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Second circular

Sunday, 19.9.2004

19:00 – 20:30 Dinner

Chairperson: NN

20:30 Peter Janich: "Theorie und Praxis. Zur Rolle einer alten Unterscheidung für die Theoretische Chemie"

Monday, 20.9.2004

7:00 – 8:30 Breakfast

Chairperson: NN

8:30 – 9:25 Frank Weinhold: "Unified Theory of Chemical Bonding Interactions in the Natural Bond Orbital Framework"

9:25 – 9:50 Frank de Proft: “Chemical Concepts from Density Functional Theory: Application in Organic and Inorganic Chemistry”

9:50 – 10:15 - Coffee Break -

10:15 – 11:10 Frank Neese: "Theoretical Optical and Magnetic Spectroscopy of Open Shell Transition Metal Complexes of Relevance to Bioinorganic Chemistry"

11:10 – 11:35 Martin Kaupp: “New Developments in the Calculation of Magnetic Resonance Parameters. Relativistic Treatment and New Exchange-Correlation Potentials”

11:35 – 12:00 Michael Bühl: “Thermal and Zero-Point Corrections to Transition-Metal NMR Shifts”

12:00 – 14:00 Lunch

Chairperson: NN

14:00 – 14:55 Peter Schwerdtfeger: "From Relativity to Electroweak Interactions"

14:55 – 15:20 Dage Sundholm: “A Direct Approach to Gravitation and Electrostatics”

15:20 – 15:45 Robert Berger: “From Tiny to Large: Autocatalysis with Amplification of Enantiomer Excess“

15:45 – 16:15 - Coffee Break -

16:15 – 17:10 Christoph van Wüllen: "Pushing Two-component Douglas-Kroll to the Limit"

17:10 – 17:35 Uwe Birkenheuer: ”Local Correlation Methods for Excited States in Extended Systems“

17:35 – 18:00 Alexander A. Auer: “A Different Approach on Local Coupled Cluster: Dynamical Thresholding”

18:00 – 19:30 Dinner

19:30 – 22:00 Poster Session 1 (Odd numbers)

Tuesday, 21.9.2004

7:00 – 8:30 Breakfast

Chairperson: NN

8:30 – 9:25 Hellmann Prize winner

9:25 – 9:50 Jens Dreyer: “Ab Initio Simulation of Coherent 2D-IR Spectra of Hydrogen-Bonded Acetic Acid Dimers”

9.50 – 10.15 - Coffee Break -

10:15 – 11:10 Georg Schreckenbach: "Actinide Molecular Science - New Results"

11:10 – 11:35 Guntram Rauhut: “Efficient Calculation of Potential Energy Surfaces for the Generation of Vibrational Wavefunctions”

11:35 – 12:00 Petr Bouř: “Modeling of Vibrational Spectra of Complex Systems”

12:00 – 14:00 Lunch

Excursion or free

19:00 – 20:30 Dinner

Chairperson: NN

20:30 Helge Kragh: "Chemical Elements, the Periodic System, and Early Quantum Chemistry"

Wednesday, 22.9.2004

7:00 – 8:30 Breakfast

Chairperson: NN

8:30 – 9:25 Kevin Naidoo: "Stretching Glycosidic Bonds to the Point of Breaking and Beyond”

9:25 – 9:50 Wolfgang Wenzel: “Reproducible in-silico Folding of the Three Helix Peptide in a Transferable All-Atom Forcefield”

9:50 – 10:15 - Coffee Break -

10:15 – 11:10 Elfi Kraka: "The Central Role of the Self-Interaction Error in Density Functional Theory"

11:10 – 11:35 Andreas Dreuw: “Failure of Time-dependent Density Functional Theory for Long-Range Charge-Transfer Excited States”

11:35 – 12:00 Lothar Fritsche: “A Simple Cure to Failures of Density Functional Theory: van der Waals Interaction and High-T_c Superconductors”

12:00 – 14:00 Lunch

Chairperson: NN

14:00 – 14:55 Georg Jansen: "DFT-SAPT: A Combined Density Functional and Perturbation Theory Approach for Intermolecular Interactions"

14:55 – 15:20 Gotthard Seifert: ”First Principle Simulation of Molecular Hydrogen on Graphitic Platelets”

15:20 – 15:45 Beate Paulus: “A Quantum Chemical Ab Initio Calculation of the Cohesive Properties of Solid Mercury”

15.45 – 16.15 - Coffee Break -

16:15 – 17:10 Robert Deeth: "Structure and Mechanism in Transition Metal Mediated Reactions"

17:10 – 17:35 Peter Deglmann: ”Density Functional Theory for High Throughput Screening of Carbonylation Catalysts“

17:35 – 18:00 Wibke Sudholt: “Using Grid Computing for High-Throughput Computational Chemistry”

18.00 – 19.30 Dinner

19.30 – 22.00 Poster Session 2 (Even numbers)

Thursday, 23.9.2004

7:00 – 8:30 Breakfast

Chairperson: NN

8:30 – 9:25 Matthias Bickelhaupt: "Molecular Recognition in Catalysis and DNA Replication"

9:25 – 9:50 Rochus Schmid: “Car-Parrinello Molecular-Dynamics Simulations with Real Space Methods”

9:50 – 10:15 - Coffee Break -

10:15 – 11:10 Eluvathingal Jemmis: "Electronic Structural Relationship between Boron and Carbon"

11:10 – 11:45 Bernd M. Rode: “Ab Initio Simulations of Solvated Ions”

11:45 – 14:00 Lunch

- Departure -

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