Subject: Polymer Designing... with MO or DFT --- SUMMARY

From: "T.Tsuru" <[email-masked]>
Date: Sat, 6 Jan 2001 21:15:05 +0900

Hello ! CCLers

Last month(last century!), I sent a question as follows:
>   I'm looking for polymer designing methods which are using semi-empirical
> or ab-initio MO, and or DFT. Especially I would like to design 1) conductive
> polymer, 2) ferroelectric polymer.
>
>   If you know the articles or Web sites which are describing the method of
> them, please let me know.

Then I received very useful and helpful replys.
I summarize and introduce them. If you have any question of them, please let me
know.

Thanks a lot !

---- 1)from Doug Smith -----
A few years ago I ran a small business that did exactly what you are asking
about.  Somre references:

Douglas A. Smith, Charles W. Ulmer, II, Bobby G. Sumpter, and Donald W.
Noid, "Rational Design of Polymeric Materials Using Neural Networks,"
Scientific Computing & Automation 1997, 14(9), 51 - 55.

Charles W. Ulmer, II, Douglas A. Smith, Bobby G. Sumpter, and Donald W.
Noid, "Computational Neural Networks and the Rational Design of Polymeric
Materials:  The Next Generation Polycarbonates," J. Comput. Theo. Poly.
Sci., 1998, 8, 311 - 321.

We also received a U.S. Patent, # 5,629,404, in 1997 for the materials
designed by molecular modeling

---- 2)from Stephan Irle ----
During my PhD thesis I studied polythiohenes and poly(p-phenyl)
dope with Li and Cl atoms at the ab initio and DFT level of
theory. You can find more information at:

http://euch4m.chem.emory.edu/~irle/Polaron/index.html

and four papers that I wrote at

http://euch4m.chem.emory.edu/~irle/cv_e.html#Publications

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         Telkuni Tsuru     [email-masked]

  Representative of Research Information Service
  of Molecular/with Knowledge Management?
     Bunshi Gijyutu
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