Multiscale Materials Modelling Meeting and QUALITY of Materials Modelling Symposium

Transcription

1 Multiscale Materials Modelling Meeting and QUALITY of Materials Modelling Symposium arranged in co-operation with the 'Advanced materials and nanotechnologies' unit of the European Commission The Ångström Laboratory,, Sweden 2 nd 4 th June 2014 Local Organiser: Kersti Hermansson

2 Notes

3 Monday 2 nd June Oral presentations will take place in Häggsalen Registration and Light Lunch Welcome and Information (Kersti Hermansson) Session One Session Chair: Pavlin Mitev Roland Lindh Alexander Lyubartsev Stockholm University Magnus Ullner Lund University Mikaela Lindgren Innsbruck University Chemiluminescence Systematic Coarse-Graining of Molecular Models by Inverse Monte Carlo Simulations of Osmotic Pressure in Polyelectrolyte Solutions Oxidation of Zirconium Alloys by Water: Anode, Cathode and Transport Properties Coffee Session Two Session Chair: Francesca Mocci Ingela Nyström Vincenzo Carravetta CNR, Pisa Ran Friedman Linnæus University Sten Sarman Stockholm University David van der Spoel About the essence Programme Surface Effects in Electron Photoemission from Solution: Cysteine in Water Modelling Biomaterials Phenomenonological Coarse Grained Models versus Atomistic Models Thermomechanical Coupling in Liquid Crystals Towards Accurate Thermodynamics Calculations for Liquids Oral Poster Advertisements (Chaired by Matti Hellström) Poster and Mingling Session Buffet Dinner at Cafe Ångström

4 Tuesday 3 rd June QUALITY of Materials Modelling arranged in co-operation with the European Materials Modelling Council of the 'Advanced materials and nanotechnologies' unit (EC) Oral presentations will take place in Häggsalen Session One Session Chair: Kersti Hermansson Per Hyldgaard CTH Anthony Reilly CCDC, Cambridge Consistent Exchange-van der Waals Density Functional: Facing the Challenge of Competing Interactions Crystal-Structure Prediction Blind Tests, Progress and Challenges Coffee Lennart Lindfors (AstraZeneca R&D) In Silico Prediction of Drug Solubility Does It Work? Lunch at Cafe Ångström Session Two Session Chair: Peter Broqvist Johan Tysk Kersti Hermansson Michele Parinello ETH, Zurich Philippe Bopp Bordeaux University Comments from the Faculty of Science and Technology at The Materials Modelling Council a European initiative within the Advanced materials and nanotechnologies unit of the EC Challenges and Perspectives in Computational Materials Modelling Combining Interaction Models is Not Without Danger Coffee Session Three Session Chair: Olav Vahtras Hans Ågren KTH, Stockholm Quantum Mechanics Capacitance Molecular Mechanics for Molecules in Heterogeneous Environments

5 Aatto Laaksonen Stockholm University Sven Lidin Lund University Modelling Ionic Liquids a Potential Source of Headache Why Better Experimental Data Needs More Modelling Panel Discussion Dinner at Åbar in Central Uppsala Wednesday 4 th June Oral presentations will take place in Å2005 Session One Session Chair: Marcus Lundberg () Michael Probst Innsbruck University Itai Panas CTH, Gothenburg Laurent Proville CEA Saclay Computational Materials Science for the ITER Reactor Phonon Mediated Local Nonlocal Charge Redistribution in Oxide Superconductors Atomic-Scale Modelling of Plastic Deformation for Model Materials: An Evidence for Low Temperature Quantum Effect Coffee Session Two Session Chair: Matthew Wolf () Anna Delin KTH, Stockholm Matti Hellström Per Linse Lund University Alexander Kaiser Innsbruck University Spin Dynamics and Spin Caloritronics Recent Development Odd Cu Clusters on ZnO Become Positive but Even Don't! Virus Self-Assembly Induced by Polyions Vacancy Controlled Self-Assembly of Fullerenes on Metal Surfaces Closing Comments (Kersti Hermansson)

6