PROGRAM
 
 
 
 

September 20, 1998
 

15.00-22.00     Registration

18.00-20.00     Dinner

20.00-22.00     Informal gathering
 
 

September 21, 1998

8.45-9.00         Opening

9.00-9.45         Local Treatment of Electron Correlation: Low-order Scaling. Ab Initio Methods.
                         Hans-Joachim Werner (Universität Stuttgart)

9.45-10.30       New Electronic Structure Methods for Large Molecules and Bond Breaking.
                         Martin Head-Gordon (University of California, Berkeley)

10.30-11.00     Coffee break

11.00-11.45     Recent Advances in Electronic Structure Methods for Large Molecules.
                         Gustavo E. Scuseria (Rice University, Houston)

11.45-12.30     The Art of Acetylene and Fullerene Molecular Scaffolding.
                          François Diederich (ETH Zürich)

12.30-14.00     Lunch

14.00-14.30     On the Janus-Faced Nature of the Proton in Water.
                          Dominik Marx (Max-Planck-Institut für Festkörperforschung, Stuttgart)

14.30-15.00     Local Treatment of Electron Correlation in Water Clusters.
                         Martin Schütz (Universität Stuttgart)

15.00-15.30     New Ab Initio Methods for Very Large Molecules.
                         Christian Ochsenfeld (Universität Mainz).

15.30-16.00     Coffee break

16.00-16.30     The Incremental Method - An Overview.
                          Simon Kalvoda (Max-Planck-Institut für Physik komplexer Systeme, Dresden)

16.30-17.00     An Efficient Direct Method for Geometry Optimization of Large Molecules in Internal Coordinates.
                         Béla Paizs (Deutsches Krebsforschungszentrum, Heidelberg)

17.00-17.30     Gaussian-type Geminal Basis Functions: Application in the CASPT2 Method.
                          Robert Polly (University of California, San Diego)

17.30-18.00     Towards Spectroscopic Accuracy for 'Large' Molecules. A Case Study of HF.
                          Hendrik Müller (Universität Bochum)

18.00-20.00     Dinner

20.00-23.00     Poster session I
 
 

September 22, 1998

9.00-9.45         Protein Dynamics: From Femtoseconds to Milliseconds.
                         Martin Karplus (Harvard and Université de Strasbourg)

9.45-10.30       Reversible Folding of Peptides in Solution: Basics and Analysis of Folding Mechanism.
                         Wilfred F. van Gunsteren (ETH Zürich)

10.30-11.00     Coffee break

11.00-11.45     Protein Ligand Design - Old Problems, New Tools.
                         Klaus Müller (Hoffmann-LaRoche AG, Basel)

11.45-12.15     Computer-Aided Combinatorial Ligand Design.
                         Amedeo Caflisch (Universität Zürich)

12.15-12.30     Presentation of the Activities of the European COST Chemistry.
                         Action D9: Advanced Computational Chemistry of Increasingly Complex Systems.
                         Jacques Weber (Université de Genève)

12.30-14.00     Lunch
 
14.00-20.30     Excursion (including dinner)
 

 
 

September 23, 1998

9.00-9.45         Pushing the Limits of Gradient Corrections in Density Functional Theory.
                         Axel D. Becke (Queen's University, Kingston)

9.45-10.30       Adding Steric Bulk, Solvation and Dynamics to the Simulation of Elementary Reaction
                         Steps in Homogeneous Catalysis.
                         Tom Ziegler (University of Calgary)

10.30-11.00     Coffee break

11.00-11.45     Computational Chemistry in Industry: Many Large Molecules.
                         Stefan Brode (BASF AG, Ludwigshafen)

11.45-12.30     Combining Quantum Mechanics and Interatomic Potential Functions for Structure, Spectroscopy
                         and Reactivity of Large Systems.
                         Joachim Sauer (Humboldt-Universität Berlin)

12.30-14.00     Lunch

14.00-14.30     Improving the Prediction of Long-Range Properties within Density Functional Theory.
                         David J. Tozer (University of Cambridge)

14.30-15.00     Molecular Relativistic Density Functional Calculations within the 'Regular Approximation':
                         Geometry Gradients for the Leading Order.
                         Christoph van Wüllen (Universität Bochum)

15.00-15.30     Mono- and Bimetallic Stilbene Derivatives as New NLO Chromophores.
                         Andreas Köster (Universität Hannover)

15.30-16.00     Coffee break

16.00-16.30     Rearrangements of C8H8 Radical Cations: Experiment and Theory in Synergy.
                         Thomas Bally (Université de Fribourg)

16.30-17.00     An Approximate DFT Method for Simulations of Large Biological Systems.
                         Marcus Elstner (Universität Paderborn)

17.00-17.30     ONIOM Methods: Theory and Applications.
                         Stefan Dapprich (Universität Karlsruhe)

17.30-18.00     Mitgliederversammlung der AG TC

18.00-20.00     Dinner

20.00-23.00     Poster session II
 
 

September 24, 1998

9.00-9.45         Towards All-Electron Modeling of Biomolecular Systems.
                         Kenneth M. Merz (Pennsylvania State University)

9.45-10.30       Semiempirical Studies on Adsorption of Small Molecules at Ion Crystal Surfaces.
                         Karl Jug (Universität Hannover)

10.30-11.00     Coffee break

11.00-11.30     Theoretical Investigation of Laser Induced Desorption of Small Molecules from Metal
                         Oxide Surfaces: A First Principles Study.
                         Thorsten Klüner (Fritz Haber Institut, Berlin)

11.30-12.00     Adsorption of Benzene on the Si(001) Surface.
                         Uwe Birkenheuer (Technische Universität München, Garching)

12.00-12.30     A Density Functional Theory Based Scheme for Studying Properties of Small Molecules
                         Embedded in a Larger System.
                         Tomasz Adam Wesolowski (Université de Genève)

12.30-14.00     Lunch

Departure
 


Organisation: Prof. Dr. W. Thiel
Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich
last update 31.08.98 by rs