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51

Theoretical studies on ferromagnetic behavior of [Cr(C5(CH3)5)2]+[TCNE]− and [Mn(C5(CH3)5)2]+[TCNQ]−

Kenichi Koizumi, Mitsuo Shoji, Yasutaka Kitagawa, Ryo Takeda, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

Year:

2007

Language:

english

File:

PDF, 975 KB

english, 2007

52

Theoretical studies of d–d magnetic interaction in organic superconductors

Mao Takenaka, Youhei Nishimura, Takashi Kawakami, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

Year:

2007

Language:

english

File:

PDF, 676 KB

english, 2007

53

A GSO–HDFT study of noncollinear spin structures of [2Fe–2S] cluster

Mitsuo Shoji, Kenichi Koizumi, Ryo Takeda, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

Year:

2007

Language:

english

File:

PDF, 576 KB

english, 2007

54

Theoretical studies of radical spin arrangements in the cavity of nano-porous complexes

Takashi Kawakami, Satoshi Takamizawa, Mao Takenaka, Yohei Nishimura, Yasutaka Kitagawa, Mitsutaka Okumura, Wasuke Mori, Kizashi Yamaguchi

Journal:

Year:

2007

Language:

english

File:

PDF, 970 KB

english, 2007

55

Theoretical calculations of the pressure effect for the β-phase of p-NPNN

Mitsutaka Okumura, Yasutaka Kitagawa, Takashi Kawakami, Kizashi Yamaguchi

Journal:

Year:

2009

Language:

english

File:

PDF, 356 KB

english, 2009

56

Theoretical calculations of magnetic properties of the α-, β-, γ- and δ-phases of p-NPNN

Mitsutaka Okumura, Yohei Nishimura, Yasutaka Kitagawa, Takashi Kawakami, Kizashi Yamaguchi

Journal:

Year:

2009

Language:

english

File:

PDF, 754 KB

english, 2009

57

Theory of chemical bonds in metalloenzymes XII: Electronic and spin structures of metallo–oxo and isoelectronic species and spin crossover phenomena in oxygenation reactions

Kizashi Yamaguchi, Mitsuo Shoji, Hiroshi Isobe, Syusuke Yamanaka, Jiro Shimada, Yasutaka Kitagawa, Mitsutaka Okumura

Journal:

Year:

2009

Language:

english

File:

PDF, 1.21 MB

english, 2009

58

Theoretical studies of the effect of orientation of ligands and spin contamination error on the chemical bonding in the FeO2 core in oxymyoglobin

Toru Saito, Yusuke Kataoka, Yasuyuki Nakanishi, Toru Matsui, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 633 KB

english, 2010

59

DFT studies of interaction between O2 and Au clusters. The role of anionic surface Au atoms on Au clusters for catalyzed oxygenation

Mitsutaka Okumura, Yasutaka Kitagawa, Masatake Haruta, Kizashi Yamaguchi

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 97 KB

english, 2001

60

A molecular dynamics simulation of the fullerene formation process

Yasutaka Yamaguchi, Shigeo Maruyama

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 324 KB

english, 1998

61

A molecular dynamics demonstration of annealing to a perfect C60 structure

Shigeo Maruyama, Yasutaka Yamaguchi

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 357 KB

english, 1998

62

Theoretical studies of the effective exchange interactions and photoinduced magnetism in manganese and copper di(4-pyridyl)carbene complexes

Yu Takano, Tomohisa Soda, Yasutaka Kitagawa, Yasunori Yoshioka, Kizashi Yamaguchi

Journal:

Chemical Physics Letters

Year:

1999

Language:

english

File:

PDF, 179 KB

english, 1999

63

Spin-mediated superconductivity in cuprates, organic conductors and π–d conjugated systems

Kizashi Yamaguchi, Yasutaka Kitagawa, Taku Onishi, Hiroshi Isobe, Takashi Kawakami, Hidemi Nagao, Satoshi Takamizawa

Journal:

Coordination Chemistry Reviews

Year:

2002

Language:

english

File:

PDF, 459 KB

english, 2002

64

Theoretical investigation on the magnetic interaction of the tetrathiafulvalene–nitronyl nitroxide stacking model: possibility of organic magnetic metals and magnetic superconductors

Fumitake Matsuoka, Yoshifumi Yamashita, Takashi Kawakami, Yasutaka Kitagawa, Yasunori Yoshioka, Kizashi Yamaguchi

Journal:

Year:

2001

Language:

english

File:

PDF, 453 KB

english, 2001

65

Theoretical study of the magnetic interaction for M–O–M type metal oxides. Comparison of broken-symmetry approaches

Taku Onishi, Yu Takano, Yasutaka Kitagawa, Takashi Kawakami, Yasunori Yoshioka, Kizashi Yamaguchi

Journal:

Year:

2001

Language:

english

File:

PDF, 385 KB

english, 2001

66

Theoretical studies of strong direct magnetic interactions of 5-methyl-1,2,4-triazole nitronylnitroxide

Takashi Kawakami, Yasutaka Kitagawa, Fumitake Matsuoka, Yoshifumi Yamashita, Kizashi Yamaguchi

Journal:

Year:

2001

Language:

english

File:

PDF, 506 KB

english, 2001

67

Theoretical studies on magnetic interactions of the metal dimers and their acetate complexes

Yasutaka Kitagawa, Takashi Kawakami, Yasunori Yoshioka, Kizashi Yamaguchi

Journal:

Year:

2001

Language:

english

File:

PDF, 261 KB

english, 2001

68

Theoretical studies of spin arrangement of adsorbed organic radicals in metal-organic nanoporous cavity

Takashi Kawakami, Satoshi Takamizawa, Yasutaka Kitagawa, Tadashi Maruta, Wasuke Mori, Kizashi Yamaguchi

Journal:

Year:

2001

Language:

english

File:

PDF, 405 KB

english, 2001

69

Magnetic effective density functional studies on electronic states of Cr2(pyphos)4 and Pt2Cr2(pyphos)4(CH3)4

Yasutaka Kitagawa, Shuhei Nakano, Takashi Kawakami, Kazushi Mashima, Kizashi Yamaguchi

Journal:

Year:

2003

Language:

english

File:

PDF, 283 KB

english, 2003

70

Hybrid DFT study of electronic structure on quasi-one-dimensional halogen-bridged binuclear metal complexes (MMX)

Shuhei Nakano, Yasutaka Kitagawa, Takashi Kawakami, Kizashi Yamaguchi

Journal:

Year:

2003

Language:

english

File:

PDF, 495 KB

english, 2003

71

Theoretical studies of molecule-based magnetic conductors

Kizashi Yamaguchi, Takashi Kawakami, Takeshi Taniguchi, Shuhei Nakano, Yasutaka Kitagawa, Hidemi Nagao, Tadafumi Ohsaku, Ryo Takeda

Journal:

Year:

2003

Language:

english

File:

PDF, 352 KB

english, 2003

72

Theoretical studies on magnetic interactions in many types of organic donor salts: BEDT-TTF, BETS, TMTTF and TMTSF

Takashi Kawakami, Takeshi Taniguchi, Shuhei Nakano, Yasutaka Kitagawa, Kizashi Yamaguchi

Journal:

Year:

2003

Language:

english

File:

PDF, 737 KB

english, 2003

73

An observation of further splitting of the new fine-structure in magneto-optical spectra of CuO

Taizo Masumi, Yasutaka Imanaka, Kanji Takehana, Hiroyuki Yamaguchi, Giyuu Kido

Journal:

Physica B: Condensed Matter

Year:

2001

Language:

english

File:

PDF, 171 KB

english, 2001

74

Induction of IRF-3/-7 kinase and NF-κB in response to double-stranded RNA and virus infection: common and unique pathways

Tomokatsu Iwamura, Mitsutoshi Yoneyama, Kazumi Yamaguchi, Wakako Suhara, Wakana Mori, Kazutaka Shiota, Yasutaka Okabe, Hideo Namiki, Takashi Fujita

Journal:

Year:

2001

Language:

english

File:

PDF, 516 KB

english, 2001

75

Fabrication of solar cell with CuInSe2/high Ga/III ratio Cu(In,Ga)Se2 absorber by sequential evaporation from ternary compounds

Toshiyuki Yamaguchi, Yasutaka Asai, Koji Yufune, Shigetoshi Niiyama, Toshito Imanishi

Journal:

physica status solidi (c)

Year:

2009

Language:

english

File:

PDF, 167 KB

english, 2009

76

N-band Hubbard models II: Cooperative mechanisms of electron–phonon, electron correlation, and many-band effects toward high-Tc superconductors

Kizashi Yamaguchi, Daisuke Yamaki, Yasutaka Kitagawa, Masahiro Takahata, Takashi Kawakami, Tadafumi Ohsaku, Hidemi Nagao

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 334 KB

english, 2003

77

Theoretical studies on field-induced superconductivity in molecular crystals

Hidemi Nagao, Yasutaka Kitagawa, Takashi Kawakami, Takashi Yoshimoto, Hiroaki Saito, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 211 KB

english, 2001

78

Possibilities of molecular magnetic metals and high Tc superconductors in field effect transistor configurations

Takashi Kawakami, Yasutaka Kitagawa, Fumitake Matsuoka, Yoshifumi Yamashita, Hiroshi Isobe, Hidemi Nagao, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 460 KB

english, 2001

79

Possibilities of molecule-based spintoronics of DNA wires, sheets, and related materials

Takashi Kawakami, Takeshi Taniguchi, Tomohiro Hamamoto, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 304 KB

english, 2005

80

Quantum spin correction scheme for ab initio spin-unrestricted solutions: Multiple bonds case

Shusuke Yamanaka, Ryo Takeda, Mitsuo Shoji, Yasutaka Kitagawa, Hiroaki Honda, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 221 KB

english, 2005

81

Theory of chemical bonds in metalloenzymes III: Full geometry optimization and vibration analysis of ferredoxin-type [2Fe–2S] cluster

Mitsuo Shoji, Kenichi Koizumi, Takeshi Taniguchi, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 556 KB

english, 2007

82

Theory of chemical bonds in metalloenzymes IV: Hybrid-DFT study of Rieske-type [2Fe2S] clusters

Mitsuo Shoji, Kenichi Koizumi, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 634 KB

english, 2007

83

Geometry optimization method based on approximate spin projection and its application to F2, CH2, CH2OO, and active site of urease

Yasutaka Kitagawa, Toru Saito, Masahide Ito, Yasuyuki Nakanishi, Mitsuo Shoji, Kenichi Koizumi, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 205 KB

english, 2007

84

Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of the ribonucleotide reductase and the related species

Mitsuo Shoji, Hiroshi Isobe, Yu Takano, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2007

Language:

english

File:

PDF, 602 KB

english, 2007

85

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, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 772 KB

english, 2008

86

DFT study for the heterojunction effect in the precious metal clusters

Mitsutaka Okumura, Masahiro Kinoshita, Hirotaka Yabushita, Yasutaka Kitagawa, Takashi Kawakami, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 285 KB

english, 2008

87

Theory of chemical bonds in metalloenzymes XI: Full geometry optimization and vibration analysis of porphyrin iron-oxo species

Mitsuo Shoji, Hiroshi Isobe, Toru Saito, Yasutaka Kitagawa, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 666 KB

english, 2008

88

BS DFT and BS HDFT studies of CrCr sextuple bond from the viewpoint of electron correlation effects

Yasutaka Kitagawa, Yasuyuki Nakanishi, Toru Saito, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 385 KB

english, 2009

89

Theory of chemical bonds in metalloenzymes XIII: Singlet and triplet diradical mechanisms of hydroxylations with iron-oxo species and P450 are revisited

Kizashi Yamaguchi, Syusuke Yamanaka, Hiroshi Isobe, Mitsuo Shoji, Toru Saito, Yasutaka Kitagawa, Mitsutaka Okumura, Jiro Shimada

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 502 KB

english, 2009

90

Estimation of effective exchange integral value of polyradical systems based on the band calculation

Yasuyuki Nakanishi, Yasutaka Kitagawa, Toru Saito, Yusuke Kataoka, Toru Matsui, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 346 KB

english, 2009

91

Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins

Toru Saito, Yusuke Kataoka, Yasuyuki Nakanishi, Toru Matsui, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 191 KB

english, 2009

92

Approximately spin-projected Hessian for broken symmetry method and stretching frequencies of F2 and singlet O2

Yasutaka Kitagawa, Toru Saito, Yasuyuki Nakanishi, Yusuke Kataoka, Mitsuo Shoji, Kenichi Koizumi, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 212 KB

english, 2009

93

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

Kizashi Yamaguchi, Syusuke Yamanaka, Jiro Shimada, Hiroshi Isobe, Toru Saito, Mitsuo Shoji, Yasutaka Kitagawa, Mitsutaka Okumura

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 904 KB

english, 2009

94

Sequence-dependent proton-transfer reaction in stacked GC pair III: The influence of proton transfer to conductivity

Yasuyuki Nakanishi, Toru Matsui, Yasuteru Shigeta, Yasutaka Kitagawa, Toru Saito, Yusuke Kataoka, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 358 KB

english, 2010

95

UNO- and ULO-MRCC(Mk), AP-UCC and AP-UBD approaches to diradical systems

Satomich Nishihara, Shusuke Yamanaka, Tohru Saito, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 955 KB

english, 2010

96

Theory of chemical bonds in metalloenzymes. XIV. Correspondence between magnetic coupling mode and radical coupling mechanism in hydroxylations with methane monooxygenase and related species

Toru Saito, Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Yasutaka Kitagawa, Satoru Yamada, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 1.07 MB

english, 2010

97

Theory of chemical bonds in metalloenzymes. XV. Local singlet and triplet diradical mechanisms for radical coupling reactions in the oxygen evolution complex

Kizashi Yamaguchi, Mitsuo Shoji, Toru Saito, Hiroshi Isobe, Satomichi Nishihara, Kenichi Koizumi, Satoru Yamada, Takashi Kawakami, Yasutaka Kitagawa, Shusuke Yamanaka, Mitsutaka Okumura

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 658 KB

english, 2010

98

Analytical and ab initio studies of effective exchange interactions, polyradical character, unpaired electron density, and information entropy in radical clusters (R)N: Allyl radical cluster (N=2–10) and hydrogen radical cluster (N=50)

Kizashi Yamaguchi, Takashi Kawakami, Yu Takano, Yasutaka Kitagawa, Yoshifumi Yamashita, Harunori Fujita

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 274 KB

english, 2002

99

Surface smoothing of single-crystal diamond by high-speed cluster impacts with and without reactive erosion

Ralf Krämer, Yasutaka Yamaguchi, Jürgen Gspann

Journal:

Surface and Interface Analysis

Year:

2004

Language:

english

File:

PDF, 1.03 MB

english, 2004

100

Dip coating of PT, PZ and PZT films using an alkoxide-diethanolamine method

Yasutaka Takahashi, Yoshihiro Matsuoka, Kouichi Yamaguchi, Michiyasu Matsuki, Keisuke Kobayashi

Journal:

Journal of Materials Science

Year:

1990

Language:

english

File:

PDF, 437 KB

english, 1990

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