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