Ab Initio Electronic Structure Calculation of [4Fe-3S] Cluster of Hydrogenase as Dihydrogen Dissociation/Production Catalyst

Jaehyun Kim; Jiyoung Kang; Hiroshi Nishigami; Hiori Kino; Masaru Tateno

doi:10.7566/jpsj.87.034804

Ab Initio Electronic Structure Calculation of [4Fe-3S] Cluster of Hydrogenase as Dihydrogen Dissociation/Production Catalyst

Journal of the Physical Society of Japan ◽

10.7566/jpsj.87.034804 ◽

2018 ◽

Vol 87 (3) ◽

pp. 034804 ◽

Cited By ~ 3

Author(s):

Jaehyun Kim ◽

Jiyoung Kang ◽

Hiroshi Nishigami ◽

Hiori Kino ◽

Masaru Tateno

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Ab Initio Electronic Structure

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ab initio Electronic Structure Calculation of Atomic Displacement of Defects in Semiconductors Induced by Electronic Excitation

Springer Series in Solid-State Sciences - Relaxations of Excited States and Photo-Induced Structural Phase Transitions ◽

10.1007/978-3-642-60702-8_23 ◽

1997 ◽

pp. 220-228 ◽

Cited By ~ 1

Author(s):

H. Katayama-Yoshida ◽

N. Orita

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Excitation ◽

Atomic Displacement ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Defects In Semiconductors ◽

Ab Initio Electronic Structure

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2P241 Theoretical Study of DNA Repair Mechanism of Blue Light Photoreceptors by Ab initio Electronic Structure Calculation(18A. Photobiology: Vision & Photoreception,Poster)

Seibutsu Butsuri ◽

10.2142/biophys.53.s198_6 ◽

2013 ◽

Vol 53 (supplement1-2) ◽

pp. S198

Author(s):

Ryuma Sato ◽

Tsutomu Kawatsu ◽

Takahisa Yamato

Keyword(s):

Dna Repair ◽

Electronic Structure ◽

Ab Initio ◽

Blue Light ◽

Theoretical Study ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Repair Mechanism ◽

Ab Initio Electronic Structure

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Recent Progresses in Ab Initio Electronic Structure Calculation toward Understandings of Functional Mechanisms of Biological Macromolecular Systems

Panorama of Contemporary Quantum Mechanics - Concepts and Applications ◽

10.5772/intechopen.83545 ◽

2019 ◽

Author(s):

Jiyoung Kang ◽

Takuya Sumi ◽

Masaru Tateno

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Macromolecular Systems ◽

Functional Mechanisms ◽

Ab Initio Electronic Structure

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Ab Initio Electronic Structure Calculation for Single-Component Molecular Conductor Au(tmdt)2 (tmdt = Trimethylenetetrathiafulvalenedithiolate)

Journal of the Physical Society of Japan ◽

10.1143/jpsj.74.843 ◽

2005 ◽

Vol 74 (3) ◽

pp. 843-846 ◽

Cited By ~ 31

Author(s):

Shoji Ishibashi ◽

Hisashi Tanaka ◽

Masanori Kohyama ◽

Madoka Tokumoto ◽

Akiko Kobayashi ◽

...

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Structure Calculation ◽

Single Component ◽

Electronic Structure Calculation ◽

Molecular Conductor ◽

Ab Initio Electronic Structure

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Materials design for semiconductor spintronics by ab initio electronic-structure calculation

Physica B Condensed Matter ◽

10.1016/s0921-4526(02)01782-9 ◽

2003 ◽

Vol 327 (2-4) ◽

pp. 337-343 ◽

Cited By ~ 111

Author(s):

H. Katayama-Yoshida ◽

K. Sato

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Materials Design ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Semiconductor Spintronics ◽

Ab Initio Electronic Structure

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New Doping Method in Semiconductors Proposed by ab initio Electronic Structure Calculation

10.7567/ssdm.1997.d-1-1 ◽

1997 ◽

Author(s):

H. Katayama-Yoshida ◽

T. Yamamoto

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Ab Initio Electronic Structure

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Materials Design of the Codoping for the Fabrication of Low-Resistivity p-Type ZnSe and GaN by ab-initio Electronic Structure Calculation

physica status solidi (b) ◽

10.1002/1521-3951(199708)202:2<763::aid-pssb763>3.0.co;2-c ◽

1997 ◽

Vol 202 (2) ◽

pp. 763-773 ◽

Cited By ~ 32

Author(s):

H. Katayama-Yoshida ◽

T. Yamamoto

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Materials Design ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Low Resistivity ◽

P Type ◽

Ab Initio Electronic Structure

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Theoretical study of phthalocyanine–fullerene complex for a high efficiency photovoltaic device using ab initio electronic structure calculation

Synthetic Metals ◽

10.1016/s0379-6779(02)01289-4 ◽

2003 ◽

Vol 138 (1-2) ◽

pp. 281-283 ◽

Cited By ~ 29

Author(s):

Hiroshi Mizuseki ◽

Nobuaki Igarashi ◽

Rodion V. Belosludov ◽

Amir A. Farajian ◽

Yoshiyuki Kawazoe

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

High Efficiency ◽

Theoretical Study ◽

Structure Calculation ◽

Photovoltaic Device ◽

Electronic Structure Calculation ◽

Fullerene Complex ◽

Ab Initio Electronic Structure

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Mechanism of enhanced ferromagnetism in delta-doped (Ga,Mn)As studied by ab initio electronic structure calculation

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2003.12.786 ◽

2004 ◽

Vol 272-276 ◽

pp. 1989-1990 ◽

Cited By ~ 4

Author(s):

Y. Ohishi ◽

K. Sato ◽

H. Katayama-Yoshida

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Ab Initio Electronic Structure

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Pressure-induced spin state transition in BiFeO3: an ab initio electronic structure calculation

The European Physical Journal Applied Physics ◽

10.1051/epjap/2014130574 ◽

2014 ◽

Vol 67 (2) ◽

pp. 20602 ◽

Cited By ~ 1

Author(s):

Satyanarayan Patel ◽

Sudhir K. Pandey

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Spin State ◽

State Transition ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Spin State Transition ◽

Ab Initio Electronic Structure

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