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Energy Landscape of Solids: from (hypothetical) topologies to material properties
July 22, 2008 to July 25, 2008
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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- Understanding oxides - novel structures and unusual order
Neil Allan, Chris E. Mohn, Frederik Claeyssens - The PCOD and P2D2 databases (P for Predicted)
Armel Le Bail - Hypothetical Clathrate Materials
Gareth Tribello, Ben Slater - Global exploration of the energy landscape of solids on the ab initio level
Klaus Doll, J.C. Schön and M. Jansen - A DFT simulation of new hard materials : hypothetical polymorphs and binary compounds of osmium
Mohamed Hebbache - Prediction of solid compounds and phase diagrams via global exploration of energy landscapes and construction of free energy landscapes - a methodological overview
Christian Schoen - Computational design of membranes for hydrogen gas separation
Amarante Böttger, D.E.Nanu (Delft University), W.G. Haije(Energy Centre Netherlands), J.Vente(Energy Centre Netherlands), M. Tucker (ISIS) - A statistical learning approach to crystal structure prediction
Geoffroy Hautier, Chris Fischer, Gerbrand Ceder - Structure prediction of inorganic compounds using 2D Secondary Building Units
Laurent Cario - Exploring the energy landscapes of tetrahedral materials beyond silica
Robert G. Bell, M.A. Zwijnenburg, F. Cora - Density Functional Studies of Na-Be Alloys Under High Pressure
Eva Zurek, Richard G Hennig, N. W. Ashcroft, Roald Hoffmann - Energy landscapes and thermodynamics of bulk mixed oxide materials.
Edwin Flikkema - Prediction of stable low-density polymorphs and nanostructures of oxides and chalcogenides based upon “magic” nanocluster assembly
Stefan T. Bromley, Winyoo Sangthong, Francesc Illas - Exploration of free-energy landscapes of crystals by metadynamics - study of polymorphism and structural transformations
Roman Martonak - Monte Carlo Approach to Generate Hypothetical Zeolite Topologies
David Earl, Michael Deem - Ab Initio Genetic Algorithm for Structure Determination of Surfaces and Gas Phase Clusters
Marek Sierka - Visualising, Analysing and Exploring Cluster Energy Landscapes
Roy Johnston, Oliver Paz-Borbon, Gareth Rylance - Complex Nitrogen-Based Solids by Quantum-Chemical and Synthetic Approaches
Richard Dronskowski - Caressing the rough paths of reconstructive phase transitions with the glove of topology
Stefano Leoni, Salah Eddine Boulfelfel, Francesco Mercuri - The pre-nucleation of zeolites
Jose Miguel Mora Fonz, C. Richard A. Catlow and Dewi W. Lewis
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