The programme consists of 12 plenary lectures, 8 invited lectures and 16 oral contributions which will be selected from the submitted abstracts by the programme committee. There is also ample space for poster contributions. From the submitted abstracts also 16 contributions will be selected for a short oral presentation (5’) at Wednesday and Friday Evening.

Main themes

° Transition metal catalysis
° Nanoporous materials: zeolites – MOFs
° Synthesis modeling
° Electro catalysis – Energy storage
° Theoretical methods
(Multiscale modeling, force field development,…)

programme

Invited speakers

Plenary speakers:

Joachim Sauer (Humboldt University Berlin, Germany), ‘Towards Predictions of Energies and Free Energies for Molecule-Surface Interactions with Chemical Accuracy’
Jürgen Hafner (University of Vienna, Austria), ‘Challenges in catalysis research based on density functional theory: Complexity, dynamics, correlation’
Philippe Sautet (ENS / University of Lyon, France), ‘Tuning catalytic reactivity on metal and oxide surfaces: insights from DFT’
Xinhe Bao (Dalian University, China)
Matthew Neurock (University of Virginia, USA)
Richard Catlow (University College London, UK)
Geert-Jan Kroes (Universiteit Leiden, The Netherlands), ‘Pushing for chemical accuracy in molecule-surface interactions: H2 interacting with metal surfaces’
Dion Vlachos (University of Delaware, USA), ‘Recent advances in multiscale modeling: Application to biomass conversion
Michiel Sprik (University of Cambridge, UK), ‘Redox Chemistry of Metal Oxide-Water Interfaces’
Karsten Reuter (Technical University of Munich, Germany), ‘Towards a First-Principles Chemical Engineering’
Berend Smit (UC Berkeley, USA), ‘Computational Carbon Capture’
Rochus Schmid (Ruhr University Bochum, Germany), ‘First principles derived force fields for the simulation of porous coordination polymers’

Invited lecturers:

Peijun Hu (Queen’s University Belfast, North Ireland), ‘Catalyst Design for Hydrogenation of Amide at Low Temperature and Pressures Using DFT Calculations’
German Sastre (Polytechnic University of Valencia, Spain), ‘Brønsted acidity in zeolites and monomolecular cracking of alkanes’
Piero Ugliengo (University of Turin, Italy), ‘Interstellar prebiotic formation of glycine, delivery to Earth and polymerization on feldspars’
Stian Svelle (University of Oslo, Norway), ‘Kinetic studies of zeolite-catalyzed methylation reactions’
Lars Pettersson (Stockholm University, Sweden)
Momoji Kubo (Tohoku University, Japan), ‘First-Principles and Tight-Binding Quantum Chemical Molecular Dynamics Simulations on Tribochemical Reaction Dynamics’
Titus van Erp (KU Leuven, Belgium), ‘Studying Chemical Reactions by Trajectory Sampling and Force Field Matching’
Timo Jacob (University of Ulm, Germany), ‘Multi-scale modeling of electrocatalytic reaction’