to Symmetry-adapted
Miltireference Approaches to Strongly Correlated Electron Systems, K. Yamaguchi, S. Yamanaka,
H. Isobe, T. Kawakami, Y. Kitagawa, R. Takeda, T. Saito, M. Nishihara, M. Okumura, CP1108(American Institute Physics (AIP), vol 1, p20-29 (2009).
(19) Theoretical studies of intermolecular parameters in b-Me4P[Pd(dmit)2]2 crystal and its spin
flustration, T. Kawakami, M. Shoji, T. Taniguchi, Y. Nishimura, M. Takenaka, K. Kitagawa, S.
Yamanaka, M. Okumura and K. Yamaguchi, In Multifunctional Conducting Molecular Materials,
G. Saito et al. Eds, RSC Publishing, UK, pp.101-104 (2007).
(18) The nature of effective exchange interactions, K. Yamaguchi, S. Yamanaka and Y. Kitagawa, In
Carbon Magnet, F. Palacio et al, Eds, Elsevier, pp. 201-228 (2006).
(17) First Principle Calculations of Effective Exchange Integrals for Copper Oxides and Isoelectronic
Species, K. Yamaguchi, Y. Kitagawa, S. Yamanaka, D. Yamaki, T. Kawakami, M. Okumura, H.
Nagao and S. K. Kruchinin, in NATO Series (K. Scharnburg Ed. Elsevier, 2006).
(16) Recent development of multireference density functional theory, S. Yamanaka and K. Yamaguchi,
Chem. Lett., 35, 242-247 (2006).
(15) The nature of effective exchange interactions, K. Yamaguchi, S. Yamanaka and Y. Kitagawa, F.
Palacio et al Eds., Carbon Magnet, Elsevier, pp201-228 (2006).
(14) Theoretical study on the second-hyperpolarizabilities of open-shell -conjugated systems with andwithout charged defect, M. Nakano, B. Champagne, E. Botek,R. Kishi, T. Nitta and K. Yamaguchi,in Advances in Science and technoloy 42, " Computational Modeling and Simulation of Materials
III" Part A, P. Vincenzini and A. Lami Eds., pp863-870 (2004).
(13) Ab initio Extended density Functional Theory for Strongly Correlated Electron Systems:
Fundamental Aspects of the Broken-Symmetry Apprach and Possible Applications for MolecularMaterial Design, S. Yamanaka and K. Yamaguchi, Bull. Chem. Soc. Jpn., 77, pp1269-1286 (2003).
(12) Polarizabilities and hyperpolarizabilities of dendric systems, M. Nakano and K. Yamaguchi, in "Advances in Multiphoton Processes and Spectroscopy" vol 15, 3-146 (2003).
(11) Theoretical Models for Molecular Magnetism and Molecular Spinics, K. Yamaguchi, T. Kawakami,
D. Yamaki and Y. Yoshioka, in "Molecular Magnetism" (Edited by K. Itoh et al, Kodansha andGordon and Breach, 2000) p9-p48.
(10) Theoretical Models for Molecular Spinics and the Possibility of Spin-mediated Superconductivity
in Hyper-structural p-d, -d and -R Systems, K. Yamaguchi,in " Hyper-Structured Molecules
I,Chemistry and Physics and Appications" (H. Sasabe Ed., Gordon and Beach Science Pub., Japan ,
2

(9)
(8)
(7)
(6)

(5)
(4)
(3)
(2)
(1)

1999) p75-99.
MO-Theoretical Elucidation of Spin Alignments in Organic Magnetic Crystals, K. Yamaguchi, T.
Kawakami, A. Oda and Y. Yoshioka, in "Magnetic Properties of Organic Materials" (Edited by P. M.
Lahti, MarcelDekker, New York, 1999) p403-425.
Electrons in specific molecular systems, K. Yamaguchi, in Functional Matrials From Molecules to
Molecular Systems (S. Nagakura Ed. Springer, Tokyo, 1998) p67-91.
Analysis of nonlinear optical processes for molecular systems, M. Nakano and K. Yamaguchi in "Trends in Chemical Physics" vol 5, p87-237 (1997).
Theoretical Approaches to Molecular Magnetism. T. Kawakami, S. Yamanaka, D. Yamaki, W. Mori,
and K. Yamaguchi, " MOLECULE-BASED MAGNETIC MATERIALS Theory,Techniques, andApplications ", (Edited by Mark M. Turnbull,Toyonari Sugimoto,and Laurence K.Thompson) ACS
Symposium Series 644, Chapter 3 p30-43 (1997).
Opportunities for New Physics in Molecular Magnestism, in Molecular Magnetism: From
Molecular Assemblies to the Devices (E. Coronado et al. Eds., Kluwer Academic Publishers,
Netherland, 1996) D. Gatteschi and K. Yamaguchi, p561-570.
Theoretical and general aspects of organic peroxides K. Yamaguchi, K. Takada, Y. Otsuji and K.
Mizuno, p1-p100 in"Organic Peroxides " (Ed. W. Ando, John Wiley & Sons, Ltd) (l992).
Instability in Chemical Bonds , K. Yamaguchi, in Self-Consistent Field, Theory and Applications (R.
Carbo and M. Klobukowski, Eds., Elsevier, 1990).p727-p823.
Theoretical Calculations of Signlet Oxygen Reactions K. Yamaguchi in Singlet Oxygen Vol. III,
(Chapter) 2, p 119-p250, A. A. Frimer Ed. CRC Press, Boca Rayton, Florida, 1985).
Theory of 1,3-Dipolar Cycloadditions K. N. Houk and K. Yamaguchi, (Chapter 13), p 407-p448 inl,3- Dipolar Reactions ( Padwa Ed. John Wiely & Sons, 1984).

3

III. Original papers
682 Theoretical Studies of the Damage Free S1 Structure of the CaMn4O5 Cluster in Oxygen Evolving
Complex of Photosystem II Revealed by the X-ray Free Electron Laser, M. Shoji, H. Isobe,
S. Yamanaka, M. Suga, F. Akita, J. -R. Shen , K. Yamaguchi, Chem. Phys. Lett. in press.
681 Theoretical modeling of biomolecular systems I. Large-scale QM/MM calculations ofhydrogen-bonding networks of the oxygen evolving complex of photosystem II,
M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, T.
Nakajima, K. Yamaguchi, Mol. Phys. 2014, DOI:10.1080/00268976.2014.960021.
680 Theoretical study of magnetism of manganese clusters, S. Yamanaka, Y. Mitsuta, T. Kawakami,
Y. Kitagawa, H. Nakamura, M. Okumura, K. Yamaguchi, Journal of Physics: Conference Series,
2014, in press
679 Theoretical study of electronic properties of phenalenyl radical and zethrene diradical species:
Possibility of triplet oxygen adsorption onto graphene surface, K. Kinoshita, T. Kawakami,
S. Yoshimura, T. Saito, Y. Kitagawa, S. Yamanaka, M. Okumura, K.Yamaguchi,
Bull. Chem. Soc. Japan, 2014, doi:10.1246/bcsj.20140232.
678 Water oxidation chemistry of a synthetic dinuclear ruthenium complex containing redox-active
ligands, H. Isobe, K. Tanaka, J.-R. Shen, K. Yamaguchi, Inorg. Chem. 2014, 53, 3973-3984
677 Theoretical Investigation on Nearsightedness of Finite Model and Molecular Systems Based on
Linear Response Function Analysis, Y. Mitsuta, S. Yamanaka, K. Yamaguchi, M. Okumura andH. Nakamura, Molecules, 2014, 19, 13358-13373.
676 An efficient initial guess formation of broken-symmetry solutions by using localized naturalorbitals, M. Shoji, Y. Yoshioka, K. Yamaguchi, Chem. Phys. Lett. 2014, 608, 50-54.
675 Generalized Approximate Spin Projection Calculations of Effective Exchange Integrals of theCaMn4O5 cluster in the S1 and S3 states of oxygen evolving complex of photosystem II,
H. Isobe, M. Shoji, S. Yamanaka, H. Mino, Y. Umena, K. Kawakami, N. Kamiya, J. –R. Shen,
K. Yamaguchi, Phys. Chem. Chem. Phys. 2014,16, 11911-11923.
674 Theory of chemical bonds in Metalloenzymes XIX. Labile manganese oxygen bonds of theCaMn4O5 cluster in oxygen evolving complex of photosystem II, K. Yamaguchi, S. Yamanaka,
M. Shoji, H. Isobe, Y. Kitagawa, T. Kawakami, S. Yamada, M. Okumura, Mol. Phys., 2014, 112,
485-507.
673 Theoretical insight into hydrogen-bonding networks and proton wire for the CaMn4O5 clusterof photosystem II. Elongation of Mn-Mn distances with hydrogen bonds, M. Shoji, H. Isobe,
S. Yamanaka,Y. Umena, K. Kawakami, N. Kamiya, J. –R. Shen and K. Yamaguchi, Catal. Sci.
Technol. 2013, 3, 1831-1848.
672 Theoretical studies of electronic structures, magnetic properties and electron conductivities on
one-dimensional Nin (n=3,5,7) complexes, Y. Kitagawa, T. Matsui, Y. Nakanishi, Y. Shigeta,
T. Kawakami, M. Okumura, K. Yamaguchi, Dalton Trans. 2013, 42, 16200-16208.
671 DFT calculations of effective exchange integrals at the complete basis set limit on
oxo-vanadium ring complex, Y. Kitagawa, T. Matsui, N. Yasuda, H. Hatake, T. Kawakami,
S. Yamanaka, M. Nihei, M. Okumura, H. Oshio, K. Yamaguchi, Polyheron, 2013, 66, 97-101.
670 Theory of chemical bonds in metalloenzymes XVIII. Importance of mixed-valence configurationsfor Mn5O5, CaMn4O5 and Ca2Mn3O5 clusters revealed by UB3LYP computations. A
bio-inspired strstegy for artificial photosynthesis,
K. Yamaguchi, Y. Kitagawa, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura, Polyhedron,
2013, 57, 138-149.
669 Theory of chemical bonds in metalloenzymes XVI. Oxygen activation by high-valenttransition metal ions in native and artificial systems, K. Yamaguchi, M. Shoji, H. Isobe,
Y. Kitagawa, S. Yamada, T. Kawakami, S. Yamanaka, M. Okumura, Polyhedron, 2013,
66, 228-244.
668 Ab initio DFT study of magneto-structural correlations of dinuclear mixed-valence Mncomplexes, S. Yamanaka, K. Komi, K. Ueda, Y. Kitagawa, T. Kawakami, M. Okumura, H.
Nakamura, K. Yamaguchi, J. Phys. Conf. Ser. 2013, 428, 012035(7pages)
667 Eectronic structure of the CaMn4O5 cluster in the PSII system refined to the 1.9 A X-ray
resolution. Possible mechanisms of photosynthetic splitting, S. Yamanaka, K. Kanda, H. Isobe,
4

666

665

664
663
662

661
660

659
658

657
656

655

654

653

K. Nakata, Y. Umeya, K. Kawakami, J. –R. Shen, N. Kamiya, M. Okumura, T. Takada, H.
Nakamura, K. Yamaguchi, Proceeding of the 15 th International Congress on Photosynthesis,
2013, P250-p254.
The nature of chemical bonds of the CaMn4O5 cluster in oxygen evolving complex of
Photosystem II. Jahn-Teller distortion and its suppression by Ca doping in cubane structures,
K. Yamaguchi, S. Yamanaka, H. Isobe, T. Saito, K. Kanda, Y. Umena, K. Kawakami, J. -R. Shen,
N. Kamiya, M. Okumura, H. Nakamura, M. Shoji, Y. Yoshioka, Int. J. Quant. Chem.
DOI:10.1102/qua.24280. Int. J. Quant. Chem. 2013, 113, 453-473.
Full geometry optimizations of the mixed-valence CaMn4O5X(H2O)4 (X=OH or O) cluster in
OEC of PSII. Degree of symmetry breaking of the labile Mn-X-Mn bond revealed by several
hybrid DFT alculations, K. Yamaguchi, S. Yamanaka, T. Saito, K. Kanda, H. Isobe, M. Shoji,
Y. Umena, K. Kawakami, J. –R. Shen, N. Kamiya, M. Okumura, Int. J. Quant. Chem.
DOI:10.1102/qua.24117. Int. J. Quant. Chem. 2013, 113, 525-541.
Theoretical studies of electrostatic effect of protein environment on electronic structures andchemical indices of the active site of oxygenated and deoxygenated hemerythrin, Y. Takano, K.
Yamaguchi, H. Nakamura, DOI:10.1102/qua.24107. Int. J. Quant. Chem. 2013, 113, 497-503.
Linear response function approach for the boundary problem of QM/MM methods, K. Ueda, S.
Yamanaka, K. Nakata, M. Ehara, M. Okumura, K. Yamaguchi, H. Nakamura, Int. J. Quant. Chem.
2013, 113, 321-343.
Combination of approximate spin-projection and spin-restricted calculation based on ONIOM
method for geometry optimization of large biradical systems, Y. Kitagawa, N. Yasuda, H. Hatake,T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi,
Int. J. Quant. Chem. 2013, 113, 290-295.
Role of perferryl-oxo oxidant in alkane hydroxylation catalyzed by Cytochrome P450: A Hybrid
density functional study, H. Isobe, K. Yamaguchi, M. Okumura, J. Shimada, J. Phys. Chem. 2012,
J. Phys. Chem. 4713-4730.
Theoretical Illumination of Water-inserted Structures of the CaMn4O5 Cluster in the S2 and S3States of OEC of PS II Full Geometry Optimizations by UB3LYP, H. Isobe, M. Shoji,
S.Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, K. Yamaguchi, JCS Dalton
Transaction, DOI:10.1039.c2dt31420g, 2012, 41, 13727-13740.
Similarities of Artificial Photosystems by Ruthenium Oxo Complexes and Native Water Splitting
Systems, Koji Tanaka , Hiroshi Isobe, Shusuke Yamanaka, Kizashi Yamaguchi, Proc. Natl.
Acad. Sci. DOI:1073/pnas.1120705109. 2012,109, 15600-15605.
Spin Hamiltonian Models for Artificial and Native Water Splitting Systems Revealed by Hybrid
DFT Calculations. Oxygen Activation by High-Valent Mn and Ru Ions, K. Yamaguchi, H. Isobe,
K. Tanaka, S. Yamanaka, N. Ueyama, Int. J. Quant. Chem. DOI:10.1102/qua.24270, Int. J. Quant.
Chem. 2012, 112, 3849-3866.
Effectiviness of optimized geometry for CaMn4O5 cluster at 1.9 A resolved OEC and proposal
for oxidation mechanism from S0-S3 states, T. Ichino, K. Yamaguchi, Y. Yoshioka, Chem. Lett.
2012, 18-20.
Structure and reactivity of the mixed-valence CaMn4O5(H2O)4 and CaMn4O4(OH)(H2O)4clusters at oxygen evolution complex of photosystem II. Hybrid DFT (UB3LYP and
UBHandHLYP) calculations, T. Saito, K. Kanda, H. Isobe, Y. Umena, K. Kawakami, J. –R. Shen,
N. Kamiya, M. Okumura, K. Yamaguchi, Int. J. Quant. Chem. 2012, 112, 321-343.
Possible mechanisms of water splitting reaction based on proton and electron release pathways
revealed for CaMn4O5 cluster of PSII refined to 1.9 A X-ray resolution, T. Saito, S. Yamanaka,
K. Kanda, H. Isobe, Y. Takano, Y. Shigeta, Y. Umena, K. Kawakami, J. –R. Shen, N. Kamiya, M.
Okumura, M. Shoji, Y. Yoshioka, K. Yamaguchi, Int. J. Quant. Chem. 2012, 112, 253-276.
Theory of chemical bonds in metalloenzymes XVII. Symmetry breaking in manganese cluster
structures and possible mechanisms for the O-O bond formation of water splitting reaction foroxygen evolution, T. Saito, K. Kanda, M. Shoji, H. Isobe, S. Yamanaka, Y. Kitagawa, S. Yamada,T. Kawakami, M. Okumura, K. Yamaguchi, Int. J. Quant. Chem. 2012, 112, 121-135.
Theory of chemical bonds in metalloenzymes-Manganese oxysides clusters in the oxygen
evolving center-, K. Yamaguchi, M. Shoji, T. Saito, H. Isobe, S. Yamada, S. Nishihara, T.
5

652
651
650
649

648

647
646

645

644

643

642
641
640

639
638
637

Kawakami, Y. Kitagawa, S. Yamanaka, M. Okumura, AIP Conf. Proc. 2012, 1504, 63-79.
Vibrational frequency without spin contamination error-Approximately spin projected force
constant-Y. Kitagwa, T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, T. Kawakami, M. Okumura,
K. Yamaguchi, AIP Conf. Proc. 2012, 1504, 879-882.
Locality and nonlocality of electronic structures of molecular systems: toward QM/MM andQM/QM approaches, S. Yamanaka, Y. Yonezawa, K. Nakata, S. Nishihara, M. Okumura, T.
Takada, K. Yamaguchi, H. Nakamura, AIP Conf. Proc. 2012, 1504, 916-919.
Calculation of magnetic properties and spectroscopic parameters of manganese clusters withdensity functional theory, K. Kanda, S. Yamanaka, T. Saito, Y. Kitagawa, T. Kawakami, M.
Okumura, K. Yamaguchi, Progress in Theoretical Chemistry and Physics, 2012, 26, 449-460.
Approximate spin projection for geometry optimization of biradical systems: Case studies ofthrough-space and through-bond systems, N. Yasuda, Y. Kitagawa, H. Hatake, T. Saito, Y.
Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi, Progress in
Theoretical Chemistry and Physics, 2012, 26, 345-359.
Density functional study of manganese complexes: protonation effects on geometry andmagnetism, S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T. Kawakami, M. Ehara, M.
Okumura, H. Nakamura, K. Yamaguchi, Progress in Theoretical Chemistry and Physics, 2012, 26,
461-473.
Performance of the coupled cluster and DFT methods for through-space magnetic interactionsof nitroxide dimer, T. Saito, A. Ito, T. Watanabe, T. Kawakami, M. Okumura, K. Yamaguchi,
Chem. Phys. Lett. 2012, 542, 19-25.
Does B3LYP correctly describe magnetism of manganese complexes with various oxidation
numbers and various structural motifs?, S. Yamanaka, K. Kanda, T. Saito, Y. Kitagawa, T.
Kawakami, M. Ehara, M. Okumura, H. Nakamura, K. Yamaguchi, Chem. Phys. Lett. 2012,
519-520, 134-140.
Labile electronic and spin states of the CaMn4O5 cluster in the PSII system refined to the 1.9 A
X-ray resolution. UB3LYP computational results, K. Kanda, S. Yamanaka, T. Saito, Y. Umena,
K. Kawakami, J.-R. Shen, N. Kamiya, M. Okumura, H. Nakamura and K. Yamaguchi, Chem.
Phys. Lett. 2011, 506, 98-103.
Possible mechanisms for the O-O bond formation in oxygen evolution reaction at the
CaMn4O5(H2O)4 cluster of PSII refined to 1.9A X-ray resolution, S. Yamanaka, H. Isobe, K.
Kanda, T. Saito, Y. Umena, K. Kawakami, M. Okumura, H. Nakamura, K. Yamaguchi, Chem.
Phys. Lett. 2011, 511, 138-145.
Symmetry and broken symmetry in molecular orbital description of unstable molecules IV:
comparison between single- and multi-reference computational results for antiaromatic molecules,
T. Saito, S. Nishihara, S. Yamanaka, Y. Kitagawa,. T. Kawakami, S. Yamada, H. Isobe, K.
Yamaguchi, Theor. Chem. Acc. 2011, 130, 749-763.
Singlet-triplet energy gap for trimethylenemetahne, oxyallyl diradical, and related species: singleand multi-reference computational results, T. Saito, S. Nishihara, S. Yamanaka, Y. Kitagawa,. T.
Kawakami, S. Yamada, H. Isobe, K. Yamaguchi, Theor. Chem. Acc. 2011, 130, 739-748.
Unique structural and electronic features of perferryl-oxo oxidant in cytochrome P450, H. Isobe,
S.Yamanaka, M. Okumura, K. Yamaguchi, J. Shimada, J. Phys. Chem. 2011, B115,10730-10738.
Potential energy curve for ring-opening reactions: comparison between broken-symmetry andmulti-reference coupled cluster methods, T. Saito, N. Yasuda, Y. Kataoka, Y. Nakanishi,
Y. Kitagawa, Y. T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi, J. Phys. Chem. 2011,
A115, 5625-5631.
Electron conductivity in modified models of artificial metal DNA using green`s function-basedelastic scattering theory, Y. Nakanishi, T. Matsui, Y. Kitagawa, Y. Shigeta, T. Saito, Y. Kataoka,
T. Kawakami, M. Okumura, K. Yamaguchi, Bull. Chem. Soc. Jpn. 2011, 84, 366-375.
Theoretical study of intra- and inter-chain magnetic interactions in [Ni(chxn)2Br]Br2,
Y. Kitagawa, Y. Nakanishi, Y. Kataoka, T. Saito, N. Yasuda, T. Kawakami, S. Yamanaka, M.
Okumura, K. Yamaguchi, Polyhedron, 2011, 30, 3116-3120.
Ab initio study of magnetic interactions of manganese-oxide clusters, K. Kanda, S. Yamanaka, T.
Saito, T. Kawakami, Y. Kitagawa, M. Okumura, H. Nakamura, K. Yamaguchi, Polyhedron,
6

636
635
634
633
632

631

630

629
628
627

626

625

624

623
622

2011, 30, 3256-3261.
Theoretical study on singlet oxygen adsorption onto surface of graphene-like aromatichydrocarbon molecules, K. Kinoshita, T. Saito, A. Ito, T. Kawakami, Y. Kitagawa, S. Yamanaka,
K. Yamaguchi, Polyhedron, 2011, 30, 3249-3255.
Theoretical studies of host-guest interaction in the cavity of the nanoporous [Rh2bza4pyz] incrystal, T. Kawakami, K. Kinoshita, A. Ito, Y. Kataoka, Y. Kitagawa, S. Yamakana, K.
Yamaguchi, M. Okumura, Polyhedron, 2011, 30, 3292-3297.
Theoretical studies of d-d and d-pai-d magnetic interactions in (EDT-TTFVO)2FeBr4 crystals,
M. Takenaka, T. Kawakami, A. Ito, K. Kinoshita, Y. Kitagawa, S. Yamanaka, K. Yamaguchi,
M.Okumura, Polyhedron, 2011, 30, 3284-3291.
Broken-symmetry natural orbital (BSNO)-Mk-MRCC study on the exchange coupling in the
binuclear copper (II) compounds , T. Saito, N. Yasuda, S. Nishihara, S. Yamanaka, Y.
Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi, Chem. Phys. Lett. 2011, 505, 11-15.
Theoretical study fo absorption spectrum of dirhodium tetracarboxylate complex[Rh2(CH3COO)4(H2O)2] in aqueous solution revisited, Y. Kataoka, Y. Kitagawa, T. Saito, Y.
Nakanishi, K. Sato, Y. Miyazaki, T. Kawakami, M. Okumura, W. Mori, K. Yamaguchi,
Supermolecular Chem. 2011, 23, 329-336.
Modification of MOF catalysts by manipulation of counter-ions: experimental and theoreticalstudies of photochemical hydrogen production from water over microporous diruthenium (II,III)
coordination polymers, Y. Kataoka, Y. Miyazaki, K. Sato, T. Saito, Y. Nakanishi, Y. Kitagawa, T.
Kawakami, Y. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi, W. Mori, Supermolecular
Chem. 2011, 23, 287-296.
Theoretical studies on the electronic structure of the synthetic complex of soluble
methanemonooxygenase intermediate Q, T. Saito, T. Kataoka, Y. Nakanishi, Y. Kitagawa, T.
Kawakami, Y. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi, Supermolecular Chem.
2011, 23, 83-87.
Multireference Character of 1,3-Dipolar Cycloaddition of Ozone with Ethylene and Acrylonitrile,
T. Saito, S. Nishihara, Y. Kataoka, Y. Nakanishi, Y. Kitagawa, T. Kawakami, S. Yamanaka,
M. Okumura, K. Yamaguchi, J. Phys. Chem. 2010, A114, 12116-12123.
A broken-symmetry study on the antomerization of cyclobutadiene. Comparison with UNO- and
DNO-MRCC methods, T. Saito, S. Nishihara, Y. Kitagawa, T. Kawakami, S. Yamanaka,
M. Okumura, K. Yamaguchi, Chem. Phys. Lett. 2010, 498, 253-258.
Theoretical study on the electronic configurations and nature of chemical bonds of dirhodium
tetraacetato complexes [Rh2(CH3COO)4(L)2](L=H2O, Free): Broken symmetry approach,Y. Kataoka, Y. Kitagawa, T. Saito, Y. Nakanishi, T. Matsui, K. Sato, Y. Miyazaki, T. Kawakami,
M. Okumura, K. Yamaguchi, Bull. Chem. Soc. Jpn, 2010, 83, 1481-1488.
Reinvestigation of the reaction of ethylene and singlet oxygen by the approximate spin projection
method. Comparison with multireference coupled-cluster calculations, T. Saito, S. Nishihara, Y.
Kataoaka, Y. Nakanishi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi,
J. Phys. Chem. 2010, A114, 7967-7874.
Theoretical studies on the effect of orientation of ligands and spin contamination error on thechemical bonding in the FeO2 core in oxymuoglobin, T. Saito, Y. Kataoka, Y. Nakanishi,
T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi, J. Mol. Struct.
(THEOCHEM) 2010, 954, 98-104.
Sequence dependent proton-transfer reaction in stacked GC pair III: The influence of
proton-transfer to conductivity, Y. Nakanishi, T. Mutsui, Y. Shigeta, T. Saito, Y. Kataoka,
Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi, Int. J. Quant. Chem. 2010,
110, 2221-2230.
UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD Approaches to Diradical Systems, S.
Nishihara, S. Yamanaka, T. Saito, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi,
Int. J. Quant. Chem. 2010, 110, 3015-3026.
Development of Approximately Spin Projected Energy Derivatives for Biradical Systems,
Y. Kitagawa, T. Saito, Y. Nakanishi, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura, K.
Yamaguchi, Int. J. Quant. Chem. 2010, 110, 3053-3060.
7

621

620

619
618

617
616
615

614
613
612
611
610
609
608
607
606
605

Theory of Chemical Bonds in Metalloenzymes. XV. Local Singlet and Triplet Diradical
Mechanisms for Radical Coupling Reactions in the Oxygen Evolution Complex,
K. Yamaguchi, M. Shoji, T. Saito, H. Isobe, S. Nishihara, K. Koizumi, S. Yamada, T. Kawakami,
Y. Kitagawa, S. Yamanaka, M. Okumura, Int. J. Quant. Chem. 2010, 110, 3101-3128.
Theory of Chemical Bonds in Metalloenzymes. XIV. Correspondence between Magnetic
Coupling Mode and Radical Coupling Mechanism in Hydroxylations with Methane
Monooxygenase and Related Species, T. Saito, M. Shoji, H. Isobe, S. Yamanaka, Y. Kitagawa, S.
Yamada, T. Kawakami, M. Okumura, K. Yamaguchi, Int. J. Quant. Chem. 2010, 110, 2955-2981.
Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error isremoved?, T. Saito, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami,
M. Okumura, K. Yamaguchi, Chem. Phys. 2010, 368, 1-6.
MRCC, APUCC and APUBD calculations of didehydronated species:comparison among
calculated through-bond effective exchange integrals for diradicals, T. Saito, S. Nishihara,
S. Yamanaka, Y. Kitagawa, T. Kawakami, M. Okumura, K. Yamaguchi, Mol. Phys.
2010, 19, 2533-2541.
MkMRCC, APUCC and APUBD approaches to 1,n-didehydropolyene diradicals: the nature ofthrough-bond exchange interactions, S. Nishihara, T. Saito, S. Yamanaka, Y. Kitagawa, T.
Kawakami, M. Okumura, K. Yamaguchi, Mol. Phys. 2010, 19, 2559-2578.
Transition state optimization based on approximate spin-projected (AP) method, T. Saito, S.
Nishihara, Y. Kataoka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami, M. Okumura,
K. Yamaguchia, Chem. Phys. Lett. 2009, 483, 168-171.
Symmetry and broken-symmetry in molecular orbital descriptions of unstable molecules 3. The
nature of chemical bonds of spin frustrated systems, T. Kawakami, R. Takeda, S. Nishihara, T.
Saito, M. Shoji, S. Yamada, Y. Kitagawa, M. Okumura, K. Yamaguchi, J. Phys. Chem. 2009,
A113, 15281-15297.
Theoretical investigation of thermal decomposition of peroxidized coelenterazine with andwithout external perturbations, H. Isobe, S. Yamanaka, M. Okumura, K. Yamaguchi, J. Phys.
Chem. 2009, A113, 15171-15187.
Spin contamination error in optimized geometry of singlet carbene (1A1) by broken-symmetry
method, Y. Kitagawa, T. Saito, Y. Nakatani, Y. Kataoka, T. Matsui, T. Kawakami, M. Okumura,
K.Yamaguchi, J. Phys. Chem. 2009, A113, 15041-15046.
Resonating broken symmetry configuration interaction approach for double exchange magnetic
systems, S. Nishihara, S. Yamanaka, K. Kusakabe, K. Nakata, Y. Yonezawa, H. Nakamura,
K. Yamaguchi, J. Phys. Condens. Matter 2009, 21, 064227(5pages).
Electroconductive porous coordination polymer Cu[Cu(pdt)2] composed of donor and acceptor
building units, S. Takaishi, M. Hosoda, T. Kajiwara, H. Miyasaka, M. Yamashita, Y. Nakanishi,
Y. Kitagawa, K. Yamaguchi, A. Kobayashi, H. Kitagawa, Inorg. Chem. 2009, 48, 9048-9050.
DFT and BS HDFT studies of Cr-Cr sextuple bond from the view point of electron correlation
effects, Y. Kitagawa, Y. Nakanishi, T. Saito, T. Kawakami, M. Okumura, K. Yamaguchi,
Int. J. Quant. Chem. 2009, 109, 3315-3324.
DFT and BS HDFT studies of Cr-Cr sextuple bond from the view point of electron correlation
effects, Y. Kitagawa, Y. Nakanishi, T. Saito, T. Kawakami, M. Okumura, K. Yamaguchi,
Int. J. Quant. Chem. 2009, 109, 3315-3324.
Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper
proteins, T. Saito, Y. Katooka, Y. Nakanishi, T. Matsui, Y. Kitagawa, T. Kawakami,
M. Okumura, K. Yamaguchi, Int. J. Quant. Chem. 2009, 109, 3649-3658.
Aproximately spin-projected Hessian for broken symmetry method and stretching frequencies ofF2 and single O2, Y. Nakanishi, Y. Kitagawa, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, M.
Okumura, K. Yamaguchi, Int. J. Quant. Chem. 2009, 109, 3641-3648.
Estimation of effective exchange integral value of polyradical systems based on the bandcalculation, Y. Nakanishi, Y. Kitagawa, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, M.
Okumura, K. Yamaguchi, Int. J. Quant. Chem. 2009, 109, 3632-3640.
Theory of chemical bonds in metalloenzymes XIII: Singlet and triplet diradical mechanisms ofhydroxylations with iron-oxo species and P450 are revisited, K. Yamaguchi, S. Yamanaka,
8

604

603
602

601
600
599
598
597
596
595
594
593
592

591
590
589

588

H. Isobe, M. Shoji, T. Saito, Y. Kitagawa, M. Okumura, J. Shimada, Int. J. Quant. Chem. 2009,
109, 3723-3744.
Extended Hartree-Fock Theory of Chemical Reactions. IX. Diradical and perepoxide mechanisms
for oxygenations of ethylene with molecular oxygen and iron-oxo species are revisited,
K. Yamaguchi, S. Yamanaka, J. Shimada, H. Isobe, T. Saito, M. Shoji, Y. Kitagawa, M.
Okumura, Int. J. Quant. Chem. 2009, 109, 3745-3766.
sonating coupled-cluster CI approach to ion-radical systems: Comparison with the unrestricted
coupled-cluster approach, S. Yamanaka, S. Nishihara, K. Nakata, Y. Yonezawa, M. Okumura,T. Takada, H. Nakamura, K. Yamaguchi, , Int. J. Quant. Chem. 2009, 109, 3811-3818.
Theory of chemical bonds in metalloenzymes XII: Electronic and spin structures of metallo-oxo
and isoelectronic species and spin crossover phenomena in oxygenation reactions, K. Yamaguchi,
M. Shoji, H. Isobe, S. Yamanaka, J. Shimada, Y. Kitagawa, M. Okumura, Polyhedron 2009,28, 2044-2052.
A resonating broken-symmetry CI study of cationic states of phenalenyl dimeric compounds,
S. Nishihara, S. Yamanaka, K. Nakata, Y. Kitagawa, Y. Yonezawa, M. Okumura, H. Nakamura,T. Takada, K. Yamaguchi, Polyhedron, 2009, 28, 1628-1633.
Theoretical calculations of magnetic properties of the a-, b-, g- and d-phases of p-NPNN,
M. Okumura, Y. Nishimura, Y. Kitagawa, T. Kawakami, K. Yamaguchi, Polyhedron
2009, 28, 1768-1775.
Theoretical studies on magnetic interactions between Cu(II) ions in hydroxypyridone nucleobases,
Y. Nakanishi, Y. Kitagawa, Y. Shigeta, T. Saito, T. Matsui, H. Miyachi, T. Kawakami,
M. Okumura, K. Yamaguchi, Polyhedron , 2009, 28, 1714-1717.
Theoretical calculations of effective exchange integrals by spin projected and unprojected
broken-symmetry methods II: Cluster models of Jahn-Teller distorted K2CuF4 solid,
T. Ohnishi, K. Yamaguchi, Polyhedron 2009, 28, 1972-1976.
Quantum dynamic simulations for single molecular magnets using anisotropic spin models,T. Kawakami, H. Nitta, M. Takahata, M. Shoji, Y. Kitagawa, M. Nakano, M. Okumura,
K. Yamaguchi, Polyhedron , 2009, 28, 2092-2096.
Theoretical calculations of the pressure effect for the b-phase of p-NPNN, M. Okumura,
Y. Kitagawa, T. Kawakami, K. Yamaguchi, Polyhedron 2009, 28, 1898-1902.
Theoretical studies on magnetic interactions between Cu(II) ions in salen nucleobases,
Y. Nakanishi, Y. Kitagawa, Y. Shigeta, T. Saito, T. Matsui, H. Miyachi, T. Kawakami,
M. Okumura, K. Yamaguchi, Polyhedron , 2009, 28, 1945-1949.
Theoretical study of magnetic interaction between C60 anion radicals, Y. Kitagawa,Y. Nakanishi, T. Saito, K. Koizumi, S. Yamada, T. Kawakami, M. Okumura,
K. Yamaguchi, Polyhedron 2009, 28, 1750-1753.
Theoretical studies on electronic structures and magnetic interactions of K4[Pt2(POP)4X]“H2O (X=Cl, Br) Complexes, Y. Kitagawa, M. Ito, Y. Nakanishi, T. Saito, S. Yamada,T. Kawakami, M. Okumura, K. Yamaguchi, Polyhedron , 2009, 28, 1668-1671.
Hybrid-DFT study on electronic structures of the active site of sweet potato purple acidphosphatase-The origin of stronger antiferromagnetic coupling than other purple acidphosphatase-, K. Koizumi, K. Yamaguchi, H. Nakamura, Y. Takano, J. Phys. Chem.
2009, 113 A, 5099-5104.
BS DFT and BS HDFT studies of Cr-Cr sextuple bond from the viewpoint of electron correlation
effects, Y.Kitagawa, Y. Nakanishi, T. Saito, T. Kawakami, M. Okumura, K. Yamaguchi,
Int. J. Quant. Chem., 2008, 108, 2888-2895.
DFT study for the heterojunction effect in the precious metal clusters, M. Okumura, M. Kinoshita,
H. Yabushita, Y. Kitagwa, T. Kawakami, K. Yamaguchi ,Int. J. Quant. Chem., 2008, 108,2878-2885.
Resonating broken symmetry CI approach for ion-radical systems: comparison with UHF,hybrid-DFT and CASSCF-DFT, S. Nishihara, S. Yamanaka, T. Ukai, K. Nakata, K. Kusakabe,
Y. Yonezawa, H. Nakamura, T. Takada, K. Yamaguchi,Int. J. Quant. Chem.,
2008, 108, 2966-2977
Extended Hartree-Fock theory of chemical reactions. VIII. Hydroxylation reactions of chemial
9

587

586
585
584

583
582

581
580
579
578
577
576
575
574

573
572
571

reactions by P450, H. Isobe, S. Nishihara, M. Shoji, S. Yamanaka, J. Shimada, M. Hagiwara,
K. Yamaguchi, Int. J. Quant. Chem., 2008, 108, 2991-3009
N-bands Hubbard models IV. Cpmparisons of electron- or hole-doped quaternary oxypictides
LaOMPn superconductors with cuprates, K. Yamaguchi, S. Yamanaka, H. Isobe, M. Hagihara,
D. Yamaki, M. Nishihara, Y. Kitagawa, T. Kawakami, M. Okumura, ,Int. J. Quant. Chem.,
2008, 108, 3016-3041
Theory of chemical bonds in metalloenzymes XI. Full geometry optimization and vibration
analysis of porphyrin iron-oxo species, M. Shoji, H. Isobe, T. Saito, Y. Kitagawa, S. Yamanaka,
T. Kawakami, M. Okumura, K. Yamaguchi, ,Int. J. Quant. Chem., 2008, 108, 2950-2965
Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe-4S clusters,
Kitagawa, M. Shoji, T. Saito, Y. Nakanishi, K. Koizumi, T. Kawakami, M. Okumura,
K. Yamaguchi,Int. J. Quant. Chem.,108, 2881-2887 (2008).
Theoretical studies on the structure and effective exchange integral (Jab) of an active site inoxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt)
method, T. Saito, Y. Kitagawa, M. Shoji, Y. Nakanishi, M. Ito, T. Kawakami, M. Okumura,
K. Yamaguchi, Chem. Phys. Lett., 2008, 456, 76-79.
Theoretical investigation of the magnetic interactions of Ni9 complexes, M. Shoji, Y. Kitagawa, T.
Kawakami, S.Yamanaka, M. Okumura, K. Yamaguchi, J. Phys. Chem. A., 2008, 112, 4020-4028.
Theory of Chemical Bonds in Metalloenzymes. VII. Hybrid-Density Functional Theory Studies on
the Electronic Structures of P450, Mitsuo Shoji, Hiroshi Isobe, Toru Saito, Hirotaka Yabushita,
Kenichi Koizumi, Yasutaka Kitagawa, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka
Okumura, Masayuki, Hagiwara, and Kizashi Yamaguchi Int. J. Quant. Chem. 2008, 108, 631-650.
Theoretical Studies on Electronic Structures and Chemical Indices of the Active Site of
Oxygenated and Deoxygenated Hemerythrin, Yu Takano, Hiroshi Isobe, and Kizashi Yamaguchi,
Bull. Chem. Soc. Jpn. 2008, 81, 81-102.
Regulation Mechanism of Spin-Orbit Coupling in Charge-Transfer-Induced Luminescence of
Imidazopyrazinone Derivatives, Hiroshi Isobe, Syusuke Yamanaka, Seiki Kuramitsu, and Kizashi
Yamaguchi, J. Am. Chem. Soc. 2008, 130, 132-149.
Theory of chemical bonds in metallo-enzymes VI : Manganese-oxo bonds in the photosynthesis II
system, K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami,
M. Okumura, Polyhedron, 26, 2216-2224 (2007).
Theoretical studies of magnetic interaction of stable organic-radicals grafted on the Au slab cluster,M. Okumura, Y. Kitagwa, T. Kawakami and K. Yamaguchi, Polyhedron, 26, 2179-2182 (2007).
Theoretical studies of radical spin arrangements in the cavity of nanoporous complexes, T.
Kawakami, S. Takamizawa, M. Takenaka, Y. Nishimura, Y. Kitagawa, M. Okumura, W. Mori and K.
Yamaguchi, Polyhedron, 26, 2367-2374 (2007).
Theoretical studies on relation among structures, electronic structures and magnetic interactions in
MMX complexes, Y. Kitagawa, M. Shoji, K. Koizumi, T. Kawakami, M. Okumura and K.
Yamaguchi, Polyhedron, 26, 2154-2160 (2007).
Approximately spin-projected geometry optimization method and its application to di-chromium
systems, Y. Kitagawa, T. Saito, M. Ito, M. Shoji, K. Koizumi, S. Yamanaka, T. Kawakami, M.
Okumura, K. Yamaguchi, Chem. Phys. Lett., 442, 445-450 (2007).
Geometry optimization method based on approximate spin projection and its application to F2, CH2,CH2OO, and active site of urease, Y. Kitagawa, T. Saito, M. Ito, Y. Nakanishi, M. Shoji, K.
Koizumi, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi, Int. J. Quant. Chem., 107,3094-3102 (2007).
Theoretical calculations of the characteristics of precious metal clusters, M. Okumura, Y. Kitagawa,T. Kawakami, M. Haruta and K. Yamaguchi, AIP conference proceedings, 1046, 28-31 (2007).
Multi-reference density functional study of atomic and molecular magnetic systems, K. Nakata, S.
Yamanaka, T. Ukai, T. Takada and K. Yamaguchi, AIP conference proceedings, 1046, 19-22 (2007).
Geometry Optimization without Spin Contamination Error - Approximately Spin Projected
Optimization Method -, Y. Kitagawa, T. Saito, Y. Nakanishi, M. Ito, M. Shoji, K. Koizumi, S.
Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi, AIP conference proceedings, 963, 334-337(2007).
10

570 Preparation, structure, and magnetic interaction of a Mn(hfac)2-bridged [2-(3-pyridyl)(nitronyl
nitroxide)-Mn(hfac)2]2 chain complex, K. Okada, S. Beppu, K. Tanaka, M. Karatsu, K. Furuichi, M.
Kozaki, S. Suzuki, D. Shiomi, K. Sato, T. Takui, Y. Kitagawa, K. Yamaguchi, Chem. Commun.,
2485-2487 (2007).
569 Quantum spin correction scheme based on spin-correlation functional for Kohn-Sham spin density
functional theory, S. Yamanaka, R. Takeda, K. Nakata, T. Takada, M. Shoji, Y. Kitagawa, K.
Yamaguchi, J. Magn. Magn. Mater., 310, e492-e494 (2007).
568 Density functional study of manganese dimer, S. Yamanaka, T. Ukai, K. Nakata, R. Takeda, M.
Shoji, T. Kawakami, T. Takada, K. Yamaguchi, Int. J. Quant. Chem., 107, 3178-3190 (2007).
567 Ab initio calculation of the Dzyaloshinskii-Moriya parameters : Spin-orbit GSO-HF, DFT, and CI
approaches, R. Takeda, S. Yamanaka, M. Shoji, K. Yamaguchi, Int. J. Quant. Chem., 107,1328-1334 (2007).
566 Ab initio studies on the zero-field splitting parameters of manganese porphyrin complexes, R.
Takeda, K. Koizumi, M. Shoji, H. Nitta, S. Yamanaka, M. Okumura, K. Yamaguchi, Polyhedron, 26,
2309-2312 (2007).
565 Spin-optimized resonating Hartree-Fock configuration interaction, R. Takeda, S. Yamanaka, K.
Yamaguchi, Int. J. Quant. Chem., 107, 3219-3227 (2007).
564 Theory of chemical bonds in metalloenzymes III: Full Geometry Optimization andVibrationAnalysis of Ferredoxin-Type [2Fe-2S] Cluster, M. Shoji, K. Koizumi, T. Taniguchi, Y.
Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi, Int. J. Quant. Chem., 107, 116-133 (2007).
563 Theory of chemical bonds in metalloenzymes IV: Hybrid-DFT study of Rieske-type [2Fe-2S]cluster, M. Shoji, K. Koizumi, T. Taniguchi, Y. Kitagawa, S. Yamanaka, M. Okumura, K.
Yamaguchi, Int. J. Quant. Chem., 107, 609-627 (2007).
562 A GSO-HDFT study of the noncollinear spin structures of [2Fe-2S] cluster, M. Shoji, K. Koizumi,
R. Takeda, Y. Kitagawa, S. Yamanaka, M. Okumura and K. Yamaguchi, Polyhedron, 26, 2335-2341(2007).
561 Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of theribonucleotide reductase and the related species, M. Shoji, H. Isobe, Y. Takano, Y. Kitagawa, S.
Yamanaka, M. Okumura, K. Yamaguchi, Int. J. Quant. Chem., 107, 3250-3265 (2007).
560 Assignments of the Mossbauer spectra of an inorganic [8Fe-7S] complex based on thefirst-principle calculations, M. Shoji, T. Saito, R. Takeda, Y. Kitagawa, T. Kawakami, S. Yamanaka,
M. Okumura, K. Yamaguchi, Chem. Phys. Lett., 446, 228-232 (2007).
559 Theoretical studies on the ferromagnetism of [M(C5(CH3)5)2]+[TCNQ]- (M=Fe, Mn, and Cr), and[M(C5(CH3)5)2]+[TCNE]-, K. Koizumi, M. Shoji, Y. Kitagawa, R. Takeda, T. Kawakami, M.
Okumura and K. Yamaguchi, Polyhedron, 26, 2135-2141 (2007).
558 Theoretical studies of d-d magnetic interaction in organic superconductors, M. Takenaka, Y.
Nishimura, T. Kawakami, Y. Kitagawa, M. Okumura, K. Yamaguchi, Polyhedron, 26, 2304-2308(2007).
557 Theoretical study of the change in the magnetism and conductivity of diethylspirobiphenalenyl, M.
Takenaka, T. Taniguchi, T. Kawakami, Y. Kitagawa, M. Okumura, K. Yamaguchi, Chem. Lett,, 36,
1000-1001 (2007).
556 CASCI-DFT studies of phenalenyl radical system, T. Ukai, K. Nakata, S. Yamanaka, T. Kubo, Y.
Morita, T. Takada, K. Yamaguchi, Polyhedron, 26, 2313-2319 (2007).
555 A CAS-DFT study of fundamental degenerate and nearly degenerate systems, T. Ukai, K. Nakata, S.
Yamanaka, T. Takada, K. Yamaguchi, Mol. Phys., 105, 2667-2679 (2007).
554 Theoretical study on the second hyperpolarizabilities of phenalenyl radical systems involving
acetylene and vinylene linkers : Diradical character and spin multiplicity dependences, S. Ohta, M.
Nakano, T. Kubo, K. Kamada, K. Ohta, R. Kishi, N. Nakagawa, B. Champagne, E. Botek, A.
Takebe, S. Umezaki, M. Nate, H. Takahashi, S. Furukawa, Y. Morita, K. Nakasuji, K. Yamaguchi, J.
Phys. Chem. A, 111, 3633-3641 (2007).
553 Second hyperpolarizabilities of singlet polycyclic diphenalenyl radicals :Effects of the nature of
the central heterocyclic ring and substitution to diphenalenyl rings, M. Nakano, N. Nakagawa, R.
Kishi, S. Ohta, M. Nate, H. Takahashi, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek, Y.
Morita, K. Nakasuji, K. Yamaguchi, J. Phys. Chem. A, 111, 9102-9110 (2007).
11

552 Theoretical study of the two-photon absorption properties of several asymmetrically substituted
stilbenoid molecules, K. Ohta, L. Antonov, S. Yamada, and K. Kamada, J. Chem. Phys., 127,
084504 (2007).
551 Two-Photon Absorption Properties of Dehydrobenzo[12]annulenes andHexakis(phenylethynyl)benzenes: Effect of Edge-Linkage, K. Kamada, L. Antonov, S. Yamada, K.
Ohta, T. Yoshimura, K. Tahara, A. Inaba, M. Sonoda, and Y. Tobe, Chem. Phys. Chem., 8,2671-2677 (2007).
550 Hybrid density functional study of ligand coordination effects on the magnetic couplings and the
dioxygen binding of the models of hemocyanin, Y. Takano, K. Yamaguchi, J Int. J. Quant. Chem.,
107, 3103-3119 (2007).
549 A self-consistent first-principles calculation scheme for correlated electron systems, K. Kusakabe, N.
Suzuki, S. Yamanaka, K. Yamaguchi, J. Phys. : Condens. Matter, 19, 445009 (2007).
548 General spin orbital density functional study of transition metal clusters and complexes, S.
Yamanaka, M. Shoji, K. Koizumi, R. Takeda, Y. Kitagawa, H. Isobe and K. Yamaguchi, In Lecture
Series on Computer and Computational Sciences Vol. 7, Brill Academic Publishers, Netherlands, pp.
268-271 (2006).
547 Hybrid-DFT study on the high-valent metal-oxo bonds in manganese porphyrins and related species,
K. Koizumi, M. Shoji, Y. Kitagawa, H. Isobe, R. Takeda, S. Yamanaka and K. Yamaguchi, In
Lecture Series on Computer and Computational Sciences Vol. 7, Brill Academic Publishers,
Netherlands, pp. 268-271 (2006).
546 Theoretical study on the electronic structure of [4Fe-4S] cluster, M. Shoji, K. Koizumi, Y. Kitagawa,T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi, In Lecture Series on Computer andComputational Sciences Vol. 7, Brill Academic Publishers, Netherlands, pp. 499-502 (2006).
545 N-band Hubbard Model III. Boson-Fermion and Interaction Boson Models for High-Tc
Superconductivity, K. Yamaguchi, N. Nakano, H. Nagao, M. Okumura, S. Yamanaka, T. Kawakami,
S. Yamanaka, D. Yamaki, Y. Kitagawa, R. Takeda, and H. Nitta, Int. J. Quant. Chem., 106,1052-1075 (2006).
544 DFT studies of interaction of Ir cluster with O2, CO and NO, M. Okumura, Y. Irie, Y.Kitagawa, T.
Fujitani, Y. Maeda, T. Kasai,and K. Yamaguchi, Catal. Today, 111, 311-315 (2006).
543 Analytical TEM observation of Au nano-particles on cerium oxide, Tomoki Akita, Mitsutaka
Okumura, Koji Tanaka, Masanori Kohyama and Masatake Haruta, Catalysis Today, 117, 62-68(2006).
542 Theoretical calculations of magnetic interactions in frustrated antiferromagnetic cluster, T.
Kawakami, T. Taniguchi, M. Shoji, Y. Kitagawa, S. Yamanaka, M. Okumura and K. Yamaguchi,
Mol. Cryst. Liq. Cryst., 455, 135-141 (2006).
541 Recent Development of Multireference Density Functional Theory, S. Yamanaka, K. Nakata, T.
Takada, K. Kusakabe, J. M. Ugalde, K. Yamaguchi, Chem. Lett., 35, 242-247 (2006).
540 A multireference density functional theory with orbital-dependent correlation corrections, S.
Yamanaka, K. Nakata, T. Ukai, T. Takada, K. Yamaguchi, Int. J. Quant. Chem., 106, 3312-3324(2006).
539 Theoretical study on the second hyperpolarizabilities of tetrathiofulvalene (TTF) andtetrathiapentalene (TTP) using highly correlated ab initio and the density functional theory methods,
S. Yamada, M. Nakano, R. Kishi, T. Nitta and K. Yamaguchi, Synthetic Metals, 156, 375-378(2006).
538 CASSCF version of density functional theory, K. Nakata, T. Ukai, S. Yamanaka, T. Takada, K.
Yamaguchi, Int. J. Quant. Chem., 106, 3325-3333 (2006).
537 A hybrid-density functional study of the one-dimensional ferromagnetic ordering of(BDTA)[Ni(mnt)2], T. Taniguchi, T. Kawakami, Y. Nishimura, M. Okumura and K. Yamaguchi,
Chem. Phys. Lett., 420, 397-400 (2006).
536 Resonating broken-symmetry approach to diradical and polyradicals, R. Takeda, S. Yamanaka, K.
Yamaguchi, Int J. Quant. Chem., 106, 3303-3311 (2006).
535 Theory of chemical bonds in metalloenzymes V: Hybrid-DFT Studies of the Inorganic [8Fe-7S]
Core, M. Shoji, K. Koizumi, Y. Kitagawa, S. Yamanaka, M. Okumura, K. Yamaguchi, Y. Ohki, Y.
Sunada, M. Honda, K. Tatsumi, Int. J. Quant. Chem., 106, 3288-3302 (2006).
12

534 A general algorithm for calculation of Heisenberg exchange integral J in multispin systems, M.
Shoji, K. Koizumi, K. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi, Chem.
Phy. Lett., 432, 343-347 (2006).
533 Hybrid-density functional study of magnetism and ligand control in Ni9 complexes, M. Shoji, K.
Koizumi, T. Hamamoto, Y. Kitagawa, S. Yamanaka, M. Okumura and K. Yamaguchi, Chem. Phys.
Lett., 421, 483-487 (2006).
532 The electronic structure and magnetic property of m-hydrooxo bridged manganese porphyrin dimer,
K. Koizumi, M. Shoji, Y. Kitagawa, H. Ohyama, T. Kasai and K. Yamaguchi, Eur. Phys. J., D38,
193-197 (2006).
531 Quantum dynamics of exciton recurrence motion in dendric molecular aggregates, H. Nitta, M.
Shoji, M. Takahata, M. Nakano, D. Yamaki and K. Yamaguchi, J. Photochem. Photobio. A:
Chemistry, 178, 264-270 (2006).
530 Second hyperpolarizabilities of polycyclic aromatic hydrocarbons involving phenalenyl radical
units, M. Nakano, T. Kubo, K. Kamada, K. Ohta, R. Kishi, S. Ohta, N. Nakagawa, H. Takahashi, S.
I. Furukawa, Y. Morita, K. Nakasuji and K. Yamaguchi, Chem. Phys. Lett., 418, 142-147 (2006).
529 Second hyperpolarizability (g) of bisimidazole and bistriazole benzenes: diradical character,charged state and spin state dependences, M. Nakano, R. Kishi, N. Nakagawa,S. Ohta, H. Takahashi,
S. Furukawa, K. Kamada, K. Ohta, B. Champagne and E. Botek, S. Yamada and K. Yamaguchi, J.
Phys. Chem., A110, 4238-4243 (2006).
528 Origin of the enhancement of the second hyperpolarizability of singlet diradical systems withintermediate diradical character, M. Nakano, R. Kishi, S. Ohta, A. Takebe, H. Takahashi, S.
Furukawa, T. Kubo, Y. Morita, K. Nakasuji, and K. Yamaguchi, K. Kamada, and K. Ohta, B.
Champagne and E. Botek, J. Chem. Phys., 125, 074113 (2006).
527 Second hyperpolarizabilities of polycyclic diphenalenyl radicals: effects of para/ortho-quinoid
structures and central ring modification, M. Nakano, N. Nakagawa, S. Ohta, R. Kishi, T. Kubo, K.
Kamada, K. Ohta, B. Champagne, E. Botek, H. Takahashi, S. Furukawa, Y. Morita, K. Nakasuji, K.
Yamaguchi, Chem. Phys. Lett., 429, 174-179 (2006).
526 Exciton recurrence motion in aggregate systems in the presence of quantized optical fields, M.
Nakano, S. Ohta, R. Kishi, M. Nate, H. Takahashi, S. Furukawa, H. Nitta and K. Yamaguchi, J.
Chem. Phys., 125, 234707-1-14 (2006).
525 Second hyperpolarizabilities of phenalenyl radical system involving acetylene -conjugated bridge,
S. Ohta, M. Nakano, T. Kubo, K. Kamada, K. Ohta, R. Kishi, N. Nakagawa, B. Champagne, E.
Botek, S. Y. Umezaki, A. Takabe, H. Takahashi, S. I. Furukawa, Y. Morita, K. Nakasuji and K.
Yamaguchi, Chem. Phys. Lett., 420, 432-437 (2006).
524 Quantum-phase dynamics of two-component Bpse-Einstein condensates: Collapse-revival ofmacroscopic superposition states, M. Nakano, R. Kishi, S. Ohta, H. Takahashi, S. I. Furukawa andK. Yamaguchi, Physica B370, 110-120 (2005).
523 The interaction of neutral and charged Au clusters with O2, CO and H2, M. Okumura, Y. Kitagawa,
M. Haruta and K. Yamaguchi, Appl. Cat. A291, 37-44 (2005).
522 Basis set and electron correlation effects on polarizability and second hyperpolarizability of model
open-shell -conjugated systems, B. Chanmpangne, M. Nakano, T. Nitta, and K. Yamaguchi, J.
Chem. Phys., 122, 114315-1 - 114312-12 (2005).
521 Second hyperpolarizability () of singlet diradical system: dependence of  on the diradical
character, M.Nakano, R. Kishi, T. Nitta, T. Kubo, K. Nakasuji, K. Kamada, K. Ohta, B. Champagne,
E. Bottek, and K. Yamaguchi, J. Phys. Chem. A109, 885-891 (2005).
520 Quantum master equation approach to the second hyperpolarizability of nanostar dendritic systems,
M. Nakano, R. Kishi, N. Nakagawa, T. Nitta, and K. Yamaguchi, J. Phys. Chem. B109, 7631-7636(2005).
519 Polarizability and second hyperpolarizability of open-shell p-conjugated compounds from spin
projection method calculations,B. Chanmpangne, M. Nakano, T. Nitta, and K. Yamaguchi, Chem.
Phys. Lett. 407, 372-378 (2005).
518 Mechanistic insughts in charge transfer induced luminescence of 1,2-dioxetanones with
substitutents with low oxidation potantials, H. Isobe, Y. Takano, M. Okumura, S. Kuramitsu and K.
Yamaguchi, J. Am. Chem. Soc. 127, 8867-8879 (2005).
13

517 Possibilities of molecule-based spintronics of DNA wires, sheets and related materials, T.
Kawakami, T. Taniguchi, T. Hamamoto, Y. Kitagawa, M. Okumura and K. Yamaguchi, Int. J. Quant.
Chem. 105, 655-671 (2005).
516 Quantum dynamics in high-spin molecules, spin dendrimers and spin lattices, M. Takahata, M.
Shoji, H. Nitta, R. Takeda, S. Yamanaka, M. Okumura, M. Nakano and K. Yamaguchi, Int. J. Quant.
Chem. 105, 615-627 (2005).
515 A revisit to chemical bonding, less screening and Hund rules, S. Yamanaka, K. Koizumi, Y.
Kitagawa, T. Kawakami, M. Okumura and K. Yamaguchi, Int. J. Quant. Chem. 105, 687-700(2005).
514 Search for the ground states of Ising spin clusters by using the genetic algorithms, A. Oda, H.
Nagao, Y. Kitagawa, Y. Shigeta, M. Shoji, H. Nitta, M. Okumura and K. Yamaguchi, Int. J. Quant.
Chem. 105, 645-654 (2005).
513 Theory of chemical bonds in metalloenzymes II: Hybrid-DFT studies in iron-sulfur clusters, M.
Shoji,K. Koizumu, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura, and K. Yamaguchi, Int.
J. Quant. Chem. 105, 628-644 (2005).
512 Determination of Hubbard model parameters by using the unrestricted Hartree-Fock solutions andimprovement of their energies, D. Yamaki, K. Yasuda and K. Yamaguchi, Int. J. Quant. Chem. 103,
73-81 (2005).
511 Hyperpolarizability density analysis of the enhancement of second hyperpolarizability of
-conjugated oligomers by intermolecular interaction, M. Nakano, R. Kishi, B. Chanmpagne, E.
Bottek, and K. Yamaguchi, Int. J. Quant. Chem. 102, 702-710 (2005).
510 Spin-orbit coupling of spin-flustrated systems, R. Takeda, S. Yamanaka, and K. Yamaguchi, Int. J.
Quant. Chem. 102, 80-89 (2005).
509 Exciton dynamics in nanostar dendritic systems using a quantum master equation approach: coremonomer effects and possibility of energy transfer control, M. Nakano, R. Kishi, M. Takahata, T.
Nitta and K. Yamaguchi, J. Luminescence 111, 359-366 (2005).
508 Ab initio GSO-DFT study of spin-flustrated transition metal systems, S. Yamanaka, R. Takeda, M.
Shoji, K. Koizumi, Y. Kitagawa, S. Yamanaka, S. Kuramitsu and K. Yamaguchi, Polyhedron 24,2784-2788 (2005).
507 Electronic and spin structures of manganese clusters in the photosynthesis II system, H. Isobe, M.
Shoji, K. Koizumi, Y. Kitagawa, S. Yamanaka, S. Kuramitsu and K. Yamaguchi, Polyhedron 24,
2767-2777 (2005).
506 Theoretical Studies on Magnetic Interactions Between Ni(II) Ions in Urease, Yusuke Maruno,
Mitsuo Shoji, Kenichi Koizumi, Yusuke Nishiyama, Yasutaka Kitagawa, Takashi Kawakami,
Mitsutaka Okumura, Kizashi Yamaguchi, Polyhedron 24, 2778-2783 (2005).
505 Theoretical Studies on Dissociation of Metal-Carbon Bond in Cobaramin;-Formalation andCalculation, Yusuke Nishiyama, Mitsuo Shoji, Kenichi Koizumi, Yusuke Maruno, Yasutaka
Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi, Polyhedron 24, 2745-2750(2005).
504 Possibilities of Magnetic Modifications of DNA Wires, Kizashi Yamaguchi, Takeshi Taniguchi,
Takashi Kawakami, Tomohiro Hamamoto and Mitsutaka Okumura, Polyhedron 24, 2758-2766(2005).
503 Theoretical Studies on Magnetic Interactions and Charge-Dope Effects in One-Dimensional Ni5 and
Ni7 Complexes, Yasutaka Kitagawa, Mitsuo Shoji, Kenichi Koizumi, Takashi Kawakami, Mitsutaka
Okumura and Kizashi Yamaguchi, Polyhedron 24, 2751-2757.
502 Theoretical Study of Zero-Field Splitting of Organic Biradicals, Mitsuo Shoji, Kenichi Koizumi,
Tomohiro Hamamoto, Takeshi Taniguchi, Ryo Takeda, Yasutake Kitagawa, Takashi Kawakami,
Mitsutaka Okumura, Shusuke Yamanaka and Kizashi Yamaguchi, Polyhedron 24, 2708-2715(2005).
501 Theoretical study on the magnetic interactions of active sites in hemerythrin, M. Shoji, T.
Hamamoto, K. Koizumi, H. Isobe, Y. Kitagawa, Y. Takano, M. Okumura, S. Yamanaka and K.
Yamaguchi, Polyhedron 24, 2701-2707 (2005).
500 Formulation of master equation approach involving spin-phonon coupling: toward an understandingof spin dynamics in magnetic dendrimers, M. Takahata, M. Shoji, S. Yamanaka, M. Nakano, and K.
14

Yamaguchi, Polyhedron 24, 2653-2657 (2005).
499 Theoretical Direct Exaluation of Inter-Dimer J Values in BETS Salts, Takashi Kawakami, Takeshi
Taniguchi, Mitsuo Shoji, Yasutaka Kitagawa, Mitsutaka Okumura and Kizashi Yamaguchi,
Polyhedron 24, 2382-2388 (2005).
498 A Theoretical Study of Electronic Structures and Intermolecular Magnetic Interactions for
Spirobiphenalenyls, Takeshi Taniguchi, Takashi Kawakami, Kizashi Yamaguchi, Polyhedron 24,
2274-2279 (2005).
497 Theoretical Studies of Magnetic Interaction in Organic -Radical and Gold Cluster Hybrid Systems,
Mitsutaka Okumura, Yasutaka Kitagawa, Takashi Kawakami, Takeshi Taniguchi and Kizashi
Yamaguchi, Polyhedron 24, 2330-2336 (2005).
496 Density functional study of zero-field splitting, R. Takeda, M. Shoji, S. Yamanaka, and K.
Yamaguchi,Polyhedron 24, 2238-2241 (2005).
495 Theoretical Studies on Ferrimagnetic Behavior of TCNE and Manganese Porphyrin Dimer, Kenichi
Koizumi, Mitsuo Shoji, Yasutaka Kitagawa, Takashi Kawakami, Mistutaka Okumura, Kizashi
Yamaguchi, Polyhedron 24, 2720-2725 (2005).
494 Theoretical studies on magnetic interaction in one-dimensional CuBrn chains, Takashi Kawakami,
Takeshi Taniguchi, Yasutaka Kitagawa, Takuya Matsumoto, Yohsuke Kamada, Toyonari Sugimoto,
Mitsutaka Okumura,Kizashi Yamaguchi, Synthetic Metals 154, 317-320 (2005).
493 A Quantum Chemical Study on Magnetic Interactions in Phenzine-delivatives for the Chemical- /Photo-induced Organic Magnets, Takeshi Taniguchi, Yuji Watazu, Mitsuo Shoji, Takashi Kawakami,
Mitsutaka Okumura and Kizashi Yamaguchi, Synthetic Metals 154, 321-324 (2005).
492 Theoretical studies of magnetic interaction in -radical thiol and Gold hybrid systems, Mitsutaka
Okumura, Yasutaka Kitagawa, Takashi Kawakami, and Kizashi Yamaguchi, Synthetic Metals 154,
313-316 (2005).
491 A proposal of spin- and charge-modulated open-shell nonlinear optical systems, M. Nakano, B.
Champagne, E. Botek, R. Kishi, T. Nitta and K. Yamaguchi, Synthetic Metals 154, 309-312 (2005).
490 Theoretical study on two-photon absorption for symmetric molecular systems composed of charges
groups linked with a conjugated bridge, R. Kishi, M. Nakano, S. Yamanaka, K. Kamada, K. Ohta,
T. Nitta and K. Yamaguchi, Synthetic Metals 154, 181-184 (2005).
489 Theoreetical study on second hyperpolarizabilities of diradical systems, M. Nakano, R. Kishi, N.
Nakagawa, T. Nitta, T. Kubo, K. Naksuji, K. Kamada, K. Ohta, B. Champagne, E. Botek and K.
Yamaguchi, J. Nonlinear Optics, quantum optics 34, 29-32 (2005).
488 A novel control scheme of second hyperpolarizabilities for azulene derivatives, N. Nakagawa, R.
Kishi, M. Nakano, T. Nitta, T. Kubo, K. Naksuji, K. Kamada, K. Ohta, and K. Yamaguchi, J.
Nonlinear Optics, quantum optics 34, 37-40 (2005).
487 Spin state dependence of second hyperpolarizabilities of diradicaR. Kishi, M. Nakano, N.
Nakagawa, T. Nitta, K. Kamada, K. Ohta, B. Champagne, E. Botek and K. Yamaguchi, J. Nonlinear
Optics, quantum optics 34, 33-36 (2005).
486 Theoretical study on nonlinear optical (NLO) properties of modified DNA bases, S. Yamada,
M.Nakano, R. Kishi, T. Nitta, and K. Yamaguchi,J. Nonlinear Optics, quantum optics 34, 115-119(2005).
485 Iterative CASCI-DFT for excited states, S. Yamanaka, K. Nakata, M. Nakano and K. Yamaguchi, in
lecture series on computer and computational sciences (Brill Academic Pub: Leiden, The
Netherlands) vol 4, 1165-1166 (2005).
484 Pairing mechanism induced by exchange interaction, D. Yamaki, K. Yasuda, H. Nagao and K.
Yamaguchi, in lecture series on computer and computational sciences (Brill Academic Pub: Leiden,
The Netherlands) vol 4, 1162-1164 (2005).
483 Quantum chemical calculations of third-order nonlinear optical properties for organic open-shell
systems, nitronyl nitroxide radicals and several conjugated systems having unique structures, S.
Yamada, M. Nakano, R. Kishi, S. Ohta, S. Furukawa, H. Takahashi, and K. Yamaguchi, in lecture
series on computer and computational sciences (Brill Academic Pub: Leiden, The Netherlands) vol4, 1158-1161 (2005).
482 CASSCF-DFT based on an interacting reference system, K. Nakata, S. Yamanaka and K.
Yamaguchi, in lecture series on computer and computational sciences (Brill Academic Pub: Leiden,
15

The Netherlands) vol 4, 1155-1157 (2005).
481 Third-order nonlinear optical responces of molecules in the intermediate and strong correlation
regime: Variation of second hyperpolarizability in the bond dissociation, M. Nakano, S. Yamada andK. Yamaguchi, J. Comp. Methods in Science and Engineering, (JCMSE), 4, 677-701 (2004)
480 Fractional occupation number approaches for CAS (2,2) systems based on the second order density,
R. Takeda, S. Yamanaka and K. Yamaguchi,Int. J. Quant. Chem. 101, 658-665 (2004).
479 Theoretical studies on magnetic interaction in one-dimensional spin chains of hydrogen atoms (Hn)and copper bromide (CunBrn), T. Kawakami, T. Taniguchi, Y. Kitagawa, T. Matsumoto, Y.Kamada,T. Sugimoto, M. Okumura and K. Yamaguchi,Int. J. Quant. Chem. 100, 907-917 (2004).
478 Theory of chemical bonds in metalloenzymes I: Analytical and hybrid-DFT studies on oxo anhydrooxo diiron cores, M. Shoji, Y. Nishiyama, Y. Maruno, K. Koizumi, Y. Kitagawa, S. Yamanaka,
T. Kawakami, M. Okumura and K. Yamaguchi, Int. J. Quant. Chem. 100, 887-906 (2004).
477 Theoretical studies on effective exchange integrals by using spin correlation function analysis andmagnetic effective density functional (MEDF) method, Y. Kitagawa, S. Yamanaka, R. Takeda, M.
Shoji, K. Koizumi, Y. Nishiyama, Y. Maruno, T. Kawakami, M. Okumura and K. Yamaguchi, Int. J.
Quant. Chem. 100, 927-936 (2004).
476 J-model for magnetism and superconductivity of triangular, Kagome and related spin lattice systems,
S. Yamanaka, D. Yamaki, R. Takeda, H. Nagao and K. Yamaguchi, Int. J. Quant. Chem. 100,
1179-1196 (2004).
475 The electronic structure and magnetic property of metal-oxo, porphyrin manganese-oxo and-oxo-bridged manganese porphyrin dimer, K. Koizumi, M, Shoji, Y. Nishiyama, Y. Maruno, Y.
Kitagawa, K. Soda, S. Yamanaka, M. Okumura and K. Yamaguchi, Int. J. Quant. Chem. 100,
943-956 (2004).
474 Quantum-phase dynamics of molecular systems interacting with a two-mode squeezed vacuum field:
detuning effects, M. Nakano and K. Yamaguchi, Int. J. Quant. Chem. 99, 421-430 (2004).
473 Approximate on-top pair density into one-body functions for CASDFT, R. Takeda, S. Yamanaka
and K. Yamaguchi, Int. J. Quant. Chem. 96, 463-473 (2004).
472 Comparison of general and restricted Hartree-Fock-Bogoliubov calculations, D. Yamaki, T. Ohsaku,
H. Nagao and K. Yamaguchi, Int. J. Quant. Chem. 96, 10-16 (2004).
471 Structure-property relation in two-photon absorption for symmetric molecules involving diacetylene
-conjugated bridge, R. Kishi, M. Nakano, S. Yamada, K. Kamada, K. Ohta, T. Nitta and K.
Yamaguchi, Chem. Phys. Lett. 393, 437-441 (2004).
470 Theoretical study on static second hyperpolarizabilities for several -conjugated systems including
nitrogen atoms: effects of charged defects and extension of -conjugation, S. Yamada, M. Nakano,
M. Takahata, R. Kishi, T. Nitta and K. Yamaguchi, J. Phys. Chem. A108, 4151-4155(2004)
469 Spin multiplicity effects on the second hyperpolarizability of an open-shell neutral-conjugatedsystem, M. Nakano, T. Nitta, K. Yamaguchi, B. Champagne and E. Botek, J. Phys. Chem. A108,
4105-4111(2004).
468 Density analysis of intermolecular orbital-interaction effects on the second hyperpolarizabilities of- stacking dimers, M. Nakano, T. Nitta, K. Yamaguchi, B. Champagne and E. Botek, J. Phys.
Chem. A107, 4157-4164(2004).
467 Theoretical calculation of effective exchange integrals by spin projected and unprojected
broken-symmetry methods II: cluster models of K2CuF4 and KCuF3 solids with the cooperative
Jahn-Teller effect, T. Onishi and K. Yamaguchi, J. Chem. Phys. 121, 2199-2207 (2004).
466 Second-order Monte Carlo wave-function approach to the relaxation effects on ringing revivals in amolecular system interacting with a strongly squeezed coherent field, M. Nakano, R. Kishi, T. Nitta
and K. Yamaguchi, Phys. Rev. A70, 033407-1-10 (2004).
465 Theoretical study on the second hyperpolarizability of a homogeneous molecule in the bonddissociation process: enhancement of  in the intermediate correlation regime, M. Nakano, S.
Yamada, R. Kishi, M. Takahata, T. Nitta and K. Yamaguchi, J. Nonlinear Opt. Phys. and Materials,
13, 411-416 (2004).
464 Ab initio study on nonlinear optical properties for smaldendric molecules, S. Yamada, M. Nakano,
M. Takahata, R. Kishi,T. Nitta and K. Yamaguchi, J. Nonlinear Opt. Phys. and Materials, 13,423-426 (2004).
16

463 Exciton migration dynamics in a dendric molecule: quantum master equation using ab initio MO CI
method, M. Nakano, M. Takahata, S. Yamada, R. Kishi, T. Nitta aand K. Yamaguchi, J. Chem. Phys.
120, 2359-2367 (2004).
462 Ab initio density functional approach for noncollinear molecular magnetism of multicenter metalclusters, S. Yamanaka, R. Takeda, T. Kawakami, K. Nakata, T. Sakuma, T. Takada and K.
Yamaguchi, J. Magn. Magn. Mater.272-276, 255-256 (2004),
461 Superconductivity in two-band model by renormalization group approach, H. Nagao, H. Kawabe,
S.P. Kruchinin and K. Yamaguchi, Int. J. Mod. Phys. B17, 3373-3376 (2003).
460 Theoretical studies on many-band effects in superconductivity by using renormalization group
approach, H. Nagao, H. Kawabe, S. P. Kruchinin, D. Manske and K. Yamaguchi, Mod. Phys. Lett.
B17 ,423-431 (2003).
459 Multizone superconductivity, H. Nagao, S. P. Kruchinin, K. Yamaguchi, in Models and Methods ofHigh-Tc Superconductivity -Some Frontal Aspects- Volume 1, Volume 241 Chapter 6 in Horizons inWorld Physics (J. K. Srivastava, S. M. Rao (2003)
458 Monte-Calro wave-function (MCWF) approach to the quantum-phase dynamics of a disipative
molecular system interacting with a single-mode amplitude-squeezed field, M. Nakano, R. Kishi, T.
Nitta and K. Yamaguchi, J. Chem. Phys.119,12106-12118 (2003).
457 Exciton migration in denderic aggregate systems using the quantum master equation approach
involving weak exciton-phonon coupling, M. Takahata, M. Nakano, and K. Yamaguchi, J. Theor. &Comp. Chem. 2, 459-479 (2003).
456 One-dimensional CuBr4-ion array and CuBr3-ion chain included in the π concducting framework
composed of bis(methylthio)tetrathiafulvelenothioquinone-1,3-dithiocarbonatpdithiolemethidemolecules, T. Matsumoto, Y. Kamada, T. Sugimoto, T. Tada, S. Noguchi, H. Nakazumi, T.
Kawakami, K. Yamaguchi and M. Shiro, Inorg. Chem. 42, 8638-8645(2003).
455 Theoretical study of role of H2O molecule on initial stage of reduction of O2 molecule in active siteof cytochrome c oxidase, Y. Yoshioka, H. Kawai and K. Yamaguchi, Chem. Phys. Lett. 374,45-52(2003).
454 Comparison of general and restricted Hartree-Fock-Bogoliubov calculations, D. Yamaki, T. Ohsaku,
H. Nagao and K. Yamaguchi, Int. J. Quant. Chem. 96, 10-16 (2003).
453 Spin and pseudo spins in theoretical chemistry. A unified view for superposed and entangled
quantum systems K. Yamaguchi, M. Nakano, H. Nagao, M. Okumura, S. Yamanaka, T. Kawakami,
D. Yamaki, M, Nishino, Y. Shigeta, Y. Kitagawa, Y. Takano, M. Takahata and R. Takeda, Bull.
Korea Chem, Soc, 24, 864-880 (2003).
452 Preparation and magnetic properties of Mn(hfac)2-complexes of 2-(5-pyrimidinyl)- and2-(3-pyridyl)-substituted nitronyl nitroxides, K. Okada, O. Nagao, H. Mori, M. Kozaki, D. Shiomi,
K. Sato, T. Takui, Y. Kitagawa, and K. Yamaguchi, Inorg. Chem. 42, 3221-3228 (2003).
451 Direct production of hydrogen peroxide from H2 and O2 over highly dispersed Au catalysts, M.
Okumura, Y. Kitagawa, K. Yamaguchi, T. Akita, S. Tsubota and M. Haruta, Chem. Lett. 82 (Vol 32)(2003).
450 Theoretical calculations of effective exchange integrals by spin projected and unprojected
broken-symmetry methods I: Cluster models of K2NiF4-type solids, T. Onishi, D. Yamaki and K.
Yamaguchi,J. Chem. Phys. 118, 9747-9761 (2003).
449 Monte-Calro wave-function (MCWF) approach to dissipative quantum systems. Interacting with asingle-mode quantized field, M. Nakano and K. Yamaguchi, Int. J. Quant. Chem. 95,461-471 (2003).
448 The Utility of chemical indices for transition structures of pericyclic reactions. A case study of the
Cope rearrangement, H. Isobe, S. Yamanaka and K. Yamaguchi, Int. J. Quant. Chem. 95,532-545(2003).
447 One- and two-exciton migration dynamics of a dendritic molecular aggregate, M. Takahata, M.
Nakano, S. Yamada and K. Yamaguchi, Int. J. Quant. Chem.95,472-478 (2003).
446 Spin correlation functions by generalized spin orbital density functional and multireference
approaches,S. Yamanaka, R. Takeda, T. Kawakami, S. Nakano, D. Yamaki, S. Yamada, K. Nakata, T.
Sakuma, T. Takada and K. Yamaguchi, Int. J. Quant. Chem. 95,512-520 (2003).
445 Density analysis of intermolecular orbital-interaction effects on the second hyperpolarizabilities of
17

444
443
442
441
440
439
438
437
436
435
434
433
432
431

- stacking dimers, M. Nakano, S. Yamada, M. Takahata and K. Yamaguchi,J. Phys.Chem.107,
4157-4164 (2003).
Theoretical studies on the electronic states of electron-doped copper oxides, T. Onishi, D. Yamaki
and K. Yamaguchi, Polyhedron, 22, 2191-2197 (2003).
Theoretical study on pure organomagnetic conductors, T. Taniguchi, S. Nakano, T. Kawakami andK. Yamaguchi, Polyhedron, Polyhedron, 22, 2039-2043 (2003).
Approximate on-top pair density into one-body function for CAS-DFT, R. Takeda, S. Yamanaka
and K. Yamaguchi, Int. J. Quant. Chem. 96,463-473 (2003).
Magnetic effective density functional studies on electronic states of Pt2Cr2(pyphos)4(CH3)4 Y.
Kitagawa, S. Nakano, T. Kawakami, K. Mashima and K. Yamaguchi, Polyhedron, 22, 2019-2025(2003).
Theoretical studies on magnetic interactions in many types of organic donor salts: BEDT-TTF,
BETS, TMTTF and TMTSF, T. Kawakami, T. Taniguchi, S. Nakano, Y. Kitagawa and K.
Yamaguchi,Polyhedron, 22, 2051-2065 (2003).
Hybrid DFT study of electronic structure on quasi-one dimensional halogen-bridged binuclear
metal complexes (MMX)n, S. Nakano, Y. Kitagawa, T. Kawakami and K. Yamaguchi, Polyhedron,22, 2027-2038 (2003).
Hybrid density functional theory studies on stable carbenes, M. Shoji, T. Taniguchi, T. Kawakami
and K. Yamaguchi,Polyhedron, 22, 2067-2076 (2003).
Theoretical studies of molecule-based magnetic conductors, K. Yamaguchi, T. Kawakami, T.
Taniguchi, S. Nakano, Y. Kitgawa, H. Nagao and T. Osaku, Polyhedron, 22, 2077-2090 (2003).
Density functional study of tetrahedral manganese clusters, S. Yamanaka, R. Takeda and K.
Yamaguchi, Polyhedron, 22, 2013-2017 (2003).
Thermal reactions of 3-Furyl Fulgide and 3-Thienyl Fulgide. Ab initio molecular orbital and
CASSCF studies, Y. Yoshioka, M. Usami, M. Watanabe and K. Yamaguchi, J. Mol. Structure(Theochem) 613, 167-178 (2003).
Theoretical study on the structural depency of the exciton migration of a dendritic molecularaggregate, M. Takahata, M. Nakano and K. Yamaguchi, Synthetic Metals 137, 875-876 (2003).
Theoretical analysis of magnetic parameters between donors in BEDT-TTF, BETS, TMTTF and
TMTSF crystals, T. Kawakami, T. Taniguchi, S. Nakano, Y. Kitagawa and K. Yamaguchi Synthetic
Metals 137, 1259-1260 (2003).
Theoretical study on second hyperpolarizability of pyridinium cation-chrolide anion pair:
Structure-NLO-correlation of the ion pair, S. Yamada, K. Yamaguchi and K. Ohta, Synthetic Metals
137, 1419-1420 (2003).
Intermolecular interaction effects on the quantum dynamics of dimers interacting with a two-mode
squeezed vacuum field, M. Nakano and K. Yamaguchi, Synthetic Metals 137, 1379-1380 (2003).

430 Remarkable enhancement of two-photon absorption in cation molecules, H. Fujita, M. Nakano, M.
Takahata and K. Yamaguchi, Synthetic Metals 137, 1391-1392 (2003)
429 Theoretical studies on electronic states of Rh-C60, S. Nakano, Y. Kitagawa, T. Kawakami and K.
Yamaguchi, Synthetic Metals 135-136, 779-780 (2003).
428 Synthesis, Crystal structure and magnetic properties ofdimethylthiotetrathiafulvalenenoquinone-1,3-dithiolemethide/CuBr42-salt incorporating neutral
copper bromide arrays, T. Matsumoto, Y. Kamada, T. Sugimoto, T. Tada, H. Nakazumi,
T. Kawakami, K. Yamaguchi, Synthetic Metals 135-136, 575-576 (2003).
427 Theoretical determination of all the effective parameters in the BETS related crystals by HF and
DFT methods, T. Kawalami, Y. Kitagawa, T. Taniguchi, S. Nakano, R. Takeda and K.
Yamaguchi,Synthetic Metals 133-134, 565-567 (2003).
426 Theoretical studies on contributions of SOMO-SOMO and other couplings to the magnetic
interaction in radical clusters, R. Takeda, Y. Takano, Y. Kitagawa, T. Kawakami, Y. Yamashita, F.
Matsuoka and K. Yamaguchi,Synthetic Metals 133-134, 593-595 (2003).
425 Theoretical studies on effective parameters for ionic radical clusters: possibility of organic magnetic
metals, Y. Yamashita, T. Kawakami, Y. Kitagawa, T. Taniguchi, S. Nalano, R. Takeda and K.
Yamaguchi, Synthetic Metals 133-134, 589-591 (2003).
18

424 Theoretical studies of intra- and inter-molecular magnetic interaction of organic polyradicals with
S=3/2 and 2 spin sites, T. Taniguchi, T. Kawakami and K. Yamaguchi, Synthetic Metals 133-134,
585-587 (2003).
423 Fractional occupation numbers and spin density functional calculations of degenerate system R.
Takeda, S. Yamanaka and K. Yamaguchi,Int. J. Quant, Chem. 93, 317-323 (2003).
422 Generalized spin density functional study of radical reactions, S. Yamanaka, Y. Ohsaku, D. Yamaki
and K. Yamaguchi,Int. J. Quant, Chem. 91, 376-383 (2003).
421 Quantum-phase dynamics of an atomic/molecular system interacting with a two-mode squeezed
vacuum field: coexistence of quantum and thermal features, M. Nakano and K. Yamaguchi, Chem.
Phys. 286, 257-266 (2003).
420 N-band Hubbard Models II; Cooperative mechanisms of electron-phonon, electron correlation andmany-band effects toward high-Tc superconductors, K. Yamaguchi, D. Yamaki, Y. Kitagawa, M.
Takahata, T. Kawakami, T. Ohsaku and H. Nagao,Int. J. Quant. Chem. 92, 47-70 (2003).
419 Systematic comarisons between broken-symmetry and symmetry-adapted approaches to transition
states by chemical indices: A case study of the Diels-Alder Reactions, H. Isobe, Y. Takano, Y.
Kitagawa, T. Kawakami, S. Yamanaka, K. Yamaguchi and K. N. Houk,J. Phys. Chem. A 107,682-694 (2003).
418 Ab Initio Molecular Orbital Study on Cu(I)-Mediated G-Selectivity of GGG Triplet toward
One-Electron Oxidation, Y. Yoshioka, H. Kawai, T. Kato, K. Yamaguchi and I.Saito,J. Am. Chem.
Soc. 125,1968-1974 (2003).
417 Ab initio study for static hyperpolarizabilities of several donor--acceptor molecules, S. Yamada,K. Yamaguchi, K. Kamada and K. Ohta,Mol. Phys.101, 301-311 (2003).
416 Second hyperpolarizabilities of molecular aggregates: intermolecular orbital-interaction and spin
configuration effects, M. Nakano, S. Yamada, M. Takahata and K. Yamaguchi,Int. J. Nanoscience,Vol. 1, Nos. 5-6, 545 (2002).
415 Mechanism of exciton migration of dendritic molecular aggregate: a master equation approach
including weak exciton-phonon coupling, M. Takahata, M. Nakano, H. Fujita and K. Yamaguchi,
Chem. Phys. Lett. 363 (5-6) 422-428 (2002).
414 Multiband Superconductivity, H. Nagao, S. P. Kruchnin, A. M. Yaremko and K. Yamaguchi,Int.J.
Mod. Phys. B16, 3419-3428 (2002).
413 CAS-DFT based on odd-electron density and radical density, R. Takeda, S. Yamanaka and K.
Yamaguchi,Chem. Phys. Lett. 366, 321-328 (2002).
412 Intermolecular-interaction effects on quantum-phase dynamics of dimer systems interacting with a
two-mode squeezed vacuum field, M. Nakano and K. Yamaguchi, J. Chem. Phys. 117, 9671-9687(2002).
411 Hybrid DFT studies on the magnetic interaction and weak covalent-bonding for phenalenyl radical
dimer pair, Y. Takano, H. Isobe, T. Kubo, Y. Morita, K. Yamamoto, K.Nakasuji, T. Takui and K.
Yamaguchi, J. Am. Chem. Soc. 124, 11122-11130 (2002).
410 Density analysis of imaginary part of  related to two-photon absorption,M. Nakano, H. Fujita, M.
Takahata and K. Yamaguchi, Chem. Phys. Lett. 356, 462-468 (2002).
409 Quantum-phase dynamics of dimer systems interacting with a two- mode squeezed coherent field,
M. Nakano and K. Yamaguchi,J. Chem. Phys. 117 (23) 10069-10081 (2002).
408 A new strategy of enhancing two-photon absorption in conjugated molecules: Introduction of
charged defects, H. Fujita, M. Nakano, M. Takahata and K. Yamaguchi,Chem. Phys. Lett. 358,
435-441 (2002).
407 Effective Exchange Integrals and Chemical Indices for a Phenalenyl Radical Dimeric Pair, Y.
Takano, T. Taniguchi, H. Isobe, T. Kubo, Y. Morita, K. Yamamoto, K. Nakasuji, T. Takui and K.
Yamaguchi,Chem. Phys. Lett. 358, 17-23 (2002).
406 Theoretical study on second hyperpolarizabilities of phenylacetylene denderimer: Toward anunderstanding of structure-property relation in NLO responces of fractal antena dendrimers, M.
Nakano, H. Fujita, M. Takahata and K. Yamaguchi,J. Am. Chem. Soc. 124, 9648-9655(2002).
405 Theoretical studies of magnetic interactions in Mn(II)(hfac)2{di-(4-pyridyl)phenylcarbene} andCu(II)(hfac)2{di-(4-pyridyl)phenylcarbene}, Y. Takano, Y.Kitagawa, T. Onishi, Y. Yoshioka, K.
Yamaguchi, N. Koga and H. Iwamura,J. Am. Chem. Soc. 124, 450-461 (2002).
19

404 Analytical and ab initio studies of effective exchange interactions, polyradical character, unpaired
electron density and information entropy in mesoscopic radical clusters, K. Yamaguchi, T.
Kawakami, Y. Takano, Y. Kitagawa, Y. Yamashita and H. Fujita,Int. J. Quant, Chem. 90, 370-385(2002).
403 Quantum electrodynamical density-matrix functional theory and group-theoretical considration ofits solution, T. Osaku, S. Yamanaka, D. Yamaki and K. Yamaguchi,Int. J. Quant, Chem. 90, 273-281(2002).
402 Theoretical study on second hyperpolarizability for cationic pyridine derivatives, S. Yamada, K.
Yamaguchi,and K.Ohta,Mol.Phys. 100, 1839-1846 (2002).
401 Instability of a system and its estimation in terms of the hybrid density functional theory method. A
magnetic effective density functional (MEDF) approach, Y. Kitagawa, T. Kawakami and K.
Yamaguchi,Mol. Phys. 100, 1829-1839 (2002).
400 Extended Hartree-Fock (EHF) theory of chemical reactions VI. Hybrid DFT and post Hartree-Fockapproaches for concerted and nonconcerted transition structures of the Dield-Alder reaction, H.
Isobe, Y. Takano, Y. Kitagawa, T. Kawakami, S. Yamanaka, K. Yamaguchi and K. N. Houk,Mol.
Phys. 100. 717-727 (2002).
399 Theoretical investigation of magnetic parameters in two dimensional sheets of pure organic
BEDT-TTF and BETS molecules by using ab initio MO and DFT methods, T. Kawakami, T.
Taniguchi, Y.Kitagawa, Y. Takano, H. Nagao and K. Yamaguchi,Mol. Phys. 100, 2641-2652 (2002).
398 Spin-mediated superconductivity in cuprates, organic conductors and -d conjugated systems, K.
Yamaguchi, Y. Kitagawa, T. Onishi,H. Isobe, T. Kawakami, H. Nagao and S. Takamizawa,Coord.
Chem. Rev. 226, 235-249 (2002).
397 Antiferromagnetic coupling of transition metal spins across pyrimidine and pyrazine bridges indinuclear manganese (II), cobalt(II), nickel (II) and copper (II)1,1,1,5,5,5-hexafluoropentane-2,4-dionate complexes, T. Ishida, T. Kawakami,S.-I. Mitsubori,
T. Nogami, K. Yamaguchi and H. Iwamura,J. Chem.Soc. Dalton Trans. 3177-3186 (2002).
396 Estimation of transfer matrix of AgO system, T. Yoshimoto, H. Saito, R. Suzuki, S. Nakano, H.
Nagao, K. Yamaguchi and K. Nishikawa,Mol.Cryst. Liq. Cryst.379, 519-524 (2002).
395 Molecular dynamics simulation of metal oxides including Ag, H.Saito, N. Suzuki, K. Nishi, H.
Nagao, K. Yamaguchi and K.Nishikawa,Mol.Cryst. Liq. Cryst. 379, 501-506 (2002).
394 Field-induced superconductivity, H. Nagao, H. Saito, R. Suzuki, Y. Kitagawa, T. Kawakami and K.
Yamaguchi,Mol.Cryst. Liq. Cryst.379, 495-500 (2002).
393 Theoretical studies on -R and -d models for organic superconductive salts, T. Taniguchi, S.
Nakano, T. Kawakami, Y. Kitagawa, Y. Yamashita and K. Yamaguchi,Mol.Cryst. Liq. Cryst.379,
483-488 (2002).
392 Theoretical studies on SDW, CDW and charge-ordered (CO) states and magnetic interaction Cu2O3,
Ag2O3 and Au2O3, S. Nakano, Y. Kitagawa, T. Kawakami, H. Nagao and K. Yamaguchi,Mol.Cryst.
Liq. Cryst. 379, 513-518 (2002).
391 Theoretical studies on electronic states of hole-doped copper oxides, T. Onishi, Y. Takano, D.
Yamaki and K. Yamaguchi, Mol.Cryst. Liq. Cryst. 379, 507-512 (2002).
390 Theoretical studies on magnetic interactions of aligned tetrametal systems by using magnetic
effective density functional (MEDF) method, Y. Kitagawa, S. Nakano, T. Kawakami, K. Mashima,
K. Tani and K. Yamaguchi, Mol.Cryst. Liq. Cryst. 379, 525-530 (2002).
389 Theoretical studies on magnetic couplings of M- conjugated systems via pyrimidine coupler, Y.
Takano, H. Isobe, K. Kawakami and K. Yamaguchi, Mol.Cryst. Liq. Cryst.379, 531-536 (2002).
388 Theoretical studies on -d magnetic interaction between BETS donor and transition metal halides in- and -BETS2MX4 crystals, T. Kawakami, Y. Kitagawa, S. Nakano, T. Taniguchi and K.
Yamaguchi,Mol.Cryst. Liq. Cryst. 379, 489-494 (2002).
387 Genelalized spin orbital density functional study of multicenter metal systems, S. Yamanaka, R.
Takeda and K. Yamaguchi, Mol.Cryst. Liq. Cryst. 379, 537-542 (2002).
386 Many-band effects in superconductivity, in New Trends in Superconductivity, (J. F. Annett and S.
Kruchinin Eds., Kluwer Academic Pub. The Netherland, 2002) H. Nagao, A. M. Yarenko, S. P.
20

Kruchin, and K. Yamaguchi,p155-165.
385 Theoretical Studies on Magnetic Interaction for Manganese Oxides T. Ohnishi, Y. Takano, Y.
Kitagawa, Y. Yoshioka and K. Yamaguchi,Mol. Cryst. Liq. Cryst. 376, 335-340 (2002).
384 Theoretical Studies on Magnetic Interactions of Aligned Tetrametal System by Using Hybrid
Density Functional Method, Y. Kitagawa, M. Nishino, T. Kawakami, Y. Yoshioka and K.
Yamaguchi,Mol. Cryst. Liq. Cryst. 376, 347-352 (2002).
383 Theoretical Studies on Magnetic Properties of TCNQ Organic Crystals with Ab initio and DFT
Methods,T. Kawakami, F. Matsuoka, Y. Yamashita, Y. Kitagawa and K. Yamaguchi, Mol. Cryst.Liq.
Cryst. 376, 411-416 (2002).
382 Theoretical Study on Near-Resonant Third-Order Nonlinear Optical Properties () of Dendric
Molecular Aggregates: Intermolecular Interaction and Relaxation Effects on , H. Fujita, M.
Nakano, M. Takahata, S. Kiribayashi and K. Yamaguchi, Mol. Cryst. Liq. Cryst. 371, 261-264(2001).
381 Theoretical Study on the Polarizabilities of Dendric Molecular Aggregates: the Architecture- andSize-Dependency, M. Nakano, H. Fujita, M. Takahata, S. Kiribayashi and K. Yamaguchi, Mol.
Cryst. Liq. Cryst. 371, 215-218 (2001).
380 Exciton Migration Dynamics of D58-like Dendric Molecular Aggregate, M. Takahata, M. Nakano,
H. Fujita, S. Kiribayashi and K. Yamaguchi, Mol. Cryst. Liq. Cryst. 371, 345-348 (2001).
379 DFT studies of interaction between O2 and Au clusters. A new explanation of Au catalyzed
oxygenation, M. Okumura, Y. Kitagawa, M. Haruta and K. Yamaguchi, Chem. Phys. Lett. 346,
163-168 (2001).
378 6-Oxophenalenoxyl derivatives covalently linked to TTF moieties: synthesis, ESR/ENDOR
measurements, and DFT calculations, Y. Morita, J. Kawai, N. Haneda, S. Nishida, K. Fukui, S.
Nakazawa, D. Shiomi, K. Sato, T. Takui, T. Kawakami, K. Yamaguchi and K. Nakasuji, Tetrahedron
Lett. 42, 7991-7995 (2001).
377 Third-order nonlinear optical properties of fractal- and nonfractal-structures oligomers modeled
after dendron parts in Cayley-tree-type dendrimers,M. Nakano, H. Fujita, M. Takahara and K.
Yamaguchi, J. Chem. Phys. 115, 6780-6784 (2001).
376 Possibilities of molecular magnetic metals and high-Tc superconductors in field-effect transister
configurations, T.Kawakami, Y. Kitagawa, F. Matsioka, Y. Yamashita, H. Isobe, H. Nagao and K.
Yamaguchi, Int. J. Quant. Chem. 85, 619-635 (2001).
375 Theoretical studies on field-induced superconductivity in molecular crystals, H. Nagao, Y. Kitagawa,T. Kawakami, T. Yoshimoto, H. Saito and K. Yamaguchi, Int. J. Quant. Chem. 85, 608-618 (2001).
374 Generalized spin density functional theory for noncollinear molecular magnetism II-Influence of
gradient correction and self-interaction correction, S. Yamanaka, D. Yamaki, S. Kiribayashi and K.
Yamaguchi, Int. J. Quant. Chem. 85, 421-431 (2001).
373 QED-SCF, MCSCF, and Coupled-Cluster Methods in Quantum Chemistry, T. Osaku and K.
Yamaguchi,Int. J. Quant. Chem. 85,272-280(2001).
372 Analysis of difference two-electron density matrix between two states of magnetic molecules,
D.Yamaki, H. Nagao and K. Yamaguchi, Int. J. Quant. Chem. 85, 204-213 (2001).
371 Quantum-Phase and Information-Entropy Dynamics of Dimers Interacting with a Single-Mode
Coherent Field: the Difference between One- and Two-Exciton Models, M. Nakano and K.
Yamaguchi, Int. J. Quant. Chem. 84, 530-545 (2001).
370 Third-Order Nonlinear Optical Properties of Dendric Molecular Aggregates: Effects of Fractal
Architecture, M. Nakano, H. Fujita, M. Takahata, S. Kiribayashi and K. Yamaguchi, I Int. J. Quant.
Chem. 84, 649-659 (2001).
369 Improvement of the Hybrid Density Functional Method in the Viewpoint of Effective Exchange
Integrals, Y. Kitagawa, T. Soda, Y. Shigeta, S. Yamanaka, Y. Yoshioka and K. Yamaguchi, Int. J.
Quant. Chem. 84, 592-600 (2001).
368 Theoretical Study on Quantum Dynamics of Bose System Interacting with Photon Field, H. Nagao,
M. Nakano, K. Nishikawa and K. Yamaguchi, Int. J. Quant. Chem. 84, 401-408 (2001).
367 Generalized Spin Orbital Calculation of Spin-Frustrated Molecules, D. Yamaki, Y. Shigeta, S.
Yamanaka, H. Nagao and K. Yamaguchi, Int. J. Quant. Chem. 84, 546-551 (2001).
21

366 Electronic Structure Calculation by Monte Calro Diagonalization Method, Y. Shigeta, H. Nagao andK. Yamaguchi, Int. J. Quant. Chem. 84, 601-606 (2001).
365 EHF Theory of Chemical Reactions V. The Nature of Manganese-Oxygen Bonds in Photosystem II
by Hybrid Density Functional (DFT) and Coupled-Cluster (CC) Methods, H. Isobe, T. Soda, Y.
Kitagawa, Y. Takano, T. Kawakami, Y. Yoshioka and K. Yamaguchi, Int. J. Quant. Chem. 85, 34-43(2001).
364 Generalized Spin Orbital GW Theory for Spin-Flustrated and Spin-Degenerated Systems, S.
Yamanaka, D. Yamaki, Y. Shigeta, H. Nagao, and K. Yamaguchi, Int. J. Quant. Chem. 84, 369-374(2001).
363 Non-collinear Spin Density Functional Theory for Spin-Frustrated and Spin-Degenerated Systems,
S. Yamanaka, D. Yamaki, Y. Shigeta, H. Nagao and K. Yamaguchi, Int. J. Quant. Chem. 84, 670-676(2001).
362 Theoretical studies of strong direct magnetic interactions of 5-methyl-1,2,4-triazole
nitronylnitroxide, T. Kawakami, Y. Kitagawa, F. Matsuoka, Y. Yamashita and K. Yamaguchi,,Polyhedron, 20, 1235-1242. (2001).
361 Theoretical studies of spin arrangement of adsorbed organic radicals in metal-organic nanoporous
cavity, T. Kawakami, S. Takamizawa, Y. Kitagawa, T. Maruta, W. Mori and K. Yamaguchi,
Polyhedron, 20, 1197-1206 (2001).
360 Theoretical studies on magnetic interactions of the metal dimers and their accetate complexes, Y.
Kitagawa, T. Kawakami, Y. Yoshioka and K. Yamaguchi, Polyhedron, 20, 1189-1196 (2001).
359 Theoretical study of the magnetic interaction for M-O-M type metal oxides. Comparison of
broken-symmetry approaches, T. Onishi, Y. Takano, Y. Kitagawa, T. Kawakami, Y. Yoshioka and K.
Yamaguchi, Polyhedron, 20, 1177-1184 (2001).
358 Theoretical investigation on the magnetic interaction of the tetrathiafulvalene-nitronyl nitroxide
stacking model: Possibility of organic magnetic metals and magnetic superconductors, F. Matsuoka,
Y. Yamashita, T. Kawakami, Y. Kitagawa, Y. Yoshioka and K. Yamaguchi, Polyhedron, 20,1169-1176 (2001).
357 Theoretical studies on the magnetic interaction and reversible dioxygen binding of the active site inhomocyanin, Y. Takano, S. Kubo, T. Ohnishi, H. Isobe, Y. Yoshioka and K. Yamaguchi, Chem. Phys.
Lett. 353, 395-403 (2001).
356 Theoretical Study on Magnetic Quantum Tunneling of Anisotropic Spin Systems with Magnetic
Field, H. Kawabe, K. Kinugawa, H. Saito, H. Nagao, K. Yamaguchi and K. Nishikawa, Synthetic
Metals 121, 1784-1785 (2001).
355 Theoretical Study on Magnetic Structures of Noncollinear Magnets, A. Yoshinaga, T. Yoshimoto, H.
Kawabe, H. Nagao, K. Yamaguchi and K. Nishikawa, Synthetic Metals 121, 1786-1787(2001).
354 Quantum Spin Dynamics of Antiferromagnetic Ring with Central Excess Spin, H. Saito, K.
Kinugawa, Y. Ohta, H. Nagao, K. Yamaguchi and K. Nishikawa, Synthetic Metals 121,
1788-1789(2001).
353 Theoretical Study on Anomalous Phases on Organic Systems with Side Chains, K. Nishikawa,
H.Nagao, J. Maki, H. Kawabe and K. Yamaguchi, Synthetic Metals 121, 1790-1791 (2001).
352 Theoretical Study on Triplet Superconducting Phase and Other Phases in Hole-Doped
Ferromagnetic Systems, H. Nagao, Y. Shigeta, K. Yamaguchi and K. Nishikawa, Synthetic Metals,
121, 1792-1793 (2001)..
351 Theoretical design of organo-magnetic conducting crystal. T. Kawakami, F. Matsuoka, Y. Yamashita,
Y. Kitagawa, M. Nakano and K. Yamaguchi, Syntheic Metals, 121, 1826-1827 (2001).
350 Theoretical Study on the near-resonant hyperpolarizability() of a dendric molecular aggregates: thespatial contribution of intermolecular-interaction and relaxation to , H. Fujita. M. Nakano, M.
Takahata, S. Kiribayashi and K. Yamaguchi, Synthetic Metals. 121, 1265-1266 (2001).
349 Quantum-phase and information-entropy dynamics of molecular dimers and trimers interacting withquantized fields M.Nakano and K. Yamaguchi, Synthetic Metals 121, 1473-1474 (2001).
348 Theoretical Study on the off-resonant polarizabilities of linear,square-lattice and dendric molecularaggregates, M. Takahata, M.Nakano, H. Fujita, S. Kiribayashi and K. Yamaguchi, Synthetic Metals
121, 1263-1264 (2001).
347 Theoretical Studies on the Proton and Electron Transfer (PET) in a Pseudo One-Dimensional
22

346
345
344
343
342
341

340
339
338
337
336
335
334
333
332
331
330
329
328

Hydrogen Bonded Network System, Y. Shigeta, Y. Kitagawa, H. Nagao, Y. Yoshioka, J. Toyoda, K.
Nakasuji and K. Yamaguchi, J. Mol. Liq. 90, 69-74 (2001).
Quantum Spin Dynamics in Solution Applicable to Quantum Computing, H. Nagao, K. Kinugawa,Y. Shigeta, K. Ohta and K. Yamaguchi, J. Mol. Liquids, 90, 63-68 (2001).
Third-order nonlinear optical properties of dendron parts in cayley-tree type dendrimers, M. Nakano,
H. Fijuita, M. Takahata and K. Yamaguchi, Polymer Materials: Scienece & Engineering 84,
706-707 (2001).
Polarizabilities () of dendric molecular aggregates: Visualization of intermolecular-interaction anddampling effects on , M. Nakano, M. Takahata, H. Fujita, S. Kiribayashi and K. Yamaguchi, J.
Phys. Chem. A 115, 5473-5478 (2001).
Size-dependency of polarizabilities of fractal- and nonfractal-structured oligomers modeled after
dendron parts in Cayley-tree-type dendrimers, M. Nakano, H. Fujita, M. Takahata and K.
Yamaguchi, J. Chem. Phys. 115, 1052-1059 (2001).
Quantum-phase and information-entropy dynamics of a molecular system interacting with a
two-mode squeezed coherent field, M. Nakano and K. Yamaguchi, Phys. Rev, 64, 033415 (2001).
Unique axial interaction of a quadruply-bonded Cr(II)-Cr(II) with two Pt(II) atoms in the linearlyaligned Pt-Cr-Cr-Pt supported by four 6-diphenylphosphino-2-pydidonate ligands, M. Tanaka, K.
Mashima, M. Nishino, S. Takeda, W. Mori, K. Tani, K. Yamaguchi and A. Nakamura, Bull. Chem.
Soc. Jpn 74, 67-75 (2001).
A novel inclusion complex between molybdenum(II) fumarate and poly(ethylene glycol): firstsupramolecule formation between a microporous complex and an organic polymer, S. Takamizawa,
M. Furihata, S. Takeda, K. Yamaguchi, W. Mori, Polym. Adv. Technol. 11 840-844 (2000).
The modification and extention of Sadlej`s (hy)Pol basis set(H,He and B through Ne atoms) for the
calculations of molecular polarizabilities and hyperpolarizabilities, K. Sasagane, T. Kobayashi, M.
Shiga, F. Aiga and K. Yamaguchi,Nonlinear Optics 26, 33-42 (2000).
Structure-Property correlation of the second hyperpolarizability and visualization of its spatial
contribution: Application to three charged states of tetrathiapentalene, M. Nakano and K.
Yamaguchi,Nonlinear Optics 26, 51-58 (2000).
Exciton Dynamics in Model Dendrimers, H. Nagao, M. Nakano, K. Kamada, K. Ohta and K.
Yamaguchi,Nonlinear Optics 26, 193-200(2000).
Third-order nonlinear optical properties of dendritic molecular aggregates: effects of aggregatearchitecture, M. Takahata, H. Fujita, M. Nakano, S. Kiribayashi, H. Nagao and K. Yamaguchi,
Nonlinear Optics 26, 177-183 (2000).
Spatial contribution of exciton generation to the second hyperpolarizability of a dendritic molecularaggregate, H. Fujita, M. Takahata, M. Nakano, S. Kiribayashi, H. Nagao and K. Yamaguchi,
Nonlinear Optics 26, 185-192 (2000).
Theoretical Study of the Antiferromagnetic Model Clusters for K2NiX4 Type Solids, T. Ohnishi, T.
Soda, Y. Kitagawa, Y. Takano, D. Yamaki, S. Takamizawa, Y. Yoshioka and K. Yamaguchi, Mol
Cryst. Lig. Cryst. 343, 157-162(2000).
Theoretical Studies on Magnetic Interaction of Di--oxo Bridged Manganese Dimers, T. Soda, Y.
Kitagawa, T. Onishi, Y. Takano, Y. Yoshioka and K. Yamaguchi Mol Cryst. Lig. Cryst. 343,
157-162(2000).
Generalized Spin Density Functional Calculation for the Spin Frustrated Systems, S. Yamanaka, D.
Yamaki, Y. Shigeta, H. Nagao, Y. Yoshioka, K. Yamaguchi and N. Suzuki, Mol Cryst. Lig. Cryst.
343, 139-144 (2000)
Theoretical Studies on Magnetic Interactions of Dichromium Tetraacetate by Using Hybrid Density
Functional Method, Y. Kitagawa, T. Soda, T. Onishi, Y. Takano, M. Nishino, Y. Yoshioka and K.
Yamaguchi Mol Cryst. Lig. Cryst. 343, 145-150 (2000).
Theoretical Study on Necessary Conditions for Reversible Photoinduced Magnetization:
Cobalt-Iron Cyanide System, M. Nishino, Y. Kitagawa, T. Onishi, T. Soda, Y. Takano, H. Nagao, Y.
Yoshioka and K. Yamaguchi, Mol Cryst. Lig. Cryst. 343,151-156(2000).
Theoretical Study on Magnetic Interactions of Mn- Conjugated System, Y. Takano, T. Soda, Y.
Kitagawa, T. Onishi, Y. Yoshioka and K. Yamaguchi, Mol Cryst. Lig. Cryst.342, 291-296(2000).
Exciton Migration Pathways in Dendritic Molecular Aggregates, M. Takahata, H. Fujita, M. Nakano,
23

327
326
325
324
323
322
321

320
319
318
317
316
315
314
313
312
311
310
309
308

S. Takamizawa, S. Kiribayashi, H. Nagao and K. Yamaguchi, Mol. Cryst. Liq. Cryst, 342,
297-302(2000).
Excition Condensate in Model Dendrimers, H. Nagao, M. Nakano, K. Ohta, Y. Shigeta, S.
Kiribayashi, Y. Yoshioka and K. Yamaguchi, Mol Cryst. Lig. Cryst.342, 273-278 (2000).
Polarizabilities of Dendric Molecular Aggregates: Contribution of Exciton Generation, H. Fujita, M.
Takahata, M. Nakano S. Kiribayashi, H. Nagao and K. Yamaguchi, Mol Cryst. Lig. Cryst. 342,
303-308 (2000).
Theoretical Studies on Quantum Tunneling of Spins in Cluster of Clusters, Y. Shigeta, H. Nagao, Y.
Yoshioka and K. Yamaguchi, Mol. Cryst. Lig. Cryst. 342, 279-284 (2000).
Molecular Simulations of Argon, Nitrogen and Hydrogen Adsorption in Microporpous Complexes,
S. Takamizawa, W. Mori, Y. Mokomichi, Y. Kitagawa, T. Maruta, T. Kawakami, Y. Yoshioka and K.
Yamaguchi, Mol Cryst. Lig. Cryst. 342, 285-290 (2000).
Synthesis and Gas Occulusion Properties of Ruthenium (II, III)Dicarboxylates (Fumarate,trans-trans Muconate and Terephthalate)bridged by Halogen Atoms, S. Takamizawa, T. Ohmura, K.
Yamaguchi and W. Mori, Mol Cryst. Lig. Cryst. 342, 199-204 (2000).
Synthesis and Characterization of Novel Inclusion Complexes between Microporous
Molybdenum(II) Dicarboxylates and Organic Polymers, S. Takamizawa, M. Furihata, S. Takeda, K.
Yamaguchi and W. Mori, Macromolecules 33, 6222-6227.
Theoretical Studies on Effective Spin Alignments and Macroscopic Spin Tunneling in Polynuclear
Manganese and Related Complexes and Their Mesoscopic Clusters, H. Nagao, M. Nishino, Y.
Shigeta, T. Soda, Y. Kitagawa, T. Onishi, Y. Yoshioka, K. Yamaguchi, Coord. Chem. Rev. 198,265-295 (2000).
Generalized Spin Density Functional Theory for Non-Collinear Molecular Magnetism, S.
Yamanaka, D. Yamaki, Y. Shigeta, H. Nagao, Y. Yoshioka, N. Suzuki and K. Yamaguchi, Int. J.
Quant. Chem. 80. 664-671(2000).
Theoretical Studies on Magnetic Behavior in Clusters by the Genetic Algorithms, A. Oda, H. Nagao,
Y. Kitagawa, Y. Shigeta and K. Yamaguchi, Int. J. Quant. Chem. 80. 646-656(2000).
Theoretical Studies on Superconducting and Other Phases: Triplet Superconductivity,
Ferromagnetism and Ferromagnetic Metals, H. Nagao, M. Nishino, Y. Shigeta, Y. Yoshioka and K.
Yamaguchi, Int. J. Quant. Chem. 80. 721-732(2000).
Density functional and post Hartree-Fock studies on the effective exchange interaction of d--dconjugated systems involving m-phenylene type bridge, Y. Takano, T. Onishi, Y. Kitagawa, T. Soda,
Y. Yoshioka and K. Yamaguchi, Int. J. Quant. Chem. 80. 681-691 (2000).
Theoretical Study on Dependency of Conductivity on Structure of the Proton- andElectron-Coupled System, Y. Shigeta, H. Nagao, J.Toyoda, Y. Morita, K.Nakasuji, Y. Yoshioka andK. Yamaguchi, Int.J. Quant. Chem. 80, 882-891 (2000).
MP2, Tamm-Dancoff and RPA methods based on the generalized HF solution, D. Yamaki, Y.
Shigeta, S. Yamanaka, H. Nagao and K. Yamaguchi, Int. J. Quant. Chem. 80. 701-707(2000).
Intermolecular-interaction effects on quantum-phase and information-entropy dynamics of dimers
interacting with a single-mode coherent field, M. Nakano and K. Yamaguchi, Chem. Phys. Lett. 324,
289-300 (2000).
Excition Migration Dynamics in a Dendritic Molecular Aggregate, M. Nakano, M. Takahata, H.
Fujita, S. Kiribayashi and K. Yamaguchi, Chem. Phys. Lett. 323, 249-256 (2000).
On the second hyperpolarizabilities  of three charged states of tetrathiapentalene andtetrathiafulvalene: g density analysis, M. Nakano, S. Yamada and K. Yamaguchi, Chem. Phys. Lett.
321, 223-230 (2000).
Ab initio Computations of Effective Exchange Integrals for H-H, H-He-H and Mn2O2 Complex.
Comparison of Broken-Symmetry Approaches, T. Soda, Y. Kitagawa, T. Onishi, Y. Takano, Y.
Shigeta, H. Nagao, Y. Yoshioka, K. Yamaguchi, Chem. Phys. Lett. 319, 223-230 (2000).
Electron-correlation Dynamics of a One-dimensional H2 Model in a Quantized Photon Field, M.
Nakano and K. Yamaguchi, Chem. Phys. Lett. 317, 103-108 (2000).
Electron-photon field dynamics numerically exact calculations of multi-state molecule systems
interacting with a single-mode coherent photon field., Chem. Phys. 252, 115-150 (2000).
Quantum Spin Dynamics by Path Integral Centroid Molecular Dynamics Method, Y. Shigeta, K.
24

Kinugawa, H. Nagao, K. Ohta and K. Yamaguchi,Prog. Theoret. Phys. Suppl. 138, 533-534 (2000).
307 Theoretical Studies on Network Systems with Interspin Interactions by Using the Generatic
Algorithm, A. Oda, H. Nagao and K. Yamaguchi, Prog. Theoret. Phys. Suppl. 138, 464-465. (2000).
306 Theoretical studies on anamalous phases of photodoped systems in two-band model, H. Nagao, M.
Nishino, Y. Shigeta, Y. Yoshioka and K. Yamaguchi, J. Chem. Phys. 113, 11237-11244 (2000).
305 Density Functional Study of Intramolecular Ferromagnetic Interaction Through m-Phenylene
Coupling Unit (II): Examination of Functional Dependence, M. Mitani, D. Yamaki, Y. Takano, Y.
Kitagawa, Y. Yoshioka and K. Yamaguchi, J. Chem. Phys. 113, 10486-10504 (2000).
304 Density Functional Study of Intramolecular Ferromagnetic Interaction Through m-Phenylene
Coupling Unit (I): UBLYP, UB3LYP and UHF Calculations, M. Mitani, H. Mori, Y. Takano, D.
Yamaki, Y. Yoshioka and K. Yamaguchi, J. Chem. Phys. 113, 4035-4051 (2000).
303 Frequency-dependent second hyperpolarizabilities in the time- dependent restricted open-shell
Hartree-Fock theory: Application to the Li, Na, L, and N atoms, T. Kobayashi, K. Sasagane and K.
Yamaguchi, J. Chem. Phys. 112, 7903-7918 (2000).
302 Quantum-phase and Information-entropy Dynamics of a Two-state Molecular System Interactingwith Strongly Amplitude- and Phase-squeezed Fields, M. Nakano and K. Yamaguchi, J. Chem. Phys.
112, 2769-2780 (2000).
301 Local Magnetic Structures induced by inhomogeneities of the lattice in S=1/2 bond-alternating
chains and their responce to a time-dependent magnetic field with noise, M. Nishino, H. Onishi, K.
Yamaguchi and S. Miyashita, Phys. Rev. B62, 9463-9471 (2000).
300 Local Magnetic Structure due to Inhomogeneity of Interaction in S=1/2 Antiferromagnetic Chains,
M. Nishino, H. Onishi, P. Roos, K. Yamaguchi and S. Miyashita, Phys. Rev. B61, 4033-4040 (2000).
299 A Theoretical Study of Spin Level Crossing Induced by an External Magnetic Field of Ring
Molecule Magnetic Models,Y. Shigeta, T. Kawakami, H. Nagao and K. Yamaguchi, Chem. Phys.
Lett. 315, 441-445 (l999).
298 Theoretical Studies on Second Hyperpolarizabilities for Cation Radical States of Tetrathiafulvalene
and Tetrathiapentalene, M. Nakano, S. Yamada and K. Yamaguchi, Chem. Phys. Lett. 311, 221-230(l999).
297 Exchange Interactions in the Genuine Organic Ferromagnet Accompanying pressure-induced Ferroto Antiferromagnetic Transition, K. Takeda, M. Mito, T. Kawase, H. Deguchi, S. Takagi, M.
Okumura, T. Kawakami, K. Yamaguchi and M. Kinoshita, Chem. Phys. Lett. 308, 181-186 (l999).
296 Theoretical Studies on Anomalous Phases in Molecular Systems with External Field: Possibility of
Photo-Induced Superconductivity, H. Nagao, M. Mitani, M. Nishino, Y. Shigeta, Y. Yoshioka and K.
Yamaguchi, Int.J.Quant.Chem., 75, 549- 561(l999).
295 Density Functional Theory without the Born-Oppenheimer Approximation. II. Green Function
Techniques, Y. Shigeta, H. Nagao, K. Nishikawa and K. Yamaguchi,, Int.J.Quant.Chem., 75,
875-883(l999).
294 Visualization of Two-Body Electron Densities and Wave Functions of Magnetic Molecules,D.
Yamaki, Y. Kitagawa, H. Nagao, M. Nakano, Y. Yoshioka and K. Yamaguchi, Int.J.Quant.Chem., 75,
645-654(l999).
293 Self-Confistent-Field Calculations of Molecular Magnetic Properties Using Gauge-Invariant
Atomic Orbitals, S. Kiribayashi, T. Kobayashi, M. Nakano and K. Yamaguchi, Int.J.Quant.Chem.,
75, 637-643(l999).
292 Theoretical Study on the Second Hyperpolarizabilities for Small Radical Systems, S. Yamada, M.
Nakano and K. Yamaguchi, Mol. Cryst. Liq. Cryst. 337, 393-396 (l999)
291 Third-order Nonlinear Optical Properties of -Conjugated Systems Involving Sulfur Atoms: A
Proposal of Multi-property Materials Combining Conductivity and Unique Third-order Nonlinearity,
M. Nakano, S. Yamada and K. Yamaguchi, Mol. Cryst. Liq. Cryst. 337, 369-372 (l999)
290 Theoretical Studies of Intra- and Inter-Magnetic Interactions in TMAO
(1,3,5,7-Tetramethyl-2,6-Diazaadamantane N,N'-Dioxyl), T. Kawakami, A. Oda, S. Takeda, W.
Mori and K. Yamaguchi, Mol. Crys. Liq. Cryst. 335, 1409 (1999)
289 Theoretical Studies of Magnetic Interactions in 3',5'-Dihydroxyphenyl Nitronyl Nitroxide Crystal, A.
Oda, T. Kawakami, G. Maruta, S. Takeda, W. Mori, K. Yamaguchi, M. M. Matsushita, A. Izuoka
25

288
287
286
285
284
283
282
281
280
279
278
277
276
275
274
273
272

and T. Sugawara, Mol. Crys. Liq. Cryst. 335, 1345 (1999)
Theoretical Studies of the Pressure Effects for -Phase of p-NPNN, M. Okumura, T. Kawakami, A.
Oda, K. Yamaguchi, M. Mito and K. Takeda, Mol. Crys. Liq. Cryst. 335, 1335 (1999)
Ab Initio Crystal Orbital Study of Ferromagnetic Interactions of Spins in Polymer Comparising
Phenylenevinylene, M. Mitani, Y. Takano, D. Yamaki, Y. Yoshioka and K. Yamaguchi, Mol. Crys.
Liq. Cryst. 335, 1325 (1999)
Dynamics of Magnetization for a System (S=3) with Strong Uniaxial Magnetocrystalline
Anisotropy, M. Nishino, H. Nagao, Y. Yoshioka and K. Yamaguchi, Mol. Crys. Liq. Cryst. 335,
1305 (1999).
Local Magnetic Structure of Layered Compounds Cu2(OD)3X with Exchangeable Acid Anion X
Studied by Solid State High Resolution Deuterium NMR, S. Takeda, G. Maruta, K. Terasawa, N.
Fukuda and K. Yamaguchi, Mol. Crys. Liq. Cryst. 335, 723 (1999).
Experimental and theoretical studies on the selectivity of GGG triplets toward one-electronoxidation in B-form DNA, Y. Yoshioka, Y. Kitagawa, Y. Takano, K. Yamaguchi, Y. Nakamura and I.
Saito, J. Am. Chem. Soc. 121, 8712-8719 (1999).
Formulation and numerical approach to molecular system by the Green function method without the
Born-Oppenheimer Approximation, Y. Shigeta, H. Nagao, K. Nishikawa and K. Yamaguchi, J.
Chem. Phys.111, 6171-6179 (l999).
Structure-Property Correlation on Second Hyperpolarizabilities of Symmetric One-Center andThree-Center Radicals, S. Yamada, M. Nakano and K. Yamaguchi, J. Phys. Chem. A103, 7105-7115(l999).
Dynamics of photon phase and information entropy for a two-state molecular system interactingwith amplitude- and phase-squeezed fields, M. Nakano and K. Yamaguchi, J. Phys. Chem. A103,
6036- 6048 (l999).
Theoretical Study on Polarizability of Ethylene by Path Integral Method, Y. Shigeta, S. Yamada, H.
Nagao, M. Nakano, K. Ohta and K. Yamaguchi, Synthetic Metals 101, 513 (l999).
Polarizabilities of Molecular Clusters: Linear Dimer Models Composed of H2NO, M. Nakano, S.
Yamada, S. Kiribayashi and K. Yamaguchi, Synthetic Metals 102, 1542 (l999).
Quantum Phase Dynamics: Collapse and Revival Behavior in a Two- and a Three-State Molecular
Systems Interacting with an Initially one-mode Coherent Field, M. Nakano and K. Yamagchi,
Synthetic Metals 102, 1540-1541 (l999).
Second Hyperpolarizability of Trithiapentalene, M. Nakano, S. Yamada, S. Kiribayashi and K.
Yamaguchi, Synthetic Metals 102, 1543 (l999).
Theoretical Study on Second Hyperpolarizability of Copper Dimer, I. Shigemoto, M. Nakano, S.
Yamada, M. Nishino and K. Yamaguchi, Synthetic Metals 102, 1562 (l999).
Second Hyperpolarizablities of 1-Center Radicals, S. Yamada, M. Nakano, M. Nishino and K.
Yamaguchi, Synthetic Metals 102, 1554- 1555 (l999).
Visualization of two-body electron-densities and wavefunctions for several molecules, D. Yamaki,
H. Nagao, M. Nakano, Y. Yoshioka and K. Yamaguchi, Synthetic Metals 103,2002-2003(l999).
Theoretical studies on anomalous phases in model plane systems of LiBeH3, H.Nagao, H.Kawabe,
M.Nishino, Y.Shigeta, M.Mitani, and K. Yamaguchi, Synthetic Metals 103, 2651-2652 (l999).
Electron correlation and structure dependences of second hyperpolarizability of ethylene, S.
Yamada, M. Nakano, H. Nagao and K. Yamaguchi, Int. J. Quant. Chem., 71, 177-183 (l999).

271 CAS-SCF and density functional calculaions of second hyperpolarizabilities for a nitronyl nitroxide
radical, S. Yamada, M. Nakano and K. Yamaguchi, Int. J. Quant. Chem. 71, 329-336 (l999).
270 Numericasl coupled Liouville approah: application to second hyperpolarizability of molecularaggregate, M. Nakano, S. Yamada, H. Nagao and K. Yamaguchi, Int. J. Quant. Chem.71, 295-306(l999).
269 Density Functional Study of Intermolecular Ferromagnetic Interaction Through m-Phenylene
Coupling Unit. III. Possibility of High Spin Polymer, M. Mitani, Y. Takano, Y. Yoshioka and K.
Yamaguchi, J. Chem. Phys. 111, 1309-1324 (l999).
268 Calculation of Frequency-Dependent First Hyperpolarizabilities Using the Second-Order
Moller-Plesset Perturbation Theory, T. Kobayashi, K. Sasagane, F. Aiga and K. Yamaguchi, J. Chem.
26

Phys. 110, 11720-11733 (l999).
267 Calculation of Frequency-Dependent Second Hyperpolarizabilities for Electronic Field Induced
Second Harmonic Generation in the Second-Order Moller-Plesset Perturbation Theory, T.
Kobayashi, K. Sasagane, F. Aiga and K. Yamaguchi, J. Chem. Phys. 111, 842-848(l999).
266 Second Hyperpolarizability Density Analyses for Trithiapentalene and Dioxathiapentalene:
Visualization of Unique -Electron Contributions, M. Nakano, S. Yamada and K. Yamaguchi, Chem.
Phys. Lett. 306, 187-196 (l999).
265 Quantum Phase Dynamics of Interaction between Photon Field and Magnetic System: Effects ofMagnetic Quantum Tunneling, H. Nagao, M. Nakano, Y. Shigeta and K. Yamaguchi, Optical
Review 6, 227-231 (l999).
264 Theoretical Studies on the Second Hyperpolarizabilities of Trithiapentalene and Its Donor andAcceptor Disubstituted Species, M. Nakano, S. Yamada and K. Yamaguchi, Optical Review 6,232-236 (l999).
263 Theoretical Study on the Second Hyperpolarizabilities for Small Radical Systems, S. Yamada, M.
Nakano, M. Nishino and K. Yamaguchi, Optical Review 6, 237-241 (l999).
262 Symmetry and Broken Symmetries in MO Descriptions of Unstable Molecules II. Alignment,
Flustration and Tunnelling of Spins in Molecular Magnets,K. Yamaguchi, S.Yamanaka, M.Nishino,
Y.Takano, Y.Kitagawa,H.Nagao, and Y.Yoshioka, Theoret.Chem.Acc. 102, 328- 345 (l999).
261 Theoretical Studies on the Magnetic Quantum Tunneling Rates in Mn Clusters by the Path Integral
Method., H. Nagao, S. Yamanaka, M. Nishino, Y. Yoshioka and K. Yamaguchi, Chem. Phys. Lett.
302, 418-424 (l999).
260 Theoretical Studies of Decomposition Reactions of Dioxetane, Dioxetanone and Related Species.
CT Induced Luminescence (CTIL) Mechanism Revisited, Y. Tanano, T. Tsunesada, H. Isobe, Y.
Yoshioka, K. Yamaguchi and I. Saito, Bull. Chem. Soc. Jpn. 72, 213-225 (l999).
259 Analysis of Spatial Contribution to the Second Hyperpolarizabilities of -Conjugated Systems
Involving Sulfur Atoms, M. Nakano, S. Yamada and K. Yamaguchi, J. Phys. Chem. A103,
3103-3109 (l999).
258 Quantum Phase Dynamics of an Initially One-Mode Amplitude-Squeezed Field Interacting with a
Two-State Molecular System, M. Nakano and K. Yamaguchi, Chem. Phys. Lett. 304, 241-252(l999).
257 Theoretical Studies of the Effective Exchange Interactions and Photoinduced Magnetism in
Manganese and Copper Di(4- pyridyl)Carbene Complexes, Y. Takano, T. Soda, Y. Kitagawa, Y.
Yoshioka and K. Yamaguchi, Chem. Phys. Lett. 301, 309-316 (l999).
256 Solid-State High-Resolution H and D-NMR Study of the Electron Spin Density Distribution of theHydrogen-bonded Organic Ferromagnetic Compound 4-Hydroxyimino-Tempo, G. Maruta, S.
Takeda, R. Imachi, T. Ishida, T. Nogami and K. Yamaguchi, J. Am. Chem. Soc. 121, 424-431 (l999).
255 Synthesis and gas-occlusion property of dinuclear molybdenum(II) dicarboxylates (fumarate,
terephthalate,trans-trans-muconate,pyridine-2,5-dicarboxylate,
and
trans
1,4cyclohexanedicarboxylate), S. Takamizawa, W. Mori, M. Furihata, S. Takeda and K. Yamaguchi,
Inorg. Chim. Acta,283, 268-274 (l998).
254 Three Dimensional Wavepacket Similation on the H atom Scattering for the Full Reaction of
CF3H+Ar(3P) - CF3* + H + Ar, H. Takahashi, T. Kasai, K. Yamaguchi and H. J. Loesch, Israel J.
Chem. 37, 359-365 (l998).
253 Density Functional Theory Without the Born-Oppenheimer Approximation and its Application, Y.
Shigeta, H. Takahashi, S. Yamanaka, M. Mitani, H. Nagao and K. Yamaguchi, Int. J. Quant. Chem.
70, 659-669 (l998).
252 Mapping of the Hot Spots for DNA Damage by One-Electron Oxidation: Efficacy of GG Doublets
and GGG Triplets as Trap in Long-Range Hole Migration, I. Saito, T. Nakamura, K. Nakatani,
Y.Yoshioka, K. Yamaguchi and H. Sugiyama, J. Am. Chem. Soc. 120, 12686 (l998).
251 Possibility of Charge-mediated superconductors in the intermedtated region of metal-insulatortransitions, H.Nagao, M.Mitani, M.Nishino, Y.Shigeta, Y.Yoshioka, and K. Yamaguchi,
Int.J.Quantum.Chem. 70, 1075-1084 (l998).
250 Electronic structures of organometallic conjugated systems. Possibilities of molecular magnets,
27

249
248
247
246
245
244
243
242
241
240
239
238
237
236

magnetic conductors and spin-mediated superconductors composed of metallocene units, T. -A.
Okamura, Y. Takano, Y. Yoshioka, N. Ueyama, A. Nakamura, and K. Yamaguchi, J. Organometallic
Chemistry, 569, 177-187 (l998).
Effective exchange interactions and magnetic phase transition temperatures in Prussian blue analogs:
A study by density functional theory, M. Nishino, Y. Yoshioka and K. Yamaguchi, Chem. Phys. Lett.
297, 51 (1998).
Electron-photon field dynamics: a molecular aggregate interacting with an initially one-mode
coherent photon field, M. Nakano and K. Yamaguchi, Chem. Phys. Letters, 295, 328 (l998).
Quasiprobability distribution dynamics of an initially one-mode coherent photon field interactingwith two- and three-state molecule systems,M. Nakano and K. Yamaguchi, Chem. Phys. Letters,
295, 317 (l998).
Switching dynamics between the metastable ordered magnetic state and a nonmagnetic ground state:
A possible mechanism for photoinduced ferromagnetism, M. Nishino, K. Yamaguchi and S.
Miyashita, Phys. Rev. B58, 9303-9311 (l998).
Theoretical study of electronic structures of one-dimensional magnetic clusters composed of
doublet lithium and copper atoms, T. Kawakami, S. Yamanaka, Y. Takano, Y. Yoshioka and K.
Yamaguchi, J. Mol. Structure (Theochem) 451, 89 (l998).
The gas-occlusion properties of dicarboxylate (fumarate, trans- trans-muconate and terephthalate)ruthenium (II,III) dinuclear complexes, S. Takamizawa, K. Yamaguchi and W. Mori, Inorg.
Chemistry Commn. 1, 177-178 (l998).
An Ab initio molecular orbital study of a binuclear dioxygen complex as a model of the binuclear
active site in cytochrome c oxidase, Y. Yoshioka, S. Kubo, K. Yamaguchi and I. Saito, Chem. Phys.
Lett. 294, 459-467 (l998).
Ab Initio Size-Consistent Calculations of Effective Exchange Interactions in Mesoscopic Magnetic
Clusters Composed of Triplet Methylenes and Quartet Nitrogen Atoms, T. Kawakami, S. Yamanaka,
Y. Takano, Y. Yoshioka, K. Yamaguchi, Bull. Chem. Soc. Jpn. 71,2097-2108 (l998).
Hubbard and Heisenberg Models fo Four-Site Four-Electron Systems. Group Theoretical
Interrelationships and Applications to Multicenter Transition Metal Clusters, Y. Yoshioka, S. Kubo,
S. Kiribayashi, Y. Takano and K. Yamaguchi, Bull. Chem. Soc. Jpn 71,573-588 (l998).
Theoretical Studies of Multiple Metal-Metal Bonds between Divalent Molybdenum Ions in Dimers,
Tetramers and Clusters, M. Nishino, Y. Yoshioka, K. Yamaguchi, K. Mashima, K. Tani and A.
Nakamura, Bull. Chem. Soc. Jpn 71, 99-112 (l998).
Third-order Nonlinear Optical Properties of a Stable Radical Species with Nitronyl Nitroxide Group,
Kenji Kamada, Koji Ohta, Jun Nakamura, Satoru Yamada, Masayoshi Nakano and Kizashi
Yamaguchi, Mol. Cryst. Liq. Cryst. 315 (1998) 117-122.
Numerical Coupled Liouville Approach: Dependence of a Polarizability on Field Intensity and theSize of Linear Molecular Aggregates,M. Nakano and K. Yamaguchi, J. Phys. Chem. 102 6807-6811(1998).
Numerical coupled Liouville approach: the dependence of the second hyperpolarizability on field
intensity and the size of linear molecular aggregates, M. Nakano and K. Yamaguchi, Chem. Phys.
Letters, 290 (1998) 216-222.
Numerical coupled Liouville approach: Quantum Dynamics of Linear Molecular Aggregates under
Intense Electronic Fields, M. Nakano and K. Yamaguchi, Int. J. Quant. Chem. 70, 77-87 (l998).

235 Hyperpolarizabilities of one-dimensional Hn systems: Second Hyperpolarizability Density Analyses
for Regular and Charged Solitonlike Linear Chains M. Nakano, S. Yamada, S. Kiribayashi, and K.
Yamaguchi, Int. J. Quant. Chem. 70, 269-282 (l998).
234 Numerical coupled Liouville approach: application to nonperturbative second hyperpolarizability ofa molecular aggregate, M. Nakano and K. Yamaguchi, Bull. Chem. Soc. Jpn. 71 (1998) 1315-1320.
233 Numerical coupled Liouville approach: dependence of population differences between excited andground states on field intensity and size of molecular aggregates, M. Nakano and K. Yamaguchi,
Chem. Phys. Letters, 288 (1998) 25-32
232 Negative Second Hyperpolarizability of Nitronyl Nitroxide Radical, M. Nakano, S. Yamada and K.
Yamaguchi, Bull. Chem. Soc. Jpn.71,845-850 (1998)28

231 Elongation of the Quadruple Cr(II)-Cr(II) Bond Induced by Two PtMe2 Moieties in the Linearly
Aligned tetrametal System, PtMe2 ･ ･ ･ Cr-Cr ･ ･ ･ PtMe2, K. Mashima, M. Tanaka, K. Tani, A.
Nakamura, S. Takeda, W. Mori, K. Yamaguchi, J. Am. Chem. Soc., 119, 4307-4308 (1997).
230 Theoretical Study on Electronic Structures of Oxygenated Dipoles and Mechanisms of Ozonolysis
Reactions. Y. Yoshioka, D. Yamaki, S. Kubo, M. Nishino, K. Yamaguchi, K. Mizuno, and I. Saito,
Electr. J. Theoret. Chem., 2, 236-252 (1997).
229 Theoretical Study on Rotational Barriers of 1,3-Dipoles and Mechanisms of 1,3-Dipolar Reactions.
Y. Yoshioka, D. Yamaki, S. Kiribayashi, T. Tsunesada, M. Nishino,K. Yamaguchi, K. Mizuno, and I.
Saito, Electr. J. Theoret. Chem., 2, 218-235 (1997).
228 Magnetic Interactions of Organic Nitroxyl Radical and Biradical.Y. Ishino, T. Ikeda, A. Kajiwara, Y.
Morishima, W. Mori, K. Yamaguchi, Y. Miyako, and M. Kamachi, Mol. Cryst. Liq. Cryst., 305,
203-210 (1997).
227 Magnetic Properties of Polymers Containing Paramagnetic Metalloporphyrins in Their Main Chain.
A. Kajiwara, S. Takamizawa, T. Yamaguchi, W. Mori, K. Yamaguchi, and M. Kamachi, Mol. Cryst.
Liq. Cryst., 306, 25-32 (1997).
226 Theoretical Studies on Nonlinear Optical Properties of Organometallic Conjugated Systems III:
Secon Hyperpolarizabilities of Mn(I)-Carbene Systems. I. Shigemoto, M. Nakano, S. Yamada, S.
Kiribayashi and K. Yamaguchi, Synthetic Metals, 86, 2241-2242 (1997).
225 Theoretical Studies on Hyperpolarizabilities of Nitroxide Species. III. Effects of IntermolecularInteractions of p-NPNN on the . S. Yamada, M. Nakano, S. Kiribayashi, I. Shigemoto and K.
Yamaguchi, Synthetic Metals, 85, 1081-1082 (1997).
224 Hyperpolarizabilities of One-Dimensional Systems I. M. Nakano, S. Kiribayashi, I. Shigemoto andK. Yamaguchi, Synthetic Metals, 85, 1147-1148 (1997).
223 Calculation of Magnetization by Path Integral Method. T. Kawakami, H. Nagao, W. Mori and K.
Yamaguchi, Synthetic Metals, 85, 1753-1754 (1997).
222 Theoretical Studies for Second Hyperpolarizabilities of Alternant and Condensed-ring Conjugated
Systems II. S. Kiribayashi, M. Nakano, S. Yamada, I. Shigemoto, H. Nagao and K. Yamaguchi,
Synthetic Metals, 85, 1163-1164 (1997).
221 Theoretical Study on the Second Hyperpolarizability of H3+ system by Path Integral Method. H.
Nagao, M. Nakano, S. Yamada, K. Ohta and K. Yamaguchi, Synthetic Metals, 85, 1159-1160 (1197).
220 Magnetic Interaction via-Hydrogen Atoms in TEMPO Derivatives. T. Kawakami, A. Oda, S.
Takeda, W. Mori, T. Ishida, M. Yasui, F. Iwakaki, T. Nogami and K. Yamaguchi, Mol. Cryst. Liq.
Cryst., 306, 141-150 (1197).
219 Theoretical Study and Comparison with Experiments for Atacamite Cu2Cl(OH)3. K. Ueda, S.
Takamizawa, W. Mori, S. Kubo and K. Yamaguchi, Mol. Cryst. Liq. Cryst., 306, 33-40 (1997).
218 Magnetic Properties of Oxygen Physisorbed in Cu-Trans-1,4-Cyclohexanedicarboxylic Acid. W.
Mori, T. C. Kobayashi, J. Kurobe, K. Amaya, Y. Narumi, T. Kumada, K. Kindo, H. A. Katori, T.
Goto, N. Miura, S. Takamizawa, H. Nakayama and K. Yamaguchi, Mol. Cryst. Liq. Cryst., 306, 1-7(1997).
217 Solid State 1H-Mas-NMR and Spin Densities on Protons of the Organic Ferromagnetic TEMPO
Derivatives. G. Maruta, S. Takeda, T. Kawakami, W. Mori, R. Imachi, T. Ishida, T. Nogami and K.
Yamaguchi, Mol. Cryst. Liq. Cryst., 306, 307-314 (1997).
216 Theoretical Studies on Magnetic Interactions in p-Cyanophenyl Nitronyl Nitroxide Crystal. A. Oda,
T. Kawakami, S. Takeda, W. Mori, Y. Hosokashi, M. Tamura, M. Kinoshita and K. Yamaguchi, Mol.
Cryst. Liq. Cryst., 306,331-338 (1997).
215 Theoretical Studies of Magnetic Interactions in 2',5'-Dihydroxyphenyl Nitronyl Nitroxide Crystal. A.
Oda, T. Kawakami, S. Takeda, W. Mori, M. M. Matsushita, A. Izuoka, T. Sugawara and K.
Yamaguchi, Mol. Cryst. Liq. Cryst., 306, 151-160 (1997).
214 CASSCF Calculations for Neutral and Anion Radical States of Several-Conjugated
Bis-methylene Systems. D. Yamaki, S. Takeda, W. Mori and K. Yamaguchi, Mol. Cryst. Liq. Cryst.,
306, 475-486 (1997).
213 Theoretical Studies of One-dimensional Tetranuclear Transition Metal Systems and Their Clusters.
M. Nishino, K. Mashima, S. Takeda, M. Tanaka, W. Mori, K. Tani, A. Nakamura and K. Yamaguchi,
29

Mol. Cryst. Liq. Cryst., 306, 463- 474 (1997).
212 CASCI and CASSCF Studies of Dinuclear Transition Metal Systems with Quadruple Metal-Metal
Bonds (M=Cr(II), Mo(II)).M. Nishino, K. Mashima, S. Takeda, M. Tanaka, W. Mori, K. Tani, A.
Nakamura and K. Yamaguchi, Mol. Cryst. Liq. Cryst., 306, 321- 330 (1997).
211 Intence Electron Correlation Dependence of the First Hyperpolarizabilities  of a Nitroxide Radical
and Formaldehyde. S. Yamada, M. Nakano, I. Shigemoto, S. Kiribayashi and K. Yamaguchi, Chem.
Phys. Lett. 267, 445-451 (l997).
210 Theoretical Study of the Third-order Nonlinear Optical Susceptibilities for the -Phase Crystal of
p-NPNN. S. Yamada, M. Nakano, I. Shigemoto, S. Kiribayashi andK. Yamaguchi, Chem. Phys. Lett.
267, 438-444 (l997).
209 Many-electron Hyperpolarizability Density Analysis: Application to Dissociation Process of
One-Dimensional H2. M.Nakano, H.Nagao and K. Yamaguchi, Phys. Rev.A 55, 1503-1513 (l997).
208 Wavepacket Dynamics in the Full Reaction of CF3H + Ar(3P) - CF3* + H + Ar: Quantum
Interference for the H-end Orientation. H. Takahashi, T. Kasai and K. Yamaguchi,Chem. Phys. Lett.
264, 44-50 (1997).
207 Theoretical Approaches to Direct Exchange Couplings between Divalent Chromium Ions in Naked
Dimer, Tetramer and Clusters. M. Nishino, S. Yamanaka, Y. Yoshioka and K. Yamaguchi,J. Phys.
Chem. A, 101, 705-712 (1997).
206 Theoretical Studies on Magnetic Interactions in Blue Analogs and Active Controls of Spin States byExternal Fields. M. Nishino, S. Kubo, Y. Yoshioka, A. Nakamura, and K. Yamaguchi, Mol. Cryst.
Liq. Cryst., 305, 109-128 (1997).
205 CASSCF, MP2, and CASMP2 Studies on Addition Reaction of Singlet Molecular Oxygen to
Ethylene Molecule. Y. Yoshioka, T. Tsunesada, K. Yamaguchi, and I. Saito, Int. J. Quant. Chem., 65,
787-801 (1997).
204 Possibilities of Charge- and/or Spin-Mediated Superconductors and Photo-Induced Superconductorin the Intermediate Region of Metal-Insulator Transitions. H. Nagao, M. Mitani, M. Nishino, Y.
Yoshioka, and K. Yamaguchi, Int. J. Quant. Chem., 65, 947-964 (1997).
203 Path Integral method by means of generalized coherent states and its numerical approach tomolecular systems.I.Ensemble average of total energy H.Nagao, Y.Shigeta, H.Kawabe, T.Kawakami,
K.Nishikawa and K. Yamaguchi, J.Chem.Phys.,107, 6283-6289 (1997).
202 Theoretical study of second hyperpolarizability by path integral method: Effects of external
magnetic field. H.Nagao, M.Nakano, K.Ohta, and K. Yamaguchi, Int.J.Quantum Chem. 65, 697-707(1997).
201 Thermochromism and Dynamics of Organometallic Conjugated Systems: Zirconocene Complex of
1,4-Diphenyl-1,3-butadiene. S. Takeda, H. Fukumoto, K. Mashima, G. Maruta, K. Yamaguchi, and
A. Nakamura, J.Phys.Chem., 101, 278-284 (1997).
200 Calculation of Frequency-Dependent Polarizabilities for Open-Shell Systems at the Second-Order
Moller-Plesset Perturbation Theory Level Based on the Quasi-Energy Derivative Method. T.
Kobayashi, K. Sasagane, and K. Yamaguchi, Int.J.Quantum Chem. 65, 665-677 (1997).
199 Structure-property correlation in the second hyperpolarizabilities  for phenyl nitronyl nitroxide
radicals. S. Yamada, M. Nakano, and K. Yamaguchi, Chem. Phys. Lett. 276, 375-380 (1997).
198 Theoretical studies on hyperpolarizabilities of nitroxide species II. Second hyperpolarizability of
p-NPNN. Nakano, S. Yamada, I. Shigemoto, S. Kiribayashi, and K. Yamaguchi, Mol. Cryst. Liq.
Cryst. 294, 251-254 (1997).
197 Theoretical Studies of Effective Exchange Interactions between nitroxides via hydrogen atoms, T.
Kawakami, S. Takeda, W. Mori and K. Yamaguchi, Chem. Phys. Lett. 261, 129-137 (1996).
196 Third-order Optical Nonlinearity in new -conjugated polymers: polydiethylsilane and polysilole, Y.
Matsuzaki, M. Nakano, K. Yamaguchi, K. Tanaka, T. Yamabe, Chem. Phys. Lett. 263, 119-125(1996).
195 Proton Tunneling and Local Symmetry of the Hydrogen Bond in Rb3H(SO4)2 S. Takeda, F. Kondoh,
N. Nakamura and K. Yamaguchi, Physica B .226, 157-160 (1996)
194 Rotational Tunneling of Methyl Groups of Sc(CH3COO)3 and Sc(CD3COO)3 S. Takeda, H. Kataoka,
S. Ikeda and K. Yamaguchi, Physica B 226, 174-177 (l996).
193 Nonadiabatic Treatment of Molecular System by the Wavepacket Method, H. Nagao, K. Kawabe, K.
30

192
191
190
189

Kodama, Y. Shigeta, K. Nishikawa, M. Nakano and K. Yamaguchi, Int. J. Quant. Chem. S30, 49-58(1996).
Many-electron Wavepacket Method, H. Nagao, M. Nakano, S. Yamanaka, Y. Shigeta, S. Yamada, D.
Yamaki, I. Shigemoto, S. Kiribayashi and K. Yamaguchi, Int. J. Quant. Chem. 60, S30, 79-89(1996).
MO-Theoretical Description of Electronic Structures of Tricentric Bisdesmiphiles in the Groundand Excited States, Y. Yoshioka, D. Yamaki, G. Maruta, T. Tsunesada, K. Takada, T. Noro, K.
Yamaguchi, Bull Chem. Soc. Jpn, 69, 3395-3415 (1996)
Ab Initio Molecular Orbital Studies of Singlet Oxygen Reactions of Olefins, Enol Ethers andEnamines, Y. Yoshioka, S. Yamada, T. Kawakami, M. Nishino, K. Yamaguchi and I. Saito, Bull.
Chem. Soc. Jpn. 69, 2683-2699 (1996).
Theoretical and Experimental Studies of a Charge-Transfer Mechanism for Biomimetic
Oxygenations of Phenol and Indol Derivatives, Y. Yoshioka, S. Yamanaka, S. Yamada, T. Kawakami,
M. Nishino, K. Yamaguchi and A. Nishinaga, Bull. Chem. Soc. Jpn. 69, 2701-2722 (1996).

188 Theoretical Study of the Second Hyperpolarizabilities of Three Charged States of Pentalene. A
Consideration of the Structure-Property Correlation for the Sensitive Second Hyperpolarizability, M.
Nakano, S. Kiribayashi, S. Yamada, I. Shigemoto and K. Yamaguchi, Chem. Phys. Lett.262, 66-73(1996).
187 Dynamic (hyper)polarizability density analysis based on virtual excitation process: visualization of
the dynamic electron fluctuatability of systems under time-dependent external electric fields, M.
Nakano, S. Yamada, I. Shigemoto and K. Yamaguchi, Chem. Phys. Lett. 250, 247-254 (l996).
186 Damping wave packet approach: a calculation method of nonperturbative nonlinear opticalsusceptibilities including effects of nuclear motion at finite temperatures, M. Nakano, Y. Matsuzaki,
H. Nagao, S. Yamada, I. Shigemoto and K. Yamaguchi, Chem. Phys. Lett. 258, 307-315 (l996).
185 Static Second Hyperpolarizabilities  of nitroxide radical and formaldehyde: Evaluation of spatial
contributions to  by a hyperpolarizability density analysis, S. Yamada, M. Nakano, I. Shigemoto
and K. Yamaguchi, Chem. Phys. Lett. 254, 158-164 (l996).
184 Theoretical Study on the Geometry Dependence of the Second Hyperpolarizability of Allyl Cation
Based on a Numerical Liouvile Three-type Analysis, M. Nakano, S. Yamada, I. Shigemoto and K.
Yamaguchi, Chem. Phys. Lett. 251, 391-396 (l996).
183 Wave Packet Simulation on the Cage Effect in the Full Scattering: CF3H + Ar(3P) - CF3* + H + Ar,
H. Takahashi, T. Kasai and K. Yamaguchi, Chem. Lett. 793-794 (l996).
182 Proposed Mechanism of Ferromagnetic Interaction of Organic Ferromagnets:
4-(Arylmethyleneamino)2,2,6,6tetramethylpiperidin-1-oxyl and Related Compounds, T. Nogami, T.
Ishida, M. Yasui, F. Iwasaki, N. Takeda, M. Ishikawa, T. Kawakami and K. Yamaguchi, Bull.
Chem. Soc. Jpn. 69, 1841-1848 (l996).
181 Theoretical Studies of Direct Exchange Couplings between Transition Metal Ions II. Tetranuclear
Transition Metal Systems M. Nishino, M. Tanaka, S. Takeda, K. Mashima, W. Mori, K. Tani, A.
Nakamura and K. Yamaguchi, Mol. Cryst. Liq. Cryst. 286, 201-210 (l996).
180 Theoretical Studies of Direct Exchange Couplings between Transition Metal Ions I. Naked
Binuclear Chromium (II) and Molybdenum (II) Systems, M. Nishino, M. Tanaka, S. Takeda, K.
Mashima, W. Mori, K. Tani, A. Nakamura and K. Yamaguchi, Mol. Cryst. Liq. Cryst. 286, 193-200(l996).
179 Ab initio MO Calculations of Superexchange Intgrals for Transition-metal Fluorides: MFM3+(M=Cu(II), Ni(II) and Mn(II)). Active Control of the Magnetic States M. Fujiwara, M. Nishino, S.
Takamizawa, W. Mori and K. Yamaguchi, Mol. Cryst. Liq. Cryst. 286, 185-192 (l996).
178 Calculation of Magnetization by Path Integral Method II T. Kawakami, H. Nagao, K. Ueda, W.
Mori and K. Yamaguchi, Mol. Cryst. Liq. Cryst. 286, 177-184 (l996).
177 Calculation of magnetization by path integral method I. H. Nagao, H. Kawabe, T. Kawakami, M.
Okumura, W. Mori, K. Nishikawa and K. Yamaguchi, Mol. Cryst. Liq. Cryst. 286, 171-176 (l996).
176 Theoretical Studies on Nonlinear Optical Properties of Organometallic Conjugated Systems I: Static
Third-order Hyperpolarizabilities of First-Transition Metal and Metal-Methylene Cations, I.
Shigemoto, M. Nakano, S. Yamada, S. Kiribayashi and K. Yamaguchi, Mol. Cryst. Liq. Cryst. 286,
31

159-164 (l996).
175 Magnetic Properties of Basis Copper(II) Formates, K. Ueda, S. Takamizawa, W. Mori and K.
Yamaguchi, Mol. Cryst. Liq. Cryst. 286, 17-22 (l996).
174 A Novel Tetranuclear Iron(II) Complex having L-analine Bridges and an Unprecedented (Fe4(O2H))
core S. Yano, T. Inagaki, W. Mori, K. Yamaguchi and I. Kinoshita, Chem Lett. 61-62 (l996).
173 Dynamic(hyper)polarizability density analysis based on virtual excitation processes: visualizationof the dynamic electron fluctuability of systems under time-dependent external electronic fields. M.
Nakano, S. Yamada, I. Sigemoto and K. Yamaguchi, Chem. Phys. Lett. 250, 247-254 (l996).
172 Theoretical Studies of the Ferromagnetic Intermolecular Interaction of p-Carboxylate Phenyl
Nitronyl Nitroxide, T. Kawakami, A. Oda, W. Mori, K. Yamaguchi, K. Inoue and H. Iwamura,
Mol. Cryst. Liq. Cryst. 279, 29-38 (l996).
171 Theoretical Study of Effective Exchange Integrals for Ferromagnetic Phenylenevinylene Polymers
with Nitroxides. Possibilities of Organic Ferro- or Ferrimagnetic Solids, G. Maruta, D. Yamaki, W.
Mori, K. Yamaguchi and H. Nishide, Mol. Cryst. Liq. Cryst. 279, 19-28 (l996).
170 Theoretical Calculation of Effective Exchange Integrals for One and Two-dimensional
Poly(Phenylenemethylene) Systems. Possibilities of Organic Ferro- and Ferri-Magnetic Solids, D.
Yamaki, S. Yamada, G. Maruta, T. Kawakami, W. Mori and K. Yamaguchi, Mol. Cryst. Liq. Cryst.
279, 9-18 (l996).
169 Molecular Design and Synthesis of Ferro- and Ferri-magnetic inorganic polymers and complexes
with Tetrathiolate Ligands M. Fujiwara, S. Takamizawa,W, Mori and K. Yamaguchi, Mol. Cryst.
Liq. Cryst. 279, 1-8 (l996).
168 Detection of New Neutral Radicals: 2-Phenyl- and 2-p-Methoxyphenyl-3-oxophenalenoxyl
Radicals K. Hatanaka, Y. Morita, T. Ohba, K. Yamaguchi, T. Takui, M. Kinoshita and K. Nakasuji,
Tetrahedron Lett. 37, 873-876 (l996).
167 Orientation Dependence of the Electronic Coupling in the Energy Transfer Reaction CF3H+Ar(3P)CF3* + Ar + H H. Takahashi, H. Oyama, T. Kasai, M. Nakano and K. Yamaguchi, J. Phys. Chem.
99, 13600-13605 (l995).
166 Ferromagnetic Spin Coupling of tert-Butylnitroxide Diradicals through a Conjugated
Oligo(1,2-phenylenevinylene)-Coupler T. Kaneko, S. Toriu, E. Tsuchida, H. Nishide, D. Yamaki, G.
Maruta and K. Yamaguchi, Chem. Lett. 421-422 (l995).
165 Theoretical studies on hyperpolarizabilities of nitroxide species I M. Nakano, S. Yamada and K.
Yamaguchi, Synthetic Metals 71, 1681-1692 (l995).
164 Second hyperpolarizabilities of -conjugated silicon-ring polymers Y. Matsuzaki, M. Nakano, K.
Yamaguchi, K. Tanaka and T. Yamabe, Synt. Metals 71, 1737-1738 (l995).
163 ESR study on the charge transfer complexes of N- salicylideneanilines contaning NHO hydrogenbond as a dynamic function, S. Takeda, T. Inabe, T. Mitani, Y. Maruyama and K. Yamaguchi, Synt.
Metals 70, 1211-1212 (l995).
162 -Conjugated polyradicals with polyphenylene-vinylene skeleton and their though-bond andlong-range interaction H. Nishide, T. Kaneko, S. Toriu, K. Katoh, M. Takahashi, E. Tsuchida and K.
Yamaguchi,Mol. Cryst. Liq. Cryst. 271, 131-138(l995).
161 Theoretical approaches to molecular magnetism II: No-overlap and orientation principles forferromagnetic interactions, T. Kawakami,S. Yamanaka,H. Nagao, W. Mori, M. Kamachi and K.
Yamaguchi,Mol. Cryst. Liq. Cryst. 272, 117-129 (l995).
160 No-overlap and orientation principle for ferromagnetic interactions between nitroxide groups, T.
Kawakami, S. Yamanaka, W. Mori, K. Yamaguchi, A. Kajiwara and M. Kamachi, Chem. Phys.
Lett. 235, 257-265 (l995).
159 Magnetic behavior of polymers contaning paramagnetic
metalloporphyrins, M. Kamachi, A.
Kajiwara, W. Mori and K. Yamaguchi, Mol. Cryst. Liq. Cryst. 273, 117-124 (l995).
158 Magnetic properties of nitroxide radicals as the side group of methacrylate or methacrylamide, A.
Kajiwara, W. MOri, M. Sorai, K. Yamaguchi and M. Kamachi, Mol. Cryst. Liq. Cryst. 272, 67-74(l995).
157 Iron-schiff base magnetic polymers. Synthesis and characterization M. Fujiwara, W, Mori and K.
Yamaguchi, Mol. Cryst. Liq. Cryst. 274, 175-178 (l995).
156 Theoretical studies of spin populations on nitronyl
nitroxide,phenyl nitronyl nitroxide and
32

155
154
153
152
151
150
149
148
147
146
145
144
143
142
141
140
139
138
137
136

p-NPNN S. Yamanaka, T. Kawakami, H. Nagao, and K. Yamaguchi, Mol. Cryst.Liq. Cryst. 271,
19-28 (l995).
Spin glass behavior of synthetic atacamite, Cu2Cl(OH)3. W, Mori and K. Yamaguchi, Mol. Cryst.
Liq. Cryst. 274, 113-118(l995).
Theoretical studies of spin density populations on nitroxide and nitronylnitroxide derivatives S.
Yamanaka, T. Kawakami, S. Yamada, H. Nagao, M. Nakano and K. Yamaguchi, Chem. Phys. Lett.
240, 268-277 (l995).
New cation diffusing phase of (CH3NH3)5Bi2Cl11 S. Nagatomo, S. Takeda, K. Yamaguchi, M. Iwata
and Y. Ishibashi, J. Phys. Soc. Jpn. 64 (l995) 391-394.
Theoretical Evaluation of Hyperpolarizability of L-2-Pyrrolidone-5-Carboxylic Acid M. Kitazawa,
M. Takahashi, T. Wada, H. Sasabe, M. Nakano and K. Yamaguchi, Bull. Chem. Soc. Jpn. 68,
2215-2224 (l995).
Size-consistent ApproachandDensity Analysis
of Hyperpolarizability:
SecondHyperpolarizabilities of Polymeric Systems with and without Defects N. Nakano, I. Sigemoto, S.
Yamada and K. Yamaguchi J. Chem. Phys. 103 (l995) 4175-4191.
Numerical Liouville Approach: Three-type analysis of virtual excitation processes of third-ordernonlinear optical susceptibilities in THG N. Nakano, K. Yamaguchi, Y. Matsuzaki, K. Tanaka and T.
Yamabe, J. Chem. Phys. 102 (l995) 2996-3004.
Numerical Liouville Approach: Formulation of third-order nonlinear optical susceptibilities in THG,EFISH, DFWM, EFIOR and EFIKE. N. Nakano, K. Yamaguchi, Y. Matsuzaki, K. Tanaka and T.
Yamabe, J. Chem. Phys. 102 (l995) 2986-2995.
Numerical Liouville Approach: Intensity-dependent Transient Linear and Nonlinear Optical
Susceptibilities N. Nakano and K. Yamaguchi Chem. Phys. Lett. 234 (l995) 323-329.
Numerical Liouville Approach: Third-order nonlinear optical susceptibilities in THG, EFISH and
DFWM N. Nakano, K. Yamaguchi, Y. Matsuzaki, K. Tanaka and T. Yamabe, Chem. Phys. Lett. 233(l995) 411-419.
CASSCF and CASPT2 calculations of hole-doped amines with triplet carbene groups. Possibilities
of high-Tc organic ferrimagnets. S. Yamanaka, M. Okumura, H. Nagao and K. Yamaguchi, Chem.
Phys Lett. 233 (l995) 88-94.
CASSCF and CASPT2 calculations of hole-doped polycarbenes. Possibilities of organic
ferromagnetic conductors and metals S. Yamanaka, T. Kawakami, M. Okumura and K. Yamaguchi,
Chem. Phys Lett. 233 (l995) 257-265.
Through-bond and long-range ferromagnetic spin alignment in a -conjugated polyradical with apoly(phenylenevinylene) skeleton H. Nishide, T. Kaneko, T. Nii, K. Katoh, E. Tsuchida and K.
Yamaguchi, J. Am. Chem. Soc. 117 (l995) 548-549.
Effective exchange integrals for open-shell species by density functional methods S. Yamanaka, T.
Kawakami, H. Nagao and K. Yamaguchi, Chem. Phys. Lett. 231 (l994) 25-33.
Numerical Liouville Approach: A calculation method for nonlinear optical susceptibilities of N-statesystems N. Nakano and K. Yamaguchi, Phys. Rev. 50 (l994) 2989-3004.
Ferromagnetic intermolecular interaction of the cation radical of m-N-methylpyridinium nitronyl
nitroxide. A CASSCF study M. Okumura, K. Yamaguchi and K. Awaga, Chem. Phys. Lett. 228(l994) 575-582.
Orientation dependences of transition matrix elements for energy
transfer reaction CF3H +3Ar( P)-CF3*+H+Ar reaction H. Takahashi, H. Ohoyama, T. Kasai, K. Kuwata, M. Nakano and K.
Yamaguchi, Chem. Lett. (l994) 1985-1988.
Theoretical studies for third-order hyperpolarizabilities of alternant and conjugated-ring coujugatedsystems I M. Nakano and Yamaguchi, Mol. Cryst. Lig. Cryst. 255 (l994) 139-148.
CASPT2 and MRMP2 calculations of potential curves and effective exchange integrals for the
dimer of triplet methylene S. Yamanaka, M. Okumura, K. Yamaguchi and K. Hirao, Chem. Phys.
Lett. 225 (l994) 213-220.
A theoretical study on the electron exchange mechanism in the CF3H + Ar(3P) - CF3 + H + Ar
reaction H. Takahashi, H. Ohoyama, T. Kasi, K. Kuwata, M. Nakano and K. Yamaguchi, Chem.
Phys. Lett. 224 (l994) 445-450.
Heisenberg Model for Radical Reactions III. Direct exchange coupling between transition metal ion
33

135
134
133
132
131
130
129
128
127
126
125
124

123
122
121
120
119
118

and triplet methylene, S. Yamanaka, T. Kawamura, T. Noro and K. Yamaguchi, J. Mol.
Structure(Theochem) 310 (l994) 185-196.
EHF theory of chemical reactions IV. UNO CASSCF, UNO CASPT2 and R(U)HF coulpled-cluster(CC) wavefunctions, S. Yamanaka, M. Okumura, M. Nakano and K. Yamaguchi, J. Mol.
Strucxture(Theochem) 310 (l994) 205-218.
Theoretical studies of effective exchange interactions between molecular oxygens. Possibility of
Haldane systems, M. Okumura, S. Yamanaka, W. Mori and K. Yamaguchi, J. Mol.
Structure(Theochem) 310 (l994) 177-183.
Electronic Structures of Poly-Cations and -Anions of C60. Possible Mechanisms of Organic
Ferromagnetism K. Yamaguchi, S. Hayashi, M. Okumura, M. Nakano and W. Mori, Chem. Phys.
Lett. 226 (l994) 372-380.
Coupled Hartree-Fock Calculations of the Third-order Hyperpolarizabilities for Mixed andSegregated Charge-Transfer Clusters M. Nakano, K. Yamaguchi and T. Fueno, Nonlinear Optics 6(l994)289-296.
A MO-theoretical calculation of the antiferromagnetism in the -phase of p-nitrophenyl nitronyl
nitroxide. M. Okumura, W. Mori, and K. Yamaguchi, Chem.Phys.Lett. 219, (1) 36-44 (l994).
Theoretical studies on hydrogen bonding interactions and electronic polarizations in the clusters of
3,9-dinitro-5a,6,11a,-12-tetrahydro[1,4]benzoxazino-[3,2-b][1,4]benzoxazine T. Tsunekawa and K.
Yamaguchi, J. Phys. Chem. 98, (3) 785-791. (l994).
Instability in Chemical Bonds II. Theoretical Studies of Exchange-Coupled Open-shell Systems, K.
Yamaguchi, M. Okumura, K. Takada and S. Yamanaka, Int. J. Quant. Chem. S27, (1) 501-515(l993).
Ab initio studies on strongly electron-correlated systems- Dynamic spin polarization rule andorganic ferromagnets-K. Yamaguchi, M. Okumura, M. Nakano and W. Mori, in Functional
Materials( M.Doyama et al.Eds.,Elsevier) Volume C,p43-p50(l993).
Theoretical Study of Organic Magnetisms: Nitronyl Nitroxide and Related Species, M. Okumura, W.
Mori and K. Yamaguchi, in Computer Aided Innovation of New Materials II (M. Doyama et al.,
Eds., Elsevier, Tokyo) p1785-p1788 (l993).
Ab initio calculations of nonlinear optical properties of silicon and germanium compounds M.
Nakano, T. Yoshida, T. Tsunekawa, and K. Yamaguchi, in Computer Aided Innovation of New
Materials II (M. Doyama et al. Eds., Elsevier, Tokyo) p221-p224 (l993).
Theoretical Approaches to Molecular Magnetisms: Through-bond Coupling between Triplet
Carbenes and Related Species M. Okumura, K. Takada, J. Maki, T. Noro, W. Mori and K.
Yamaguchi, Mol. Crys. Liq. Crys. 233, 41-60 (1993)
Intermolecularferromagnetic
interactionof
4-(1-pyrenylmethyleneamino)-2,2,6,6-tetramethylpiperidin-1-oxyl T. Ishida, K. Tomioka, T.
Nogami, H. Iwamura, K. Yamaguchi, W. Mori and Y. Shirota, Mol. Crys. Liq. Crys. 232, 99-102(1993)
Theoretical Studies of Magnetic Orderings in the -and -phases of p-NPNN and Related
Nitroxides M. Okumura, W. Mori and K. Yamaguchi, Mol. Crys. Liq. Crys. 232, 35-44 (1993) .
Comparison between Spin Restricted and Unrestricted Post Hartree-Fock Calculations of Effective
Exchange Integrals in Ising and Heisenberg Models K. Yamaguchi, M. Okumura, W. Mori, J. Maki,
K. Takada, T. Noro and K. Tanaka, Chem. Phys. Lett. 210, (1-3) 201-210(l993).
High-spin Ion Radicals of Polyenes and Polyamines. A MO Theoretical Study K. Yamaguchi, M.
Okumura, J. Maki and T. Noro, Chem. Phys. Lett. 207, (1) 9-14 (l993).
A theoretical explanation of the organic ferromagnetism in the β -phase of para nitrophenyl
nitronyl nitroxide M. Okumura, K. Yamaguchi, M. Nakano and W. Mori, Chem. Phys. Lett. 207, (1)
1-8 (l993).
A Proposal of new organic third-order nonlinear optical compounds: Centrosymmetric systems withlarge negative third-order hyperpolarizabilities M. Nakano and K. Yamaguchi, Chem. Phys. Lett.
206, (1-4) 285-292 (l993).
Ab Initio Molecular Orbital Study of Nitrogen-Containing Polyenes with Donor-Acceptor
Substituents: Dipole Moment and Static First Hyperpolarizability T. Tsunekawa and K. Yamaguchi,
J. Phys. Chem. 96, (25) 10268-10275 (l992).
34

117 Ab iniotio calculations of nonlinear optical properties of silicon compounds T. Yoshida, M. Nakano,
T. Tsunekawa, K. Tanaka and K. Yamaguchi, Mol. Crsyt. Liq. Cryst. 217, 71-76 (l992).
116 Ab initio CPHF calculations of first hyperpolarizabilities of nitrogen-containing polyenes withdonor-acceptor substituents T. Tsunekawa and K. Yamaguchi, Chem. Phys. Lett. 190,533-538 (l992).
115 Theoretical studies of CT ferromagnets and ferrimagnets: Mettallocenium-TCNE complexes K.
Yamaguchi, M. Okumura, T. Kawamura, T. Noro and K. Nakasuji, Mol. Crys. Liq. Crys. 218,
229-234 (1992).
114 Theoretical calculations of effective exchange integrals between nitronyl nitroxides with donor andacceptor groups K. Yamaguchi, M. Okumura and M. Nakano, Chem. Phys. Lett. 191, 237-244(l992).
113 MO Theoretical Studies of Magnetic Interactions for Clusters of Nitronyl Nitroxide and Related
Species, K. Yamaguchi, M. Okumura, J. Maki, T. Noro, H. Namimoto, M. Nakano, T. Fueno, K.
Nakasuji, Chem. Phys. Lett. 190,(6)353-360 (l992).
112 Coupled-Hartree-Fock calculations of the third-order hyperpolarizabilities of substituted
polydiacetylenes M. Nakano, K. Yamaguchi and T. Fueno, Chem. Phys. Lett. 185,550-554 (l991)
111 A New Model of the Third-order Nonlinear Optical Systems Which Utilizes Both Through-bondand Through-space Charge-Transfer Effects: Polymer Systems with Polar Side Chains, M. Makano,
K. Yamaguchi and T. Fueno, Syntheitc Metals 41-43, 3754-3757(l991).
110 New models for organic magnetic conductors or organic Kondo and dense Kondo systems, K.
Yamaguchi, M. Okumura, T. Fueno and K. Nakasuji, Synthetic Metals 41-43, 3631-3634 (1991).
109 Ab initio study on effective exchange integrals of binuclear metal complexes, M. Fujiwara, T.
Matsushita, K. Yamaguchi and T. Fueno, Syntheitc Metals 41-43, 3267-3290 (l991).
108 A classification of the third-order organic nonlinear optical systems and proposal of new-typesystems, M. Nakano, K. Yamaguchi and T. Fueno, in " Computer-aided innovation of newmaterials" (Eds. M. Doyama et. al., Elsevier, New York) 259-262 (l991).
107 An ab initio approach to molecular magnetochemistry, K. Yamaguchi, M. Okumura and T. Fueno, "Computer Aided Innovation of New Materials " (Eds. M. Doyama et. al., Elsevier Science Pub.,
1991) 249-254 (l991).
106 Theoretical studies of third hyperpolarizabilities for -conjugated organic systems with intra- andinter-molecular charge-transfer effects, M. Nakano, K. Yamaguchi and T. Fueno, Kobunshi
Ronbunshu 47,779-790 (l990) (in Japanese).
105 N-Band Hubbard models for copper oxides and isoelectronic systems. New models for organic andorganometallic magnetic conductors and superconductors, K. Yamaguchi, Intern. J. Quant. Chem.
37, 167-196 (l990).
104 Ab initio molecular orbitsl study on electron correlation effects in CuO6 cluster relating to high-Tc
superconductivity, S. Yamamoto, K. Yamaguchi and K. Nasu, Phys. Rev. B42, (1) 266-272 (l990).
103 CNDO/S-CI calculations of hyperpolarizabilities. III. Regular polyenes, charged polyenes,
disubstituted polyenes, polydiacetylene and related species, M. Nakano, M. Okumura, K.
Yamaguchi and T. Fueno, Mol. Cryst. Liq. Cryst. 182A, 1-15 (l990).
102 A general spin orbital (GSO) description of antiferromagnetic spin coupling between four irons iniron-sulfur clusters, K. Yamaguchi, T. Fueno, M. Ozaki, N. Ueyama and A. Nakamura, Chem. Phys.
Lett. 168, 56-62 (1990).
101 Conputational study on the isomerizations and fragmentations of the singlet and triplet CH2CH2NH
diradicals, T. Fueno, K. Yamaguchi and O. Kondo, Bull. Chem. Soc. Jpn. 63, 901-912 (l990).
100 Approximately projected UHF Moller-Plesset (APUMP) calculations of potential energy surfaces
for the reaction of the triplet oxygen atom with ethylene, T. Fueno, Y. Takahara and K. Yamaguchi,
Chem. Phys. Lett. 167, 291-297 (l990).
99 Possibilities of organic ferromagnets and ferrimagnets by the use of charge-transfer (CT) complexes
with radical substituents. Ab initio MO studies, K. Yamaguchi, H. Namimoto, T. Fueno, T. Nogami
and Y. Shirota, Chem.Phys. Lett. 166, 408-414 (1990).
98 Synthesis and characterization of phenalenyl cations, radicals, and anions having donor andacceptor substituents: three redox states of modified odd alternant systems, K. Nakasuji, M.
Yamaguchi, I. Murata, K. Yamaguchi, T. Fueno, H.-O. Nishiguchi, T. Sugano and M. Kinoshita, J.
35

97
96
95
94
93
92
91
90
89
88
87
86

85
84
83
82
81
80
79

Am. Chem. Soc., 111, (26) 9265-9267 (l989).
Antiferromagnetic spin couplings between iron ions in iron-sulfur clusters. A localized picture by
the spin vector model, K. Yamaguchi, T. Fueno, N. Ueyama, A. Nakamura and M. Ozaki, Chem.
Phys. Lett. 164, (2､3) 210-216 (l989).
An effective spin Hamiltonian for clusters of organic radicals. Application to allyl radical clusters,
K. Yamaguchi and T. Fueno, Chem. Phys. Lett. 159, (5､6) 465-471 (l989).
Ab initio calculations of effective exchange integrals for triplet carbene clusters. Importance ofstacking modes for ferromagnetic interactions, K. Yamaguchi, Y. Toyoda and T. Fueno, Chem. Phys.
Lett. 159, 459-464 (l989).
Ab initio MO studies on structure and reactivity of transition metal hydroperoxides, K. Yamaguchi,
Y. Takahara, T. Fueno, I. Saito and T. Matsuura, " Medical, Biochemical and Chemical Aspects ofFree Radicals" (Ed. Niki, Elsevier Science Pub., Amsterdam). vol. II p 993-996 (l989).
Potential energy curves for transition metal dimers and complexes calculated by approximately
projected unrestricted Hartree-Fock and Moller-Plesset perturbation (APUMP) methods, Y.
Takahara, K. Yamaguchi and T. Fueno, Chem. Phys. Lett. 158, (3) 95-101 (l989).
Potential energy curves of fluorine, nitrogen and ethylene calculated by approximately projectedunrestricted Hartree-Fock and Moller-Plesset perturbation methods, Y. Takahara, K. Yamaguchi andT. Fueno, Chem. Phys. Lett. 157, 211-216 (1989).
CNDO/S-CI calculations of hyperpolarizabilities. II: Clusters of formaldehyde, urea andnitrobenzene, M. Nakano, K. Yamaguchi and T. Fueno, in Nonlinear Optics of Organic and
Semiconductors" (Ed. T. Kobayashi, Springer-Verlag, Berlin, 1989), 103-106.
CNDO/S-CI calculations of hyperpolarizabilities. I: Substituted benzenes,polyaza compounds andrelated species, M. Nakano, K. Yamaguchi and T. Fueno, in Nonlinear Optics of Organic and
Semiconductors" (Ed. T. Kobayashi, Springer-Verlag, Berlin, 1989), 98-102.
N-band Hubbard models for doped transition metal oxides. Cooperation of charge and spin
fluctuations for the high-Tc superconductivity, K. Yamaguchi, H. Namimoto, T. Fueno, S.
Yamamoto and K. Nasu. Physica C 162-164, 1333-1334 (l989).
Electronic structures of transition metal oxides by the two-band Hubbard model. Valence-bond fullCI study, K. Yamaguchi, M. Nakano, H. Namimoto and T. Fueno, in "Progress in high temperature
superconductivity-vol. 15,(Ed. Y. Murakami, World Scienticfic, London) 189-194 (l989).
A Four-band Hubbard model for doped CuO5 and related clusters. Populations of holes on apex
oxygens determined by the full VB CI method, K. Yamaguchi, H. Namimoto, M. Nakano and T.
Fueno Jpn. J. Appl. Phys. 28, (4) L672-L675 (l989).
Ab initio calculations of effective exchange integrals. Possibilities of superparamagnetic,
mictomagnetic and amorphous ferromagnetic states for aggregates of aromatic free radicals andpolymer radicals, K. Yamaguchi, H. Namimoto and T. Fueno, Mol. Cryst. Liq. Cryst. 176, 151-161(l989).
Ab initio MO studies of magnetic interactions and excitations for transition metal oxides andhalides, K. Yamaguchi, Y. Takahara, T. Fueno, MRS Intl. Mtg. on Adv. Mats vol 6, 585-590 (1989).
A two-band Hubbard model for clusters of doped copper oxides and other metal oxides: Populationsof holes and spin densities by the full VB CI method, K. Yamaguchi, M. Nakano, H. Namimoto andT. Fueno Jpn. J. Appl. Phys. 28, (3) L479-L482 (l989).
Extended Hubbard models for transition metal oxides and halides: Importance of spin and charge
fluctuations in charge transfer metals, K. Yamaguchi, M. Nakano, H. Namimoto and T. Fueno Jpn. J.
Appl. Phys. 27, (10) L1835-L1839 (l988).
A spin correction procedure for unrestricted Hartree-Fock and Moller-Plesset wavefunctions for
singlet diradicals and polyradicals, K. Yamaguchi, F. Jensen, A. Dorigo and K. N. Houk, Chem.
Phys. Lett. 149, 537-542 (l988).
Extended HF theory of chemical reactions III: Projected Moller-Plesset (PMP) perturbation
wavefunctions for transition structures of organic reactions, K. Yamaguchi, Y. Takahara, T. Fueno
and K. N. Houk, Theoret. Chim. Acta 73, 337-364 (l988).
Possible organic analogues to copper oxides: Applications of a J-model, K. Yamaguchi, Y. Takahara,
T. Fueno, K. Nakasuji and I. Murata, Jpn. J. Appl. Phys. 27, (5) L766-L769 (l988).
Ab initio MO studies on structure and reactivity of superoxo transition-metal complexes, K.
36

78
77
76
75
74
73
72
71
70
69
68
67
66
65
64
63
62
61
60

Yamaguchi, Y. Takahara and T. Fueno, " The role of Oxygen in Chemistry and Biochemistry" (EDs.
W. Ando and Y. Moro-oka, Elsevier Science Pub., Amsterdam) 263-268 (l988).
Ab initio MO studies of the hole delocalization in copper oxides and realted species: necessity ofthe extended Hubbard model, K. Yamaguchi, Y. Takahara, T. Fueno and K. Nasu. Jpn. J. Appl. Phys.
27, (4) L509-L512 (l988).
Remarkably high selectivity in photoisomerization of trithiazoles, I. Saito, T. Morii, S. Mori, K.
Yamaguchi and T. Matsuura, Tetrahedron Lett. 29 (32) 3963-3966 (l988).
A universal MO-VB approach to electron and spin correlations in copper-oxide clusters: Neel order,
spin fluctuation and high-Tc superconductivity, K. Yamaguchi and T. Fueno. Jpn. J. Appl. Phys.
27,(3) L393-L396 (l988).
Ab initio molecular orbital calculations of effective exchange integrals for transition metal oxides
and halides: strong superexchange integrals and high-Tc superconductivity, K. Yamaguchi, Y.
Takahara, T. Fueno and K. Nasu. Physica C 153-55, 1213-1214 (1988).
Preparation and properties of agglomerates containing Fe4S4 groups cross-linked by meta-or
para-benzenedithiolate ligands, N. Ueyama, T. Sugawara, A. Nakamura, K. Yamaguchi and T.
Fueno, Chem. Lett. 223-224 (l988).
Ab initio molecular orbital calculations of effective exchange integrals between transition metal
ions, K. Yamaguchi, T. Tsunekawa, Y. Toyoda and T. Fueno, Chem. Phys. Lett. 143, 371-376 (1988).
Ab initio MO studies on the correlation and spin correlation effects for copper-oxygen andcopper-halogen bonds in high-Tc copper oxide superconductors, K. Yamaguchi, Y. Takahara, T.
Fueno and K. Nasu. Jpn. J. Appl. Phys. 26, (12) L2037-L2040 (l987).
Ab initio MO calculations of effective exchange integrals between transition-metal ions via oxygen
dianions: Nature of the copper-oxygen bonds and superconductivity, K. Yamaguchi, Y. Takahara, T.
Fueno and K. Nasu. Jpn. J. Appl. Phys. 26, (8) L1362-L1364 (l987).
Ab initio and semiempirical MO calculations of intermolecular effective exchange integrals
between organic radicals. Designing of organic ferromagnet, ferrimagnet and ferromagnetic
conductors, K. Yamaguchi, Y. Toyoda, M. Nakano and T. Fueno, Synthetic Metals 19, 87-92 (l987).
A generalized MO (GMO) approach to unstable molecules with quasi-degenerate electronic ststes:
ab initio GMO calculations of intramolecular effective exchange integrals and designing of organic
magnetic polymers, K. Yamaguchi, Y. Toyoda and T. Fueno, Synthetic Metals 19,81-86 (l987).
Ring-selective photorearrangement of bithiazoles, I. Saito, T. Morii, Y. Okumura, S. Mori, K.
Yamaguchi and T. Matsuura, Tetrahedron Lett. 27 (52) 6385-6388 (l986).
Semiempirical molecular orbital (MO) calculations of the effective exchange integrals for sandwich
dimers of free radical species. Anti- and ferromagnetic spin couplings of organic free radicals, K.
Yamaguchi, T. Fueno, K. Nakasuji and I. Murata, Chem. Lett. 629-632 (l986).
Molecular orbital (MO) theory for magnetically interacting organic coumpounds. Ab initio MO
calculations of the effectiveexchange integrals for cyclophane-type carbene dimers, K. Yamaguchi,
H. Fukui and T. Fueno, Chem. Lett. 625-628 (l986).
Ab initio molecular orbital studies of structure and reactivity of transition metal-oxo compounds, K.
Yamaguchi, Y. Takahara and T. Fueno, "Applied Quantum Chem. "(Eds. V. H. Smith et al., D.
Reidel Pub. Com. Lancaster, l986) 155-184.
Charge-transfer interactions, exciplex formations and ionic dissociations in singlet oxygen reactions,
K. Yamaguchi, Y. Ikeda and T. Fueno, Tetrahedron 41, 2099-2107 (l985).
Electronic and geometrical structures of ethylene peroxy cation and anion radicals: mechanisms ofoxygenation reactions via electron transfers, K. Yamaguchi, "Oxygen Radicals in Chemistry andBiology" (Eds. W. Bors et. al., Walter de Gruyter & Co. Berlin) 65-75 (1984)
Symmetry and broken symmetry in molecular orbital (MO) descriptions of unstable molecules.
Generalized MO theoretical studies on 1,3-dipolar species, K. Yamaguchi, J. Mol. Structure(THEOCHEM) 103, 101-120 (l983)
Orbital symmetry, orbital stability and orbital pairing rules for organic reactions in the ground state,
K. Yamaguchi, Intern. J. Quant. Chem. 22, 459-484 (l982)
Two-stage concerted (TSC) mechanism for ene reaction between singlet molecular oxygen andolefins, K. Yamaguchi, "Oxygen and Oxyradicals in Chemistry and Biology" (Ed. by M. A. J.
37

59
58
57
56
55
54
53
52
51
50
49
48
47
46
45
44
43
42
41
40
39
38

Rodgers, Academic Press) 409-419 (1981).
Conformational control of reactivity and regioselectivity in singlet oxygen ene reactions:relationship to the rotational barriers of acyclic alkyl ethylenes, K. N. Houk, J. C. Williams, Jr., P. A.
Mitchell and K. Yamaguchi, J. Am. Chem. Soc. 102,(17) 949-951 (l981).
Theoretical studies of photo-oxidative cleavage reactions of nitrogen-activated C-C double bonds ofenamines, indoles and tryptamines, K. Yamaguchi, Intern. J. Quant. Chem. 20, 393-406 (l981).
MINDO/3 calculations of kinetic isotope effects in heterolysis of neopentyl alcohol, T. Ando, H.
Yamataka, S. Yabushita, K. Yamaguchi and T. Fueno, Bull. Chem. Soc. Jpn. 54, 3613 (l981).
On the mechanism of photooxygenation reactions: computational evidence against the diradical
mechanism of singlet oxygen ene reactions, K. Yamaguchi, S. Yabushita, T. Fueno and K. N. Houk,
J. Am. Chem. Soc. 102, 5043-5046 (l981).
On the concerted mechanism of the ene reaction of singlet oxygen with olefins. ab-initio MO study,
K. Yamaguchi, T. Fueno, I. Saito, and T. Matsuura, Tetrahedron Lett.(22) 749-752 (l981).
Geometry optimizations of the dioxetane, perepoxide and l,4-diradicals for the ethylene plus
molecular oxygen system: mechanism of photooxygenations of olefins, K. Yamaguchi, S. Yabushita
and T. Fueno, Chem. Phys. Lett. 78, (3) 572-576 (l981).
Zwitterionic mechanisms for photooxygenation reactions of N-activated C-C double bonds: fullgeometry optmizations of the diradical and zwitter-ionic intermediates by the ab-initio SCF method,
K. Yamaguchi, S. Yabushita and T. Fueno, Chem. Phys. Lett. 78, (3) 566-571 (l981).
Active reaction subsystem CI studies of peroxy free radicals. aminoperoxy radical (H2NO2), K.
Yamaguchi, and S. Iwata, Chem. Phys. Lett. 76, (2) 375-379 (l980).
Multireference (MR) configuration interaction (CI) approach for quasidegenerate systems, K.
Yamaguchi, Intern. J. Quant. Chem. S14, 269-284 (l980).
On the mechanism of ene reaction of electron-rich olefins with singlet oxygen. ab initio MO
calculation, K. Yamaguchi, T. Fueno, I. Saito, and T. Matsuura, Tetrahedron Lett.(21) 4087-4090(l980) .
Ab initio UHF and UHF-NO CI approaches for quasi-degenerate systems: methylene peroxide(CH2OO), K. Yamaguchi, S. Yabushita, T. Fueno, S. Kato, K. Morokuma and S. Iwata, Chem. Phys.
Lett. 71, (3) 563-568 (l980).
Geometry optimization of the ring-opened oxirane diradical: mechanism of the addition reaction of
the triplet oxygen atom to olefins, K. Yamaguchi, S. Yabushita, T. Fueno, S. Kato and K. Morokuma,
Chem. Phys. Lett. 70, 27-30 (l980).
Ab initio unrestricted Hartree Fock (UHF) and UHF-natural orbital CI studies of ozone, K.
Yamaguchi, Intern. J. Quant. Chem. 18, 101-106 (l980).
Configuration interaction (CI), coupled-cluster (CC) and many-body perturbation (MBPT)
approaches in the unrestricted Hartree-Fock-Slater (UHFS) model, K. Yamaguchi, Chem. Phys. Lett.
68, (2､3) 477-482 (l979).
Singlet unrestricted Hartree-Fock-Slater (UHFS) model forunstable metal-metal bonds, K.
Yamaguchi, Chem. Phys. Lett. 66, (2) 395-401 (l979)
Zwitterionic intermediates in enamine singlet oxygen reactions. Configuration-interaction studies of
the indole-singlet oxygen reactions, K. Yamaguchi, T. Fueno, I. Saito, and T. Matsuura, Tetrahedron
Lett. (36) 3433-3436 (l979).
Unrestricted Hartree-Fock (UHF) calculations of singlet and triplet diradicals: nitrene peroxide(HNOO), K. Yamaguchi, S. Yabushita and T. Fueno, J. Chem. Phys. 71, 2321-2322 (l979).
DODS natural orbital CI (DODS-NO CI) approach to the excited states of unstable molecules:
twisted substituted ethylenes, K. Yamaguchi, S. Yabushita, O. Minokawa and T. Fueno, Chem. Phys.
Lett. 59, (2) 303-307 (l978).
Generalized molecular orbital (GMO) theories of organic reaction mechanisms: orbital symmetry,
orbital stability and orbital pairing rules, K. Yamaguchi, Chem. Phys. 29, 117-139 (l978).
DODS natural orbital (NO) CI investigations of l,3-diradicals: CH2NHO, CH2OO and CH2CH2O, K.
Yamaguchi, K. Ohta, S. Yabushita and T. Fueno, J. Chem. Phys. 68, 4323-4325 (l978).
Distribution of odd electrons in ground-state molecules, K. Takatsuka, K. Yamaguchi, and T. Fueno,
Theoret. Chim. Acta 48, 175-183 (l978).
Heisenberg models of radical reactions II : Conservation of the local spin-permutation symmetry in
38

37
36
35
34
33
32
31
30
29
28
27
26
25
24
23
22
21
20
19
18
17
16
15
14

reactions of biradical species, Y. Yoshioka, K. Yamaguchi, and T. Fueno, Theoret. Chim. Acta 45,
1-20 (l978).
Instability of the restricted Hartree-Fock (RHF) solution for the triplet state, Y. Yoshioka, K.
Yamaguchi and T. Fueno, Mol. Phys. 35, 33-49 (l978).
Extended HF theory of chemical reactions II: symmetry properties of the EHF wavefunctions
constructed by the magnetically ordered general spin orbitals, K. Yamaguchi, Y. Yoshioka, K.
Takatsuka and T. Fueno, Theoret. Chim. Acta 48, 185-206 (l978).
Theoretical studies of free radical reactions-IV: selection rules, K. Yamaguchi, Chem. Phys. 25,
215-235 (l977).
Localized natural orbitals of unstable molecules: ozone, K. Yamaguchi, K. Ohta and T. Fueno,
Chem. Phys. Lett. 50, (2) 266-270 (l977).
Heisenberg models for radical reactions: Local spin (magnetic) symmetry conservations of biradical
species, K. Yamaguchi, Y. Yoshioka and T. Fueno, Chem. Phys. 20, 171-181 (l977).
Geometry optimizations of l,3-diradicals: ring-opened aziridine and ethylene oxide, K. Yamaguchi,
A. Nishio, S. Yabushita and T. Fueno, Chem. Lett. 1479-1482 (1977).
MO-theoretical characterization of organic reaction mechanisms-VII(2+2) reactions oforganometallic compounds, K. Tatsumi, K. Yamaguchi, and T. Fueno, J. Mol. Cat. 2, 437-452 (l977).
Electronic structures of dinitrogen pentaoxide, K. Okada, S. Yabushita, K. Yamaguchi and T. Fueno,
Chem. Lett. 1247-1250 (l977).
Molecular orbitals of antiaromatic molecules: cyclic polymethynes (CH)3 and (CH)4, K.
Yamaguchi, A. Nishio and T. Fueno, Chem. Lett. 971-974 (l977).
Geometry optimizations of unstable intermediates by the generalized Hartree-Fock (GHF) method,
K. Yamaguchi, A. Nishio, S. Yabushita and T. Fueno, Chem. Phys.Lett. 53 (1) 109-114 (1977).
Diradical and zwitterionic intermediates in the excited state, K. Yamaguchi and T. Fueno, Chem.
Phys. 23, 375-386 (l977).
Generalized HF natural-orbital configuration-interaction (GHF-NO CI) approach to unstablemolecule: trimethylene, K. Yamaguchi, K. Ohta, S. Yabushita and T. Fueno, Chem. Phys. Lett. 49,(3) 555-559 (l977).
The spin-optimized SCF general spin orbitals. Theoretical formulation, K. Takatsuka, S. Nagase, K.
Yamaguchi and T. Fueno, J. Chem. Phys. 67, (6) 2527-2536 (l977).
Interrelationships between the effective Hamiltonians for the H3 radical, K. Yamaguchi, Y.
Yoshioka and T. Fueno, Chem. Phys. Lett. 46,(2) 360-365 (l977)
Correlation effects in singlet biradical species, K. Yamaguchi and T. Fueno, Chem. Phys. 19, 35-42(l977)On the mechanisms of aromatic substitution reactions, T. Takabe, K. Takenaka, K. Yamaguchi, andT. Fueno, Chem. Phys. Lett. 44,(1) 65-69 (l976).
Electron-transfer biradical intermediates in ground-state reactions, T. Takabe and K. Yamaguchi,
Chem. Phys. Lett. 40,(2) 347-352 (l976).
Electronic configuration analysis of molecular deformations, T. Okada, S. Nagase, K. Yamaguchi
and T. Fueno, Bull. Chem. Soc. Jpn. 49, 2377-2378 (l976).
MO-theoretical characterization of organic reaction mechanisms-VI Outer 3d orbital participation in
the reactions of sulphur containing compounds, K. Tatsumi, Y. Yoshioka, K. Yamaguchi, and T.
Fueno, Tetrahedron 32, 1705-1711 (l976).
Spin-symmetry forbidden properties of free-radical cycloadditions, K. Yamaguchi and T. Fueno,
Chem. Phys. Lett. 38,(1) 52-56 (l976).
The instability conditions of the restricted HF solutions in the doublet state, K. Yamaguchi and T.
Fueno, Chem. Phys. Lett. 38, (1) 47-51 (l976).
The unrestricted HF theory of chemical reactions. V The reaction of three hydrogens in isosceles
triangular conformation, K. Yamaguchi and H. Fukutome, Prog. Theoret. Phys. 54, 1599-1615(l975).
An MO-theoretical characterization of organic reaction mechanisms-VTransition metal catalyzed(2+2) reactions, K. Tatsumi, K. Yamaguchi and T. Fueno, Tetrahedron 31, 2899-2904 (l975).
Spin-symmetry conservation rule in free radical reactions, K. Yamaguchi, Chem. Phys. Lett. 34,(3)
39

13
12
11
10
9
8
7
6
5
4
3
2
1

434-437 (l975).
Electronic structures of antiaromatic molecules, K. Yamaguchi, Chem. Phys. Lett. 35,(2) 230-235(l975).
The electronic structures of biradicals in the unrestricted Hartree-Fock approximation. K.
Yamaguchi, Chem. Phys. Lett. 33, 330-335 (l975).
General spin structures of organic radicals, K. Yamaguchi, Chem. Phys. Lett. 30,(2) 288 (l975.
Selection rules in free radical reactions, K. Yamaguchi, Chem. Phys. Lett. 28,(1) 93-97 (l974).
An MO-theoretical characterization of organic reaction mechanisms-IVThermal (2+2) reactions, T.
Okada, K. Yamaguchi and T. Fueno, Tetrahedron 30, 2293-2300 (l974).
Mechanistic characterization of the thermal ring-opening of three-membered cyclic compounds, K.
Yamaguchi and T. Fueno, Chem. Phys. Lett. 22, (3) 471-475 (l973).
Mechanisms of the reactions of singlet molecular oxygen with olefins, K. Yamaguchi, T. Fueno and
H. Fukutome, Chem. Phys. Lett. 22, (3) 466-470 (l973).
A molecular-orbital theoretical classification of singlet ground-state molecules, K. Yamaguchi, T.
Fueno and H. Fukutome, Chem. Phys. Lett. 22, (3) 461-465 (l973).
An intermolecular perturbation approach to the cycloaddition ofcarbenes toward olefins.
Reaction paths and stereoselectivity, T. Fueno, S. Nagase, K. Tatsumi and K. Yamaguchi, Theoret.
Chim. Acta 26, 43-54 (l972).
Comparison of the electronic spectra of geometrical isomers.III. p-substituted styrenes, T. Fueno, K.
Yamaguchi and Y. Naka, Bull. Chem. Soc. Jpn. 45, 3294-3300 (l972).
Comparison of the electronic spectra of geometrical isomers.II. 1,2-disubstituted ethylenes, T.
Fueno and K. Yamaguchi, Bull. Chem. Soc. Jpn. 45, 3290-3293 (l972).
Electronic spectra of 1-substituted and l,4-disubstituted l,3-butadiene.Comparisons between
geometrical isomers, T. Fueno and K. Yamaguchi, J. Am. Chem. Soc. 94, 1119-1125 (l972).
Modified INDO calculations of the electronic structure of organic molecules I. Electronic excitationenergies of some carbonyl compounds and conjugated dienes, K. Yamaguchi and T. Fueno , Bull.
Chem. Soc. Jpn. 44, 43-48 (l971).

I. Books (in Japanese)(3) 錯体化学選書１０「金属錯体の量子・計算化学」（山口 兆他編、三共出版、2014）(2) 物性量子化学入門（山口 兆他編、講談社サイエンティフィク、２００４）(1) 「コンピュ-ターはよい化学者」西村 肇、山口 兆、吉田元二 （東京化学同人）1988
年

II. Reviews (in Japanese)(71)「分子磁性の量子化学理論」（分子磁性の新展開，日本化学会編、化学同人、２０１４）
p30-p37.
(70) 化学反応における対称性の破れの理論（５）—光合成システム II の酸素発生サイトにおける水分解反応の学理解明—山口 兆、庄司光男、磯辺 寛、山中秀介、豊田研究報告、66 (2013)
1-20.
(69) 化学反応における対称性の破れの理論（４）—光合成システム II の結晶構造と CaMn4O5
クラスターの理論計算—山口 兆、庄司光男、斎藤 徹、磯辺 寛、山中秀介、豊田研究報
告、65, 9-19 (2012).
(68) 山中秀介、山口 兆、計算化学における多階層連結コンピューティング（エネルギー科学
における多階層連結コンピューティング（国際高等研、2011）p155-205.
(67) 山口 兆、Broken-Symmetry 法の発展、化学のブレークスルー （化学同人, 2011）p177-182.
40

(66) 化学反応における対称性の破れの理論（３）—光合成マンガンクラスターの構造と電子状態—山口 兆、斎藤 徹、磯辺 寛、山中秀介、豊田研究報告、64, 37-51 (2011).
(65) Broken Symmetry 法の発展—マンガン酸化物クラスターの水分解酸素発生機構—山口 兆,
別冊化学 化学のブレークスルー[理論化学編] 62, 105-111 (2010).
(64) 化学反応における対称性の破れの理論（２）—化学発光における電子移動機構の理論的解
明—山口 兆、鷹野 優、磯辺 寛、山中秀介、豊田研究報告、63, 71-77 (2010).
(63) 化学反応における対称性の破れの理論（１）—酸素分子のエチレンへの付加反応再訪—山口 兆、磯辺 寛、山中秀介、豊田研究報告、62, 105-111 (2009).
(62) 分子磁性の理論（16）BEC から BCS へのクロスオーバーと高温超伝導発現機構、川上貴資、
北河康隆、山木大輔、山口 兆、長尾秀実、固体物理 41, 157 (2006).
(61) 分子磁性の理論（15）p-d ネットワークシステムによるガス吸蔵と一次元系の形成、川上貴資,山口 兆、高見澤聡、森 和亮、固体物理、41, 85 (2005).
(60) 分子磁性の理論（14）CuO と等電子的な p-d、p-R および関連物質系の分子設計、川上貴資, 山中秀介、奥村光隆、山口 兆、固体物理、40, 931-946 (2005).
(59) 分子磁性の理論（13）有機強磁性高分子および有機強磁性金属の分子設計、川上貴資、三谷昌輝、山中秀介、奥村光隆、山口 兆、固体物理、40, 855-869 (2005)(58) 分子磁性の理論（12）MX, MMX 錯体における金属ー金属間相互作用の理論、北河康隆, 山
中秀介、西野正理、奥村光隆、山口 兆、固体物理 40, 559-569 (2005).
(57) 分子磁性の理論（11）金属ー金属（M ー M）結合の理論と強相関電子系への展開、北河康
隆, 山中秀介、西野正理、奥村光隆、山口 兆、固体物理 40, 471-483 (2005).
(56) 分子磁性の理論（10）原子、分子系で用いられるている KST-DFT Hybrid DFT の基礎、山中秀介、北河康隆、奥村光隆、山口 兆、固体物理 40, 389-405 (2005).
(55) 分子磁性の理論（９）低遮蔽則とフント則再訪、山中秀介、北河康隆、奥村光隆、山口 兆、
固体物理 40, 315-325 (2005).
(54) 分子磁性の理論（８）化学結合理論と運動交換相互作用再訪、山中秀介、奥村光隆、山口 兆、
固体物理 40, 251-260（2005）.
(53) 分子磁性の理論（７）遺伝的アルゴリスムのモンテカルロ法への導入、小田彰史、北河康
隆、重田育照、長尾秀実、奥村光隆、山口 兆、固体物理 40,163-175（2005）.
(52) 分子磁性の理論（６）遺伝的アルゴリスムのスピンクラスターへの適用、小田彰史、北河康隆、奥村光隆、山口 兆、固体物理 40, 79-93（2005）.
(51) 分子磁性の理論（５）遺伝的アルゴリスムのスピンクラスターへの適用、小田彰史、北河康隆、奥村光隆、山口 兆、固体物理 39, 907-917（2004）.
(50) 分子磁性の理論（４）CASDFT 法による磁気的相互作用の理論計算、山中秀介、武田 亮、
山口 兆、固体物理 39, 585-597（2004）.
(49) 分子磁性の理論（３）完全 CI 型波動関数法による有機磁性体の解析、山中秀介、奥村光隆、
川上貴資、山口 兆、固体物理 39, 509-519（2004）.
(48) 分子磁性の理論（２）一般化スピン軌道を用いる密度汎関数法による磁気的相互作用の理論計算、山中秀介、山木大輔、山口 兆、固体物理 39, 437-445（2004）.
(47) 分子磁性の理論（１）一般化スピン軌道を用いるハートレーフォック法による磁気的相互作用の理論計算、山中秀介、山木大輔、山口 兆、固体物理 39, 359-368（2004）.
(46) 「分子磁性、分子磁性金属の理論設計」、川上貴資、山口 兆、ナノ IT 時代の分子機能材
料と素子開発、NTS、東京
p226-235 (2004)(45) 「磁性」、川上貴資、山口 兆、実験化学講座「計算化学」丸善、東京 p235-256 (2004).
(44) 集積型金属錯体の電子構造理論（大川他編 集積型金属錯体の科学、化学同人、２００３）
p241-250(43) 物性量子化学の基礎と展開、先端化学シリーズ IV、日本化学会編、丸善（2003）(42) 強電子相関系への量子化学的アプローチ、川上貴資、山口 兆､長尾秀実、固体物理 36,
665-677（2001）.
41

(41) 分子軌道法を用いるπ電子系機能分子の設計、山口 兆､中野雅由､森 和亮､季刊化学総説３５（1998）(40) スピン整列規則の理論と計算、分子磁性（伊藤公一編、学会出版センター、１９９６）山口 兆、川上貴資、山木大輔、ｐ13-23.
(39) 有機磁性材料：理論、奥村光隆、森 和亮、山口 兆、分子機能材料と素子開発 206-217,1994
年(38) 理論的概説と物質設計、中野雅由､山口 兆､実験化学講座 12 巻 3 章 1 節 1 項､p123 ー p147
（1993）(37) 1993 年の化学 非摂動論的方法に基づく強度依存非線形感受率の計算、中野雅由､山口 兆､
化学､48､11 号､76 ー 77､1993 年 11 月
(36) 材料設計のための分子軌道計算、中野雅由､山口 兆､大田浩二､｢光学材料ハンドブックー材
料別製造法と評価技術」(リアライズ社) p141-p163（1992）(35) 化学反応素過程の解析と反応速度理論、山口 兆、「新体系化学工学」８巻、４章. p145-p189、
オーム社（1992）(34) 計算はどこまでできるか、山口 兆､田中 白告 ､吉田 健､季刊化学総説｢非線形光学のための有機材料｣､No.15, 43-55, 1992 年 7 月(33) 有機電子材料、山口 兆､コンピュータケミストリーによる材料開発革新のための調査研究
会報告書､III.6 ー 1､127-129､1992 年 3 月(32) 混 合 原 子 価 錯 体 、 山 口 兆 ､ 田 中 ､ 川 村 恭 範 ､ 季 刊 化 学 総 説 ｢ 無 機 量 子 化 学 ｣ ､ No.13,
138-148,1991 年 8 月(31) 機能物質の基礎設計、山口 兆､奥村光隆､真木 淳､野呂武司､旭ガラス財団研究報告､58､127-132､1991 年 7 月(30) 分子設計と人材養成、田中 白告､山口 兆､化学工学 55 巻 7 号､523-524､1991 年(29) スピンを機能源とする有機材料、山口 兆、機能材料、１０、(5）23 ー 29 (1990)(28) 「複合材料設計」I 高温超伝導物質、山口 兆、６章、「分子化学工学」（槙書店、1989）
p91-p106(27) 超伝導材料、山口 兆、「新材料開発のためのコンピュウターケミストリー入門」III 部 ４章（田辺和俊編、化学工業日報社、1989）p180-p230(26) 「局在電子スピンを機能源とする高分子」山口 兆、６章、「電子光機能性高分子」（吉野勝
美編、講談社サイエンティフィク、1989）(25) 「機能を持つ分子の設計」山口 兆、「分子設計のための量子化学」、２部 ４章（西本吉助
ら編、講談社サイエンティフィク、1989）(24) 強磁性挙動を示す高分子の可能性、山口 兆、波元英夫、笛野高之、高分子加工 ３８、315
ー 319 (l989).
(23) Ab initio 計算による銅酸化物クラスターの電子状態、山口 兆、山本茂義、那須奎一郎、固体物理、24, 350 ー 358 (1989).
(22) 新機能性材料の設計、山口 兆、「８９先端科学.技術開発年鑑」 213 ー 217 (l989).
(21) 設計の理論（物性）、山口 兆、那須奎一郎、諸熊奎治、「分子設計技術」 27 ー 33 (l989). 2(20) 異常原子価酸化物の電子状態と高温超伝導機構、山口 兆､季刊化学総説「珍しい原子価状態」､No.3, 25-35, 1988 年 11 月
(19) 有機非線計光学材料の分子設計（上）、中野雅由、山口 兆、笛野高之、機能材料、８(7)、54 ー 63 (1988).
(18) 有機非線計光学材料の分子設計（下）、中野雅由、山口 兆、笛野高之、機能材料、８(8)、48 ー 61 (1988).
(17) 異常原子価の電子状態と超伝導理論、山口 兆、季刊化学総説 No. 3, 25 ー 35 (l988).
(16) 強磁性有機ポリマー（機能材料としての可能性を検討する）、木下 実、伊藤公一、岩村 秀、
蒲池幹治、山口 兆、NIKKEI NEW MATERIALS , 82 ー 92 (l987, 8.3).
(15) 合成磁性体ーその合成と物性ー、山口 兆、機能材料、７、５ー９ (1987).
42

(14) 分子化学工学（I）分子設計および微視的操作、山口 兆、化学工学、５１、441 ー 446 (l987).
(13) 分子化学工学（II）分子集団設計および分子配列、積層技術、山口 兆、化学工学、５１、513 ー 518 (l987).
(12) 分子化学工学（III）分子システム設計および物質設計支援システム、山口 兆、化学工学、
５１、603 ー 609 (l987).
(11) 高温超伝導のメカニズムをさぐる、山口 兆、中野雅由、笛野高之、化学、42, 583 ー 589(l987).
(10) 有機非線計光学材料を設計する、山口 兆、中野柾由、笛野高之、化学、42, 757 ー 761 (l987).
(9)
分子化学工学と人工知能、山口 兆、天白誠一、笛野高之、ケミカルエンジニアリング、
29 ー 33 (l987.9)(8) 有機磁性体の分子設計、山口 兆、豊田泰之、笛野高之、機能材料、6、47 ー 55 (1986).
(7) 有機物質に磁性を持たせるースピン整列則からみた有機磁性体の可能性、山口 兆、豊田泰之、笛野高之、化学、41, 585 ー 589 (l986).
(6) 有機機能材料の分子設計ー量子化学と物性理論の接点、山口 兆、笛野高之、化学、41, 372
ー 377 (l986).
(5) 機能性分子の量子化学設計、山口 兆、笛野高之、「精密化学工学に関する研究」５章(l986).
(4) 分離場の量子化学設計ー分子認識とシュミュレーション、山口 兆、「精密化学工学に関する研究」８章 (l986).
(3) システム設計への計算機利用、山口 兆、西谷紘一、「精密化学工学に関する研究」１４章(l986).
(2) 混合原子価錯体の化学結合、山口 兆、量子化学最前線 19 ー 29 (l985).
(1) 一重項酸素の反応性と反応機構、山口 兆、「分子軌道理論から見た有機化学反応」 化学
総説 No.1 292 ー 311 (1973).

43