Koichi Mogi | Last modified date:2023.11.27 |
Assistant Professor /
Theoretical Material Science
Department of Advanced Materials Science and Engineering
Faculty of Engineering Sciences
Department of Advanced Materials Science and Engineering
Faculty of Engineering Sciences
Graduate School
Undergraduate School
Other Organization
Other
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Homepage
https://kyushu-u.elsevierpure.com/en/persons/koichi-mogi
Reseacher Profiling Tool Kyushu University Pure
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" .
Phone
092-583-8843
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
ORCID(Open Researcher and Contributor ID)
0000-0002-8756-8939
Total Priod of education and research career in the foreign country
01years03months
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.
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
Membership in Academic Society
- 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..
Papers
Presentations
1. | Our Strategy of Quantum Chemistry for 21th century. |
2. | Effective magnetic space group algorithm to spin-orbit interactions using density-functional methods . |
- American Institute of Physics
Educational
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