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Research Directors/Research Themes


Adopted FY2005

Shuji OGATA

Atushi OSHIYAMA

Masaki SATOH

Toshikazu TAKADA

Keiko TAKAHASHI

Seiichiro TEN-NO

Kimihiko HIRAO

Mitsuhiro MATSU'URA

Adopted FY2006

Masataka NAGAOKA

Hiroyasu HASUMI

Masahiko MACHIDA

Masuhiro MIKAMI

Keiji MOROKUMA

Yasuhiro YAMANAKA

Ryoichi YAMAMOTO

Adopted FY2007

Yuriko AOKI

Masatoshi IMADA

Hideyuki USUI

Akio KITAO

Hiroshi NAKATSUJI

Shinobu YOSHIMURA

Research Directors / Research Themes

Construction of Nano-Architecture Based on Computational Quantum Theoretical Science

Atushi OSHIYAMA

Atushi OSHIYAMA

Professor,Graduate School of Pure & Applied Sciences,University of Tsukuba

Main Research Collaborator list

Yoshiyuki MIYAMOTO

Principal Researcher,Fundamental and Environmental
Research Laboratories, NEC Corporation


Parrinello Michele

Professor,Computational Science Department of Chemistry and Applied Biosciences,
Swiss Federal Institute of Technology

Outline of Research Themes

In this research project, we will establish a methodology of quantum theoretical simulations for nano- and bio-materials consisting of 10 to 100 thousands of atoms by improving current techniques in an innovative way. Interdisciplinary collaboration among computational materials science, bioscience and computer science and technology will be emphasized. Through such quantum theoretical simulations, construction of nano-architecture, that means clarification of atom-scale mechanisms of occurrence of functions of nano- and bio-materials and then quantum design of new materials, will be realized.



Electron redistribution upon intercalation of fullerenes in spacious carbon nanotubes

Electron redistribution upon intercalation of fullerenes
in spacious carbon nanotubes

Electrons originally accommodated in pistates of both fullerenes and tubes
are expanded to space inside.

Nearly-free-electron state in cytochrome c oxidase

Nearly-free-electron state in cytochrome c oxidase

An electron state that does not stick to atoms but floats in space.

Electron states of carbon nanotubes adsorbed on the Al surface

Electron states of carbon nanotubes adsorbed on the Al surface

Electron wave-functions of Al and nanotubes are strongly hybridized.

Quantum theoretical simulations for self cleavage of ribozyme

Quantum theoretical simulations for self cleavage of ribozyme

RNA which has a catalytic function is called a ribozyme.The ribozyme shown here has ability of self-cleavage of the bond between the yellow P atom and the violet O atom with the aid of surrounding OH (green and white dumb-bell),H2O(a red and two white triangle),and Mg ions (blue balls).The ribozyme is regarded as an ace in future gene therapy.Electron cloud is not shown for clarity.

 

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