\\

** 2011 **

^ **Date** ^ **Topic** ^ **Speaker** ^
| 14.12.2011 | Employing natural search strategies for complex optimization problems | Christoph Schiffmann, FUB |
| 30.11.2011 | Modellierung von Hochtemperatur-/ Hochdruckeigenschaften von Silikatschmelzen|Volker Haigis, Geoforschungszentrum in Potsdam|
| 24.11.2011 | Fluorescence Studies into the Effect of Plasmonic Interactions on Protein Function | Marc Brecht, U Tübingen|
| 23.11.2011 | Ab-initio molecular dynamics simulations of liquid water in geometric confinement | Christoph Allolio, FUB|
| 09.11.2011 | BSc Talk |Lauren Willgeroth, FUB|
| 09.11.2011 | BSc Talk |Lucas Feicht, FUB|
| 02.11.2011 | BSc Talk | Mitra Pasche, FUB |
| 26.10.2011 | Protein structure and function. | Hossam Elgabarty, FUB |
| 19.10.2011 | Orbital-free energy functionals in three- and two-dimensional quantum dot systems |Gül Bekcioglu, University of Jyväskylä, Finland |
| 17.10.2011 | Geometry relaxation and vibrational spectroscopy by Quantum Monte Carlo |Leonardo Guidoni, U Rom|
| 12.10.2011 | MSc-Talk: Sources of Stochasticity in Protein Synthesis |David Gomez, FU Berlin/MPI Potsdam|
|  5.10.2011 | Receptor-ligand binding with flexible receptors |Johannes Flick, KIT Karlsruhe|
| 31.08.2011 | Towards catalysis by free gold clusters: beyond the static, monostructure description |Luca Ghiringhelli, FHI|
| 24.08.2011 | H-bond network in amino acid co-crystals with H<sub>2</sub>O or H<sub>2</sub>O<sub>2</sub>. The DFT study of serine-H<sub>2</sub>O and serine-H<sub>2</sub>O<sub>2</sub> | Mikhail V. Vener , MCU Moscow |
| 17.08.2011 | Crystal Structure Review of Hydrogen Storage Material Li<sub>2</sub>NH | Tim Esser, FUB |
| 10.08.2011 | The Hofmeister series: How solvated ions change the H-bonding structure of liquid water | Nora Pilar Salas Illanes, FUB |
|  5.08.2011 | Ab-initio calculations of hydrogen storage materials and proton conduction membranes | Guillermo Luduena, U Frankfurt|
|  3.08.2011 | QM/MM molecular dynamics simulations of phosphate transfer enzymes | Petra Imhof, Heidelberg |
| 27.07.2011 | Time domain approaches for spin dynamics simulations | Hossam Elgabarty, FUB |
| 20.07.2011 | Influence of cappingpotentials on biochemically relevant QM/MM-simulations | Kamil Bobowski, FUB |
| 13.07.2011 | The Electronic Susceptibility Tensor | Arne Scherrer, FUB |
| 30.06.2011 |Effects of exchange and correlation on the structure and dynamics of liquid water in ab initio MD |Ari P Seitsonen, U Zurich|
| 14.06.2011 |Hydrogen bond networks in ionic liquids |Sebastian Lehmann, U Leipzig|
|  6.06.2011 |Self-organization of proton-conducting phosphonated hexaphenylbenzenes |Manuel Schrader, MPIP Mainz|
| 24.05.2011 |Risk management and quantitative analysis |Gerd Berghold, Deutsche Bahn AG, Berlin|
| 20.05.2011 |Self-Assembly and Dynamics of Donor-Acceptor Substituted Perylene Derivatives |Michael Ryan Hansen, MPIP Mainz|
| 18.05.2011 |In Silico Enzyme Engineering |Petra Imhof, FUB|
|  4.05.2011 |MD Simulation and NMR Spectroscopy of Phycocyanobilin |Tobias Watermann, FUB|
| 27.04.2011 |Path Integral Methods for nuclear quantum effects |Ole Schütt, FUB|
|  6.04.2011 |Opening the SecY protein translocon |Ana Nicoleta Bondar, FUB|
| 30.03.2011 |Journal Club: Tabu Search Methods for Conformational Optimization|Christoph Schiffmann, FUB|
| 21.03.2011 |Tight Binding MD Simulations of Proton Conductors|Jan-Ole Joswig, Dresden University|
|  9.03.2011 |Functionalized Carbon Nanotubes|Tobias Watermann, TU Berlin|
|  2.03.2011 |Workshop on QM/MM MD Simulations|*all*|
| 28.02.2011 |Adaptive Coupling of Different Resolution Levels in Molecular Simulations|Luigi Delle Site, MPIP Mainz|
| 23.02.2011 |Solvation of Bioactive Compounds: Bridging Length Scales by Theory and Experiment| Ekaterina Ratkova, MPI MIS Leipzig|
| 27.01.2011 |THz-Antwort von Graphen |Gunnar Berghäuser, Physics/U Marburg|
| 19.01.2011 |BSc-Arbeit |Sebastian Eydam, FUB|
| 12.01.2011 |Materials chemistry and design from first principles:\\ A study of hybrid organic/semiconductor structures |Mark Tuckerman, New York University|

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** 2010 **
^ **Date** ^ **Topic** ^ **Speaker** ^
| 08.12.2010 |Stochastic Optimization of Capping Potentials for QM/MM Calculations|Christoph Schiffmann, FUB|
| 01.12.2010 |Aqueous solvation of small biomolecules |Su-Ting Chen, Ntl Tsing-Hua University, Taiwan |
| 24.11.2010 |Biliverdin and its excited states (BSc-Arbeit) |Philipp Neuser, FUB|
| 22.11.2010 |A design for a DFT computational normal hydrogen electrode |Michiel Sprik, U Cambridge |
| 17.11.2010 |Proton channel of M2 from influenza A virus |Hao-Jen Hsu, National Yang-Ming University, Taiwan|
| 10.11.2010 |Introduction to Jmol |Dmytro Dudenko, MPIP |
| 03.11.2010 |Global optimization / energy surfaces |Fawzi Mohamed, HU Berlin |
| 27.10.2010 |BSc-Arbeit |Jörg Behrmann, FUB|