Subject: Conference on Theoretical Models of Chemical Reactivity

From: "M. A. ROBB CHEMISTRY DEPT. KING'S COLLEGE LONDON" <[email-masked]> (by way of [email-masked] \(Henry Rzepa\))
Date: Mon, 31 Jan 1994 09:08:09 +0000

European Science Foundation Research Conference on

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Theoretical Models of Chemical Reactivity: Modelling Photochemical Reactivity
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        San Feliu de Guixols (near Barcelona) Spain

                8-13 September 1994

        Chairman                M.A. Robb (London)

        Vice-chairmam           F. Bernardi (Bologna)

                Advisory Committee

        P-O. Lowdin (Uppsala),  J. Bertran (Barcelona),
        P.v R Schleyer (Erlangen,WATOC)

        Scope of the meeting

This is the second meeting in the series Theoretical Models of Chemical
Reactivity. The  objective of the series is to provide a 'survey' of current
applications of modern theoretical and computational methods to different
aspects of chemical reactivity.

The first meeting was held in the same location 2 years ago on the subject
Modelling Organic Reactivity in Solution. This second conference is centred on
the problem of modelling photochemical reactions. The meeting brings together
experimentalists and theoreticians to discuss the ways in which experimental
and computational tools can be integrated to study  important photochemical
processes. Several facets of this problem will be discussed in the light of the
participants experience and recent results ranging from small molecule studies
through to photobiology.

The understanding of the intimate mechanism of photochemical reactions is a
topic of great current scientific interest. New computational and experimental
methods have  recently been applied to many photochemical problems and are
leading to accurate mechanistic information. On the one hand the theoretical
chemist is now providing detailed potential energy surfaces for the excited
states including the location of intermediates and conical intersections. These
surfaces may be used to provide realistic simulations of the excited state
dynamics. On the other hand, new experiments are now generating detailed
information about the course of photochemical reactions. It has recently been
possible to gain insight in the nature of the photochemically active excited
state and time-evolution of organic species. These experiments are carried out
in a variety of conditions ranging from solution to matrix isolation and cool
jet. Biological molecules are also being investigated with modern time-resolved
spectroscopic techniques. As a consequence, a wealth of new experimental data
is being generated that needs to be complemented with a mechanistic
interpretation.

The meeting will be of interest to the theoretician who is interested in
photochemical problems and the experimentalist who is interested in providing
the stimulus for theoretical work or who may be carrying out theoretical work
himself.

                Topics to be included

Computation of Excited State Potential Energy Surfaces. Dynamics in the region
of Conical Intersections. Computation of Electron-Transfer Processes. Accurate
Computation of Excitation Energies. Photochemistry in Biological Systems. Far
UV methods, Laser Flash Photolysis, Matrix Isolation Techniques. Time-Resolved
Spectroscopic Methods. Applications of modern computational and experimental
methods to photochemical reactions in organic (isomerization of Polyenes,
Aromatic Systems,a,b-enones, Aza-compounds, electron transfer etc.) and
biological  (Rhodopsin, Vitamin D, Photoreceptors, etc.) systems.

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A POSTER SESSION AND ROUND TABLE DISCUSSIONS WILL ALSO BE ORGANIZED
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                INVITED SPEAKERS INCLUDE

J. Michl        USA     University of Colorado at Bolder
W. Leigh        CDN     Mc Master University Hamilton
M. Squillacote  USA     Auburn University, Alabama
A. Warshel      USA     University of Southern California Los Angeles
R. A. Mathies   USA     University of California Berkeley, California
D. Philips      GB      Imperial College, London
M. Merchan      E       Universitat de Valencia, Valencia
K.V. Mikkelsen  DK      University of Copenhagen
R. Wilbrandt    DK      Ris National Laboratory, Roskilde
M. Olivucci     I       Universita di Bologna
F. Zerbetto     I       Universita di Bologna
R. Bonneau      F       Universite de Bordeaux
J-P. Malrieu    F       Universite Paul Sabatier
W.J. Buma       NL      University of Leiden
J. Cornelisse   NL      Leiden University
J.W. Verhoeven  NL      Universiteit van Amsterdam
W. Adam         D       Universitt Am Hubland Wrzburg
K. Schaffner    D       Max Planck Institute fr Kohlenforschungund
                        Strahlenchemie,Ruhr
H. Koppel       D       Universitt Heidelberg
V. Bonacic- Koutecky
                D       Frie Universitat Berlin

Further Information
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The conference is part of a programme of meetings organized by the European
Science Foundation and is also supported by WATOC.  The conference fee is
estimated to be 3300FF.  Some funds are available to assist young researchers
and those from less favoured regions of Europe.

        Application forms and further information from

Caroline Grimont,  European Science Foundation, 1 Quai Lezay-Marnesia, 67080
Strasbourg France, telephone +33-88767135  FAX +33-88366987

        informal enquiries to

Professor M. A. Robb, Chemistry Department, King's College London, Strand,
London WC2R 2LS, UK,  telephone +44-71-873-2098 FAX +44-71-873-2810,
e-mail [email-masked]