There are 23 validated posters

• Theoretical study about dioxygen coordination to differents cations
  Lauréline Bonniard, Hélène Gérard
• Chemistry in water with adaptive QM/MM simulations
  Rosa Bulo, Bernd Ensing, Lucas Visscher
• First-Principle Calculations of Structure, Binding Energy and Polarizability of Fullerenes
  Patrizia Calaminici, Gerald Geudtner, Javier Carmona Espindola, Andreas M. Köster
• Extensions of SCC-DFTB: Methodology and Tests
  Michael Gaus, Qiang Cui, Marcus Elstner
• Semi-Empirical Models for Born Oppenheimer Molecular Dynamics of N-Methyl Acetamide in Water: Polarization and Charge Transfer Effects on Vibrational Spectra
  Francesca Ingrosso, Gérald Monard, Manuel F. Ruiz-Lopez
• Convergence in the Evolution of Nanodiamond Raman Spectra with Particle Size: A Theoretical Investigation
  Stephan Irle, Wunfan Li, Henryk A. Witek
• DFTB-MM embedding for polar solids and its application to the simulation of organic molecule adsorption on native Alumina
  Jan M. Knaup, Thomas Frauenheim
• The growth mechanism of carbon nanotubes within the "cluster volume to surface area" model
  Jens Kunstmann, S.Mandati , F.Börrnert , R.Schönfelder , M.H.Rümmeli , K.K.Karb , G.Cuniberti
• Covalent functionalization of ZnO non-polar surfaces
  Ney Moreira, Andreia L. da Rosa, Thomas Frauenheim
• Systematic Molecular Design of Organic Molecules for Two-Photon Absorption Applications
  Gustavo Moura, Vitocley B. Moraes, Janaína V. dos Anjos and Alfredo M. Simas
• MQM: A Non-Iterative Procedure for the Ab initio Calculation of Closed-Shell Systems
  Gustavo Moura, Alfredo M. Simas
• Multiscale modeling of silicon-nanowire-based Schottoky barrier FETs for the biosensor applications
  Daijiro Nozaki, Felix Zörgiebel , Jens Kunstmann , Walter M. Weber, Gianaurelio Cuniberti
• Self-assembled monolayers of alkylphosphonic acids on aluminum oxide surfaces -- A theoretical study
  Augusto Oliveira, Regina Luschtinetz , Hélio A. Duarte, Gotthard Seifert
• The stability of the acetic acid dimer in microhydrated environment and aqueous solution
  Hasan Pasalic, Daniel Tunega , Tomas Bucko, Hans Lischka
• Computational insights into the mechanism and the origin of selectivity of Pd-catalyzed allylic alkylation reactions
  Mahendra Patil, Manfred Braun, Walter Thiel
• QM/MM Simulations combining the SIESTA Methodology with Empirical Force Fields.
  Carlos F. Sanz-Navarro, R.E. Palmer, P. Ordejón
• Molecular Electronic Devices (MED) based on OPP Molecules
  Setianto Setianto, Balint Aradi , Th. Frauenheim and T.A. Niehaus
• Physisorption versus Chemisorption: the Role of different Interactions Illustrated for a Larger Molecule with Heterocyclic Rings on a Metal Surface
  XingQiang SHI, C. Minot and M.A. Van Hove
• Structural and electronic properties of reduced ZrO2 catalytic material
  Olga Syzgantseva, Monica Calatayud, Christian Minot
• Modeling the Fe-hydrogenase enzyme using QM/MM methodology
  Tell Tuttle
• Proton Transport in Novel Material for Fuel Cell Application
  Pia Tölle, Christof Köhler, Thomas Frauenheim
• Tight-Binding Parameters From DFT Calculations
  Alexander Urban, Martin Reese , Matous Mrovec , Christian Elsässer and Bernd Meyer
• Density Matrix Based Time-Dependent Density Functional Theory and its Applications
  Chi Yung Yam, Xiao Zheng, Fan Wang, Thomas Niehaus, GuanHua Chen