Subject: XII ICCCRE : Last call to join!

From: [email-masked] (Prof. Shridhar R. Gadre)
Date: Thu, 18 Sep 1997 16:42:15 -0500

Dear Computational Chemists :

This message is to remind you that there are a few time slots still
available in some of the sessions of the XII International Conference
on Computers in Chemical Research and Education (XII ICCCRE) to be held
in Pune from January 5-9, 1997.
We are hoping to have several facets of this interesting discipline
represented at the conference.
If you are interested in presenting a paper during this conference,
please send your registration form (enclosed) to me ASAP.
The deadline (especially extended) for l for receipt
of abstracts and registration fees is October 30, 1997.

	Please send abstracts to:

	Professor Shridhar R. Gadre
	Department of Chemistry
	Pune University
	Pune-411007. INDIA.
e-mail : [email-masked]
         [email-masked]
fax    : 0091-212-351728.  

We hope to see you at the meeting!

                TENTATIVE PROGRAM : ORAL PRESENTATIONS.

XII International Conference on Computers in Chemical Research and Education
        		( XII ICCCRE )
                      University of Pune
                      Pune-411007. INDIA.
                      January 5-9, 1997.

Sessions I and II : Quantum Chemical Methods.

1) N. C. Handy, Cambridge, U.K.
	New Density Functionals.

2) D. R. Salahub, Montreal, Canada.
	** Title to be announced **	

3) H. F. Schaefer, Georgia, U.S.A.
	Mechanism of the ethyl radical reaction with molecular oxygen : 
        The Rosetta stone of combustion chemistry?

4) J. J. P. Stewart, Colorado, U.S.A.
	Calculation of electronic structure of proteins using semiempirical
        methods

5) H. Nakatsuji, Kyoto, Japan.
	SAC-CI method : Theoretical aspects and some recent topics.

6) K. Raghavachari, New Jersey, U.S.A.
	Structures and Energies of carbon clusters : Performance of ab
        initio and density functional methods.

7) K. Hirao, Tokyo, Japan.
	Molecular Orbital Theory vs. Valence Bond Theory 	

8) S. Iwata, Okazaki, Japan.	
	** Title to be announced **	

9) M. Zerner, Florida, U.S.A.
	** Title to be announced **	

10) A. Goursot, Montpellier, France.
	** Title to be announced **	

11) E. D. Jemmis, Hyderabad, India.
	** Title to be announced **	

12) S. Pal, Pune, India.
	** Title to be announced **	

13) S.N. Datta, Mumbai, India
	Theoretical investigation of the electron transfer processes 
        involved in  the Z-scheme of photosynthesis in green plants

Sessions III and IV:  Computers in Chemical Education, Interfacing 
                      and Networking.

1) C. H. Middlecamp, Madison, U.S.A.
        Teaching general chemistry using the world wide web :
        Multimedia innovation and pedagogy.

2) M. Zimmer, New London, U.S.A.
        Incorporating computational chemistry through-out the
        chemistry curriculum.

3) I. Ugi, Munchen, U.S.A.
        The multicomponant reactions, their libraries and their
        mathematically oriented computer assisted methods - a
        recent progress in this chemistry and its educational
        aspects.

4) M. L. Swift, Washington, U.S.A.
        Teaching and learning chemistry using computers.

5) K. M. Akhmedly, Baku,Germeny.
         Incorrect backward problems in chemistry and ways of their 
         adequate solution finding.

6) J.J. Gosper, Uxbridge, UK
	Re_View and the WWW as a Basis for Exploring Chemical
	Phenomena; A new tool in teaching.

7) D. Ryan, Hempsted, U.S.A.
         Looking for Gomberg's hexaphenylethane : molecular modelling
         and organic synthesis in the organic lab course.

8) R. Viswanathan, Beloit, U.S.A. 
         An electronic laboratory notebook for field use in chemistry :
         Flexible and portable data acquisition system based on a 
         personal digital assiatant (PDA) interfaced to a digital 
         multimeter (DMM)

9) P. Lykos, Illnois, U.S.A.
	** Title to be announced **	

10) V. Verchinine, Omsk, Russia.
         Problem of specific software for higher-educational course
         on analytical chemistry.

11) H. Hosoya, Tokyo, Japan
	What can be taught and what cannot be  taught with computers
        in chemical education.

12) V. I. Vershinin, Omsk, Russia
	Problems of specific software for higher-educational course
	on analytical chemistry

Sessions V  and VI :  Molecular Modeling, Simulations and Dynamics.

1) U. Bohme, Freiberg, Germany.
         Structure and reactivity of four membered titanacycles.

2) F. Burden, Clayton, Austrellia.
        The use of simple molecular structure representations in
        quantitative structure-activity relationships as applied to the 
        screening of large databases.

3) C. Cramer, Minneapolis, U.S.A. (?)
        Modeling structure and reactivity in aqueous and organic 
        solvents

4) Vetrivel
	** Title to be announced **	

5) D. Pavel, Australia.
         Computer simulation study of thermotropic liquid-crystalline 
         aromatic polyesters.

6) D. Janezic, Hajdrihova, Slovenia.
         Long time step MD simulations of macromolecules using split
         integration symplectic method.

7) N. Sathyamurthy, Kanpur
	Time-dependent quantum mechanics in chemistry
	
8) B. Jayaram
	** Title to be announced **	

9) F.A. Gianturco
	Modelling the dynamics of cluster fragmentations: The rare
	gas examples

10) B. L. Tembe
	** Title to be announced **	

11) M. Rami Reddy, San Diego, U.S.A.
	Rapid estimation of relative binding affinities : Applications
	to the rational design of HIV1 protease and fructose-1,6-
	bisphosphatase inhibitors

12) M. J. Field, Grenoble, France
        Molecular simulation studies using hybrid quantum-mechanical/
        molecular mechanical and fluctuating charge potentials

Sessions VII and VIII: New methods and algorithms, artificial intelligence, 
neural networks etc.

1) J. Doucet, Paris
	New tools in spectrum simulations: topology, topography and neural
	networks in C-13 NMR.

2) K. Varmuza, Vienna, Austria
	Automatic Recognition of chemical structures from MS and IR spectra
	by methods from chemometrics and computer chemistry.

3) C. Laurenco, Montpellier
	Computer-aided organic synthesis planning:  the RESYN project

4) M. Novic, Ljubljana, Slovenia
	New structure code for artificial neural network modelling of 
	chemical properties

5) M. Pompe, Ljubljana, Slovenia
	Prediction of gas-phase chromatographic retention indices of 
        different terpenoids

6) G. Sello, Milano
	Reaction classification by similarity: the influence of steric
        hindrance

7) A. P. Rendell, Canberra
	Hybrid quantum mechanical/molecular mechanical calculations
	using Fujitsu parallel supercomputers

8) S. R. Gadre, Pune
        Intermolecular interactions via electrostatic potential topography

9)  S. Ramasesha, Bangalore, India
	** Title to be announced **	

10) S. P. Bhattacharyya
        Natural algorithms and problem-solving in chemicar research

11) M. Marsili, L'Aquila, Italy
        Statistical predictive models in chemistry and biochemistry using
        the SPECTRE system

12) J. Zupan, Ljubljana, Slovenia
        New structure code for artificial neural network modeling of chemical
        properties