Conference on Theoretical Models of Chemical Reactivity
Henry Rzepa (h.rzepa@ic.ac.uk)
Mon, 31 Jan 1994 09:06:57 +0000
>
> European Science Foundation Research Conference on
>
>
>*****************************************************************************
>Theoretical Models of Chemical Reactivity: Modelling Photochemical Reactivity
>*****************************************************************************
>
> 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.
>
>*******************************************************************
>A POSTER SESSION AND ROUND TABLE DISCUSSIONS WILL ALSO BE ORGANIZED
>*******************************************************************
>
> 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
>********************
>
>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 UDCA700@bay.cc.kcl.ac.uk
>
>
Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY;
rzepa@ic.ac.uk via Eudora 2.01, Tel:+44 71 225 8339, Fax:+44 71 589 3869.
>From June '94: (44) 171 584 5774, Fax: (44) 171 584 5804
http://www.ch.ic.ac.uk/rzepa.html
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