Computational Chemistry Group



In the Computational Chemistry Group, we perform theoretical and computational chemistry studies of quantum state control and expression mechanism of solid-state properties.

In the research of the quantum state control, we work on the theoretical study which the laser pulse irradiation of the molecule has control over the structure and the behavior of the molecule. Most conventional chemical reactions occur in a stable electronic ground state; however, there is unlimited potential of chemical reactions in the Quantum Control by laser pulse with the molecular-excited state. So far, we have achieved the complete transition to a negative temperature that the electronic ground state of diatomic molecule change to the electronic excited state in a particular high-vibrational level.

Proton control of polpyrin
derivatives / isomerization reaction control

The study regarding free control of molecule state including structure, function, and motion is our current interest; we focus on the hydrogen bond that plays a key role in biopolymer structures and functional expressions and do theoretical simulations to control the proton motion involved in hydrogen bond. In addition, these research projects play a central role in the development of next-generation nanodevice for a molecular switch, memory, and transistor and also in the fundamental research for the quantum computer that is remarkable as the
next-generation computer.

In the research of the solid-state properties, we work on the theoretical calculations about the possibility of solid-state properties in the superconductive state and also the advanced research on the explanation about expression mechanism of solid-state properties. From viewpoint of theoretical and computational chemistry, we have contributed to the molecular expression mechanism and design for "magnetism, conductivity, superconductivity, and photonic properties" of molecular crystallization.

Incorporation with solvate water
    molecules into protein active site, using Molecular Dynamics

Recently, we focus on "multiplex band effect" in solid-state properties. In addition, we search for the theoretical feasibility that various solid-state properties expressions can be induced by the laser and the outside fields such as electric fields and magnetic fields. Performing the first-principle computation of the superconductive state, we develop our study further for the principle and discovery of the superconductive transition high-temperature. Moreover, we analyze copper protein by Molecular Dynamics simulation and Molecular Orbital theory.

Keywords :
Quantum Control by laser pulse
Molecular design for superconductivity etc.
Simulation of copper protein using Molecular Dynamics / Molecular Orbital theory

Members (e-mail ****

  • Graduate Students in Master Course
    • Shuniti Taniguchi(shun@) M2
    • Riki Nakamura(riki@) M2
    • Keisuke Matsumoto(keisuke@) M2
    • Masashi Iwayama(iwayama@) M1
    • Taihei Hashimoto(hasimoto@) M1
  • Bachelor Students
    • Yuriko Omae(omae@) B4
    • Ayuha Sato(satouayuha@) B4
    • Tomohiro Tsuchiya(tomo@) B4
    • Ryo Nakada(nakada827@) B4
    • Masanori Yamada(yamadamasanori@) B4
  • Past Members
Photo 04/10/27 Photo 05/01/27 Photo 05/11/10 Photo 06/11/08 Photo 07/07/06 Photo 08/12/07 Photo 09/07/03

Seminar / Lecture

[Seminar for master students] J.J. Sakurai "Modern Quantum Mechanics"
[Laser] Walls, Milbaun "Quantum optics" Research Seminar
[Protein] De Jean "Physics of macromolecule" Research Seminar
[Evening Seminar (Entire Seminar)] "Mathematics of rhythm phenomenon"
In our laboratory, we have various seminars according to subjects of study besides the quantum mechanics seminar for master and undergraduate students. Overall, "Evening Seminar" is held on Wednesdays at 7 p.m.In this seminar, doctoral and masterfs students take up interesting themes to work on. In addition, we work in collaboration with the members of the Theoretical Chemistry Laboratory to read "Theory and Application of Quantum Molecular Dynamics" written by J.Z.H. Zhang
by turns.


Paper / Book / Patent




September 20-23, 2006     Molecular Structure Comprehensive Symposium 2006 Shizuoka     (Shizuoka Convention & Arts Center "GRANSHIP", Shizuoka)

November 12-16, 2006    Fifth East Asian Biophysics Symposium & Forty-Fourth Annual Meeting of the Biophysical Society of Japan     (Okinawa Convention Center, Okinawa)

December 12, 2006     Japan Mathematica Conference 2006     (Tokyo Big Sight, Tokyo)


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Research Bldg. of Fac. Sci.,
#329(K. Nishikawa)
#327(H. Nagao)
Location of Kanazawa University


Department of Computational Science, Faculty of Science,
Kanazawa University,
Kakuma, Kanazawa, Ishikawa, JAPAN, 920-1192

K. Nishikawa, TEL: +81-76-264-5687
H. Nagao, TEL: +81-76-264-6125
FAX: +81-76-264-5742
Laboratory: Extension 2718