Kyushu University Academic Staff Educational and Research Activities Database
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Koichi Mogi Last modified date:2019.07.26



Graduate School
Undergraduate School
Other Organization
Other


E-Mail
Homepage
http://jcp.cube.kyushu-u.ac.jp/lab/index.html
Graduate School of Engineering Sciences
Department of Molecular and Material Sciences
Kyushu University .
http://jcp.cube.kyushu-u.ac.jp/~mogi/MD/index.htm
Lecture for Computational Science for undergraduate student at eneginerring scicence, Kyushu Univ.
"Molecular Dynamics" .
http://jcp.cube.kyushu-u.ac.jp/~mogi/MO/index.htm
Computational Exercise for undergraduate student at engineering science, Kyushu Univ.
"Electronic spectroscopy and photo isomerization of molecules" .
Academic Degree
Diabatic Lagrange-Newton method for the determination of conical intersection and avoided crossing seam
Country of degree conferring institution (Overseas)
No
Field of Specialization
Theoretical Chemistry, Quantum Chemistry
Total Priod of education and research career in the foreign country
00years00months
Outline Activities
Molecular orbital theory and density functional theory have been
performed for our present three main projects.

1. Theoretical study for nitrogen fixion reaction of nitrogenase.

It is well known that Harber-Bosh nitrogen fixion reaction were
occured in the condition at high temperture and high pressure. This
reaction have been supported for provision of food and explosive
growth of poulation in the world of 20th centry. However, nitrogenase
which resides in bacteria have been worked for nitrogen fixed reaction
in room tempreture and atomosperic pressure. The nitrogenase is
cofactor including the iron-molibuden-sulfer cluster {Fe7MoS7}. The
electron transfer mechanism is key step for the nitrogen fixion of
this cofactor. We have been studied this nitrogen fixion reaction of
nitrogenase.

2. Theoretical study for high-symmetric metal Exohedaral silicon and
gelmanum clusters.

3. Density functional study on periodic boundary condition to analysis
the reaction mechanism of metal adsorption on silicon surface.
Research
Research Interests
  • Theoretical study of coenzyme
    keyword : nitrogenase
    2002.04~2015.03Theoretical study for nitrogen fixion reaction of nitrogenase..
  • Theoretical study for high-symmetric metal- encapsulated silicon and germanium clusters.
    keyword : cluster
    2003.04~2009.03Theoretical study for high-symmetric metal Exohedaral silicon and gelmanum clusters..
  • Effective magnetic space group algorithm to spin-orbit interactions using density-functional methods
    keyword : density-functional method, space group
    2005.04~2009.03Density functional theory in periodic systems using magnetic space groups: Phase transition from ferromagnetism to anti-ferromagnetism.
  • Theoretical study of Thallium adsorption reaction on Silicon surface using periodic boundary condition of density functional theory.
    keyword : Silicon surface
    2003.05~2004.12Density functional study on periodic boundary condition to analysis the reaction mechanism of metal adsorption on silicon surface..
Academic Activities
Papers
1. 茂木孝一,酒井嘉子,徐強,相馬芳江, Geometries and Electronic Structures of Group 10 and 11 Metal Carbonyl Cations, [M(CO)n]x+ (Mx+ = Ni2+, Pd2+, Pt2+, Cu+, Ag+, Au+; n = 1-4), Journal of Physical Chemistry.A, 10.1021/jp0220534, 107, 19, 3812-3821, 107巻,3812-3821頁, 2003年, 2003.03.
2. 酒井嘉子,中井朝和,茂木孝一, Theoretical study of low-lying electronic states of GdO, Molecular. Physics, 10.1080/00268970210158759, 101, 1-2, 117-123, 101巻,No1-2,117-123頁, 2002.10.
3. 酒井嘉子,小柳三佳,茂木孝一, Theoretical study of adsorption of SO2 on Ni(111) and Cu(111) surfaces, Surface Science, 10.1016/S0039-6028(02)01700-4, 513, 2, 272-282, 513巻, 272-282頁, 2002年, 2002.01.
4. M. Torrent,茂木孝一,H. Bach,D.G. Musaev, K. Morokuma, A Density Functional Study of Possible Intermediates of the Reaction of Dioxygen Molecule with Non-Heme Iron Complexes 1:1. N-Side versus O-Side Mechanism with Water-Free Model, The Journal of Physical Chemistry B, 105巻, 8616〜8628頁, 2001年, 2001.01.
5. Theoretical Studies on the Mechanism of the Methane to Methanol Conversion Reaction Catalyzed by Methane Monooxygenase: O-Side vs N-Side Mechanisms.
6. M. Tsuji,T. Arikawa,Y. Tanaka,茂木孝一, Initial Product-Ion Distributions in Ion Molecule Reactions of CH5+, C2H5+, and C3H5+ with Anilines, J. Mass Spectrum, Soc. Jpn, 49巻, 188−194頁, 2001年, 2001.01.
7. N. Yamamoto,K. Ohashi,K. Hino,茂木孝一,H. Sekiya, Density functional studies on aniline dimer cations, Chemical Physics Letters, 10.1016/S0009-2614(01)00925-3, 345, 5-6, 532-538, 345巻, 532-538頁, 2001年, 2001.01.
8. N. Yamamoto, K. Hino,茂木孝一,K. Ohashi, H. Sekiya, Hole-burning spectroscopy and ab initio calculations for the aniline dimmer, Chemical Physics Letters, 10.1016/S0009-2614(01)00599-1, 342, 3-4, 417-424, 342巻, 417-424頁, 2001年, 2001.01.
9. 茂木孝一, Geometry and Electronic Structure of binuclear metal carbonyl cations, [M2(CO)2]2+ and [M2(CO)6]2+ (M=Ni, Pd, Pt), Journal of Molecular Structure(TheoChem), 10.1016/S0166-1280(00)00669-2, 537, 125-138, 537巻, 125〜138頁, 2001年, 2001.01.
10. 徐強,茂木孝一,酒井嘉子,相馬芳江, Hexacarbonyldiplatinum(I). Synthesis, Spectroscopy, and Density Functional Calculation of the First Homoleptic, Dinuclear Platinum(I) Carbonyl Cation, [{Pt(CO)}2]2+, Formed in concentrated Sulfuric Acid, Journal of American Chemical Society, 122巻,6862〜6870頁, 2000年, 2000.01.
11. M. Mattori,茂木孝一,酒井嘉子,T. Isobe, Studies on the Trapping and Detrapping Transition States of Atomic Hydrogen in Octasilsesquioxane Using the Density Functional Theory, B3LYP Method, The Journal of Physical Chemistry A, 10.1021/jp0015269, 104, 46, 10868-10872, 104(46)巻, 10868〜10872頁, 2000年, 2000.01.
12. K. Kondo, M. Sano,茂木孝一, Conductivity and Solvation of Li+ Ions of LiPF6 in Propylene Carbonate Solutions:, Journal of Physical Chemistry A, 10.1021/jp000142f, 104, 20, 5040-5044, 104(20)巻, 5040〜5044頁, 2000年, 2000.01.
13. H. Basch,茂木孝一,D. G. Musaev,K. Morokuma, Theoretical study for reaction mechanisms of Methane Monooxygenaze (MMO) using (6,6)-coordinate Diiron complex model, Journal of American Chemical Society, 121(31)巻、 7249〜7256頁、1999年, 1999.01.
14. 酒井嘉子,茂木孝一,三好栄作, Theoretical study of low-lying electronic states of TiCl and ZrCl, Journal of Chemical Physics誌,, 10.1063/1.479701, 111, 9, 3989-3994, 111(9)巻, 3989〜3994頁, 1999年, 1999.01.
15. M. Tanaka,S. Matsumoto,S. Kashino,K. Mogi, Thermochromism of the Crystalline Charge Transfer Complex of N-Salicylidene-2- Aminopyradine with 1,3,5-Trinitrobenzene, Bulletin of the Chemical Society of Japan, 71巻, 2561〜2571頁, 1998年, 1998.01.
16. K. Mogi,S. Vyboishchikov,D.G. Musaev,K. Morokuma, Ethylene Polymerization by Zirconocene Catalysis, Transition state Modeling for Catalysis, 98巻, 112頁, 1998年, 1998.01.
17. ESR measurements of C60- anion crystals.
18. S. Kondo,K. Tokuhashi,H. Nagai,茂木孝一, Ab initio Energetic Calculations of Elementary Reactions Relevant to Low- Temperature Silane Oxidation by Gaussian-2 Theory, Journal of Physical Chemistry.A, 101(34)巻, 6015〜6022頁, 1997年, 1997.01.
19. M. Tanaka, H. Hayashi,S. Matsumoto,茂木孝一, Thermochromism of the Crystals of 2,3-Diphenylthio-1,4 Naphtoquinone, Bulletin of the Chemical Society of Japan, 70(2)巻, 329〜337頁, 1997年, 1997.01.
Works, Software and Database
1.
[URL].
2. QCLDB [Quantum Chemical Libray DataBase]
[URL].
Presentations
1. Our Strategy of Quantum Chemistry for 21th century.
2. Effective magnetic space group algorithm to spin-orbit interactions using density-functional methods .
Membership in Academic Society
  • American Institute of Physics
Educational
Educational Activities
Graduate School of Engineering Sciences
Department of Molecular and Material Sciences
Theorical study of Chemical bond, Molecular Physics