Program

Program: Sunday, September 22nd 2013
 
14:00-17:00 Registration  
 
17:00-17:20 Opening  
 
Session 1: Chair: Andreas Görling  
 
17:20-18:10 I1: Hans-Peter Steinrück
Surface Science of Complex Molecular Structures
 
 
18:10-19:00 I2: Karsten Reuter
Towards a First-Principles Chemical Engineering
 
 
19:10-21:30 Opening Reception  

 

 

Program: Monday, September 23rd 2013
 
Session 2: Chair: Reinhold Fink  
 
09:00-09:50 I3: Gustavo Scuseria
Symmetry Breaking and Restoration
 
 
09:50-10:10 C1: Julien Toulouse
Range-Separated Time-Dependent Density-Functional Theory
 
 
10:10-10:30 C2: Andreas Hesselmann
Molecular Properties from Random-Phase Approximation Electron Correlation Methods
 
 
10:30-11:00 Coffee Break  
 
Session 3: Chair: Christof Hättig  
 
11:00-11:50 I4: Christian Ochsenfeld
Linear- and Sublinear Scaling HF, DFT, and MP2 Methods
 
 
11:50-12:10 C3: Peter Langhoff
Exact Atomic-Pair Representations of Molecular Hamilton Matrices: Bridging the Gap to Large Atomic Aggregates
 
 
12:10-12:30 C4: Daniel Boese
Bridging the Gap between Isolated Small Molecules and Their Molecular Crystals
 
 
12:30-12:50 C5: Tatyana Shubina
Computational Studies on Metalloporphyrins and Related Systems
 
 
13:00-14:30 Lunch  
 
Session 4: Chair: Christel Marian  
 
14:30-15:20 I5: Dominik Marx
Molecular Photoswitches: From Femtoseconds and Angstrom to Microseconds and Micrometers
 
 
15:20-15:40 C6: Stephan Baeurle
Multiscale Modeling of Polymer Solar Cells Using Field-Theoretic Methodologies
 
 
15:40-16:00 C7: Dimitrios Pantazis
Multi-Scale Studies of Photosynthetic Water Splitting: Connecting Structure with Spectroscopy
 
 
16:00-16:30 Coffee Break  
 
Session 5: Chair: Stefan Grimme  
 
16:30-17:20 I6: Stefan Kast
Solvation Modeling by Integral Equation Theory
 
 
17:20-17:40 C8: Lukasz Walewski
Influence of Superfluid Helium Solvation Environment on Hydrogen Bonded Molecules
 
 
17:40-18:00 C9: Thomas D. Kühne
A Novel Field-Theoretic Approach to Linear Scaling: Application to Liquid Methane under Planetary Conditions
 
 
18:00-19:00 Poster mounting  
 
19:00-22:00 Poster Session I (even numbers) including Supper  

 

 

Program: Tuesday, September 24th 2013
 
Session 6: Chair: Tim Clark  
 
09:00-09:50 I7: Notker Rösch
Transition Metal Particles: Concepts, Methods, Model Catalysts
 
 
09:50-10:10 C10: Daniel Escudero Masa
Computational Studies on the Spectroscopy and Photochemistry of Photoactive Transition Metal Complexes
 
 
10:10-10:30 C11: Jan Philipp Götze
Internal Coordinates for Franck-Condon Spectra of Large Systems
 
 
10:30-11:00 Coffee Break  
 
Session 7: Chair: Bernd Meyer  
 
11:00-11:50 I8: Axel Gross
Modeling Surface Reactions in Heterogeneous and Electro-Catalysis
 
 
11:50-12:10 C12: Ralf Tonner
Adsorption at Semiconductor Surfaces ? Quantifying Contributions to the Chemical Bond
 
 
12:10-13:00 I9: Wolf Gero Schmidt
Mechanism and Dynamics of Peierls Condensation in Surface Supported Atomic Wires
 
 
13:00-14:30 Lunch  
 
15:00-18:30 Excursion  
 
18:30-22:15 Conference Dinner  

 

 

Program: Wednesday, September 25th 2013
 
Session 8: Chair: Christian Ochsenfeld  
 
09:00-09:50 Hellmann Award  
 
09:50-10:10 C13: Ulrike Salzner
TDDFT Electronic Structure Investigation of Conducting Organic Polymers
 
 
10:10-10:30 C14: Wolfgang Hieringer
Surface Coordination Chemistry on Metalloporphyrins Studied Using Density-Functional Methods
 
 
10:30-11:00 Coffee Break  
 
Session 9: Chair: Peter Botschwina  
 
11:00-11:50 I10: Wim Klopper
Explicitly-Correlated Second-Order Correction to the Correlation Energy in the Random-Phase Approximation
 
 
11:50-12:10 C15: Joachim Friedrich
The Incremental Scheme for CCSD(T)(F12*) Reaction Energies
 
 
12:10-12:30 C16: Daniel Kats
The Distinguishable Cluster Approximation
 
 
12:30-12:50 C17: Clemens Woywod
A Systematic Approach to the Calculation of Rydberg States
 
 
13:00-14:30 Lunch  
 
Session 10: Chair: Wolfang Domcke  
 
14:30-15:20 I11: Pavel Jungwirth
Biopysics of Cellular Membranes in Aqueous Solutions: Ion-Lipid Interactions and Lipid Oxidation
 
 
15:20-15:40 C18: Shirin Faraji
Proton-Transfer Steered Mechanism of Photolesion Repair by (6-4) Photolyases
 
 
15:40-16:00 C19: Dassia Egorova
Probing Vibronic Ladder of Pentacene by Two-Dimensional Photon- Echo Spectroscopy
 
 
16:00-16:30 Coffee Break  
 
Session 11: Chair: Walther Thiel  
 
16:30-17:20 I12: Thomas Heine
Predictive Design of Metal-Organic Frameworks for Gas and Liquid Separation: Multiscale, or Hierarchial, or Both?
 
 
17:20-17:40 C20: Johannes Hachmann
High-Throughput Quantum Chemistry and Big Data Techniques for the Rational Design of New Organic Semiconductors
 
 
17:40-18:00 Meeting of the AGTC (Arbeitsgemeinschaft Theoretische Chemie)  
 
18:00-19:00 Poster mounting  
 
19:00-22:00 Poster Session II (odd numbers) including Supper  

 

 

Program: Thursday, September 26th 2013
 
Session 12: Chair: Dirk Zahn  
 
09:00-09:50 I13: Christine Peter
Developing Multiscale Simulation Models to Study Structure Formation in Biological and Biomimetic Systems
 
 
09:50-10:10 C21: Birgit Strodel
Multiscale Modeling of Amyloid Peptide Aggregation
 
 
10:10-10:30 C22: Petra Imhof
Sequence Dependent DNA Dynamics and Their Impact for Recognition
 
 
10:30-11:00 Coffee Break  
 
Session 13: Chair: Uwe Manthe  
 
11:00-11:50 I14: Bernd Ensing
Ab Initio Molecular Dynamic Simulation of Photoactive Proteins in Action
 
 
11:50-12:10 C23: Oliver Weingart
Ultrafast Photochemistry: From Small Models to QM/MM Protein Photodynamics
 
 
12:10-12:30 C24: Dominik Kröner
Laser Driven Electron Dynamics for Chiral Molecules in Mass Spectroscopy
 
 
12:30-12:50 C25: Tillmann Klamroth
Quantum and Classical Dissipative Dynamics for the Femtosecond Laser Induced Desorption of H2/D2 from Ru(0001)
 
 
12:50-13:00 Closing: Andreas Görling  
 
13:00-14:30 Lunch