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1

Electronic and spin structures of manganese clusters in the photosynthesis II system

Hiroshi Isobe, Mitsuo Shoji, Kennichi Koizumi, Yasutaka Kitagawa, Shusuke Yamanaka, Seiki Kuramitsu, Kizashi Yamaguchi

Journal:

Year:

2005

Language:

english

File:

PDF, 360 KB

english, 2005

2

Search for the ground states of Ising spin clusters by using the genetic algorithms

Akifumi Oda, Hidemi Nagao, Yasutaka Kitagawa, Yasuteru Shigeta, Mitsuo Shoji, Hiroya Nitta, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 150 KB

english, 2005

3

Theory of chemical bonds in metalloenzymes. XVII. Symmetry breaking in manganese cluster structures and chameleonic mechanisms for the OO bond formation of water splitting reaction

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

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 1.16 MB

english, 2012

4

XPS and NEXAFS studies of VUV/O3-treated aromatic polyurea and its application to microchip electrophoresis

Shinohara, H., Nakahara, A., Kitagawa, F., Takahashi, Y., Otsuka, K., Shoji, S., Ohara, O., Mizuno, J.

Journal:

IET Nanobiotechnology

Year:

2011

Language:

english

File:

PDF, 431 KB

english, 2011

5

Microdialysis in the Neurocritical Care Unit

Kitagawa, Ryan, Yokobori, Shoji, Mazzeo, Anna T., Bullock, Ross

Journal:

Neurosurgery Clinics of North America

Year:

2013

Language:

english

File:

PDF, 760 KB

english, 2013

6

Theory of chemical bonds in metalloenzymes XIX: labile manganese oxygen bonds of the CaMn 4 O 5 cluster in oxygen evolving complex of photosystem II

Yamaguchi, K., Yamanaka, S., Shoji, M., Isobe, H., Kitagawa, Y., Kawakami, T., Yamada, S., Okumura, M.

Journal:

Molecular Physics

Year:

2014

Language:

english

File:

PDF, 805 KB

english, 2014

7

[IEEE 2011 IEEE International Conference on Nano/Micro Engineered and Molecular Systems (NEMS) - Kaohsiung, Taiwan (2011.02.20-2011.02.23)] 2011 6th IEEE International Conference on Nano/Micro Engineered and Molecular Systems - NEXAFS and XPS studies of VUV/O3 treated aromatic polyurea for high-speed electrophoresis microchips

Shinohara, H., Nakahara, A., Shoji, S., Mizuno, J., Takahashi, Y., Kitagawa, F., Otsuka, K., Ohara, O.

Year:

2011

Language:

english

File:

PDF, 179 KB

english, 2011

8

SPIE Proceedings [SPIE Photomask and Next Generation Lithography Mask Technology XI - Yokohama, Japan (Wednesday 14 April 2004)] Photomask and Next-Generation Lithography Mask Technology XI - A novel approach to the mask inspection for proximity electron lithography based on electron beam imaging

Iwase, Kazuya, Tanabe, Hiroyoshi, Omori, Shinji, Nohama, Shoji, Yotsui, Kenta, Suzuki, Gaku, Sasaki, Yushin, Itoh, Kojiro, Tamura, Akira, Maruyama, Satoru, Moriya, Shigeru, Kitagawa, Tetsuya

Year:

2004

Language:

english

File:

PDF, 389 KB

english, 2004

9

Air Bubble Sign: A New Screening Method for Anastomotic Leakage After Esophagectomy for Esophageal Cancer

Shoji, Yoshiaki, Takeuchi, Hiroya, Fukuda, Kazumasa, Nakamura, Rieko, Wada, Norihito, Kawakubo, Hirofumi, Kitagawa, Yuko

Journal:

Annals of Surgical Oncology

Year:

2018

Language:

english

File:

PDF, 3.56 MB

english, 2018

10

SAE Technical Paper Series [SAE International International Congress & Exposition - (FEB. 25, 1991)] SAE Technical Paper Series - The Development of High-Performance Viscous-Rubber Damper for Higher Boost Turbocharged and Charge-Cooled Diesel Engine

Kitagawa, Akio, Shoyama, Koji, Kurata, Tomoyuki, Gomi, Shoji

Year:

1991

File:

PDF, 421 KB

1991

11

A Facile and Versatile Preparation of Bilindiones and Biladienones from Tetraarylporphyrins.

Takae Yamauchi, Tadashi Mizutani, Kenji Wada, Shoji Horii, Hirotaka Furukawa, Shigeyuki Masaoka, Ho-Chol Chang, Susumu Kitagawa

Journal:

Year:

2005

File:

PDF, 19 KB

2005

12

Lysosomes of rat liver and dab carcinogenesis

Tatsuya Takano, Nobuo Kato, Setsuko Kunimoto-Miyata, Sataro Goto, Shoji Ohkuma, Den'ichi Mizuno, Tomoyuki Kitagawa, Takeshi Yokoyama

Journal:

International Journal of Cancer

Year:

1971

Language:

english

File:

PDF, 539 KB

english, 1971

13

Hybrid-density functional study of magnetism and ligand control in Ni9 complexes

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

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 627 KB

english, 2006

14

A general algorithm for calculation of Heisenberg exchange integrals J in multispin systems

M. Shoji, K. Koizumi, Y. Kitagawa, T. Kawakami, S. Yamanaka, M. Okumura, K. Yamaguchi

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 500 KB

english, 2006

15

Approximately spin-projected geometry optimization method and its application to di-chromium systems

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

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 495 KB

english, 2007

16

Assignments of the Mössbauer spectra of an inorganic [8Fe–7S] complex based on the first-principle calculations

Mitsuo Shoji, Toru Saito, Ryo Takeda, Yasutaka Kitagawa, Takashi Kawakami, Shusuke Yamanaka, Mitutaka Okumura, Kizashi Yamaguchi

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 390 KB

english, 2007

17

Theoretical studies on the structure and effective exchange integral (Jab) of an active site in oxyhemocyanin (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

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 258 KB

english, 2008

18

Quantum spin correction scheme based on spin-correlation functional for Kohn–Sham spin density functional theory

Shusuke Yamanaka, Ryo Takeda, Kazuto Nakata, Toshikazu Takada, Mitsuo Shoji, Yasutaka Kitagawa, Kizashi Yamaguchi

Journal:

Journal of Magnetism and Magnetic Materials

Year:

2007

Language:

english

File:

PDF, 104 KB

english, 2007

19

A theoretical study of zero-field splitting of organic biradicals

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

Journal:

Year:

2005

Language:

english

File:

PDF, 338 KB

english, 2005

20

Theoretical studies on dissociation of metal–carbon bond in Cobalamin: Formulation and calculation

Yusuke Nishiyama, Mitsuo Shoji, Kenichi Koizumi, Yusuke Maruno, Yasutaka Kitagawa, Takashi Kawakami, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

Year:

2005

Language:

english

File:

PDF, 335 KB

english, 2005

21

Theoretical study on the magnetic interactions of active site in hemerythrin

Mitsuo Shoji, Tomohiro Hamamoto, Kenichi Koizumi, Hiroshi Isobe, Yasutaka Kitagawa, Yu Takano, Shusuke Yamanaka, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

Year:

2005

Language:

english

File:

PDF, 229 KB

english, 2005

22

Theoretical studies on ferrimagnetic behavior of TCNE and manganese porphyrin dimer

K. Koizumi, M. Shoji, Y. Kitagawa, T. Taniguchi, T. Kawakami, M. Okumura, K. Yamaguchi

Journal:

Year:

2005

Language:

english

File:

PDF, 207 KB

english, 2005

23

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, Kizashi Yamaguchi

Journal:

Year:

2005

Language:

english

File:

PDF, 695 KB

english, 2005

24

Ab initio GSO-DFT study of spin-frustrated transition metal systems

Shusuke Yamanaka, Ryo Takeda, Mitsuo Shoji, Kennichi Koizumi, Yasutaka Kitagawa, Kizashi Yamaguchi

Journal:

Year:

2005

Language:

english

File:

PDF, 210 KB

english, 2005

25

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

Journal:

Year:

2005

Language:

english

File:

PDF, 199 KB

english, 2005

26

Theoretical direct evaluation of inter-dimer J values in BETS salts

Takashi Kawakami, Takeshi Taniguchi, Mitsuo Shoji, Yasutaka Kitagawa, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

Year:

2005

Language:

english

File:

PDF, 453 KB

english, 2005

27

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

28

Theory of chemical bonds in metalloenzymes 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

Journal:

Year:

2007

Language:

english

File:

PDF, 561 KB

english, 2007

29

Theoretical studies on relation among structures, electric structures and magnetic interactions in MMX complexes

Y. Kitagawa, M. Shoji, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi

Journal:

Year:

2007

Language:

english

File:

PDF, 882 KB

english, 2007

30

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

31

Theoretical study of magnetic interaction between C60 anion radicals

Y. Kitagawa, Y. Nakanishi, T. Saito, K. Koizumi, M. Shoji, S. Yamada, T. Kawakami, M. Okumura, K. Yamaguchi

Journal:

Year:

2009

Language:

english

File:

PDF, 347 KB

english, 2009

32

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

33

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

Journal:

Year:

2009

Language:

english

File:

PDF, 409 KB

english, 2009

34

Polymer microchip integrated with nano-electrospray tip for electrophoresis–mass spectrometry

Hidetoshi Shinohara, Takafumi Suzuki, Fumihiko Kitagawa, Jun Mizuno, Koji Otsuka, Shuichi Shoji

Journal:

Sensors and Actuators B: Chemical

Year:

2008

Language:

english

File:

PDF, 765 KB

english, 2008

35

The revised structures of luteoskyrin,rubroskyrin and rugulosin

Shoji Shibata, Yukic Ogihara, Nobuko Kobayashi, Shujiro Seo, Isao Kitagawa

Journal:

Tetrahedron Letters

Year:

1968

Language:

english

File:

PDF, 345 KB

english, 1968

36

The electronic structure and magnetic property of metal-oxo, porphyrin manganese-oxo, and μ-oxo-bridged manganese porphyrin dimer

K. Koizumi, M. Shoji, Y. Nishiyama, Y. Maruno, Y. Kitagawa, K. Soda, S. Yamanaka, M. Okumura, K. Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 194 KB

english, 2004

37

Theoretical studies on effective exchange integrals using spin correlation function analysis and magnetic effective density functional (MEDF) method

Y. Kitagawa, S. Yamanaka, R. Takeda, M. Shoji, K. Koizumi, Y. Nishiyama, Y. Maruno, T. Kawakami, M. Okumura, K. Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 269 KB

english, 2004

38

Theory of chemical bonds in metalloenzymes I: Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores

M. Shoji, Y. Nishiyama, Y. Maruno, K. Koizumi, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 323 KB

english, 2004

39

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

40

Theory of chemical bonds in metalloenzymes II: Hybrid-DFT studies in iron–sulfur clusters

M. Shoji, K. Koizumi, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 253 KB

english, 2005

41

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

42

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

43

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

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 457 KB

english, 2006

44

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

45

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

46

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

47

Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe-4S clusters

Y. Kitagawa, M. Shoji, T. Saito, Y. Nakanishi, K. Koizumi, T. Kawakami, M. Okumura, K. Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 344 KB

english, 2008

48

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

49

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

50

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