E-MRS Fall Meeting 2008

 on-line journal

Time
Duration
Type
Presenting person
Title

September 15th, Monday

14:00 00:45:00 Invited oral Christoph Dellago Pressure induced phase transformations of nanocrystals studied with transition path sampling simulations
14:45 00:45:00 Invited oral Carla Molteni Changing shape under pressure: a study of semiconductor nano-crystals by metadynamics

September 16th, Tuesday

09:00 00:30:00 Oral Michael Grünwald Transition states in pressure-induced structural transformations of nanocrystals
09:30 00:30:00 Oral Edwin Flikkema Graph-based sampling of fully-coordinated silica (SiO2)N clusters
10:00 00:30:00 Oral Alexander V. Evteev Phenomenological Analysis and Monte Carlo Simulation of Diffusion in Hollow Binary Alloy Nanospheres
11:00 00:30:00 Oral Elena V. Levchenko Molecular Dynamics Study of Formation by Interdiffusion of Pd-Ni and Ag-Ni Nanoparticles
11:30 00:30:00 Oral Taras M. Radchenko Atomic Ordering in Metal-Doped Graphene: Statistical Thermodynamics and Kinetics
12:00 00:30:00 Oral Fabrizio Cleri Shape and faceting of Si nanocrystals embedded in an amorphous glass matrix
14:00 00:45:00 Invited oral Karina Morgenstern An STM investigation of the influence of topography and electronic structure on diffusion
14:45 00:45:00 Invited oral Francesco Montalenti Fast surface exchange processes determining local concentration profiles in heteroepitaxial nanometric islands
16:00 00:30:00 Oral Rafal Kozubski Surface effect on atomic ordering in nano-layered L10 AB binaries: multiscale Monte Carlo Simulation
16:30 00:30:00 Oral Christine Goyhenex Simulation of atomic migration in CoPt ordered alloys
17:00 00:30:00 Oral Véronique Pierron-Bohnes Quenched molecular dynamics simulations of the vacancy behaviour near the (001) surface of an ordered CoPt alloy
17:30 00:30:00 Oral Mikhail D. Starostenkov Atomic Mechanisms of Structural Reconstruction of Nanocrystal FCC at an Impulsive Deformation
18:00 00:30:00 Oral Carlos A. Duque Calculation of direct and indirect excitons in GaAs/Ga1−xAlxAs coupled double quantum wells: electric and magnetic fields and hydrostatic pressure effects

September 17th, Wednesday

09:00 00:45:00 Invited oral Alessandro Mattoni Growth phenomena and optoelectronic properties of mixed-phase amorphous-crystalline nanosystems
09:45 00:45:00 Invited oral Hervé Bulou Surface diffusion on inhomogeneous surfaces
11:00 00:30:00 Oral Roberto Scipioni Interlayer effects in Multi walled Carbon Nanotubes and Carbon Nanopeapods
11:30 00:30:00 Oral Matthieu Soulis Ab initio study of a metal contacted organic-inorganic heterostructure
12:00 00:30:00 Oral Mark S. Zhukovskiy Computer simulation of high reversible hydrogen sorption on surfaces of a carbon nanotube
14:00 00:30:00 Oral Paola Gallo The fragile to strong dynamic crossover transition in confined water: molecular dynamics results
14:30 00:30:00 Oral Milica Todorovic Large-scale density-functional theory study of gramicidin A ion channel geometry and electronic properties
15:00 00:30:00 Oral Affouard Frederic Molecular dynamics simulations of lysozyme in water/sugar biopreservative solutions

September 18th, Thursday

09:00 00:45:00 Invited oral Annick P. Dejaegere Computational analysis of protein-protein interfaces and implications for ligand design
09:45 00:45:00 Invited oral Carme Rovira Substrate conformational changes in carbohydrate binding enzymes. Insights from ab initio simulations.
11:00 00:45:00 Invited oral Philip S. Salmon Ordering in Network Liquids and Glasses
11:45 00:45:00 Invited oral Jean-Yves Raty Distortions and low symmetry environments in liquids :  alkalis at high pressure.
14:00 00:30:00 Oral Christophe Bichara Atomic and electronic structure of GST phase change materials
14:30 00:30:00 Oral Anita Zeidler Partial Structure Factors of Molten and Glassy Zinc Chloride
15:00 00:30:00 Oral Masahiko Matsubara Silica glass models from first-principles molecular dynamics approach
16:00 00:45:00 Invited oral Simona Ispas First-principles modelling of some simple silicate glasses: local structural distortions vs specific macroscopic properties
16:45 00:45:00 Invited oral Mark Wilson Multiple Length-Scale Ordering in Network-forming Ionic Liquids
17:30 00:30:00 Oral Massimo Celino Defective icosahedral order in undercooled copper
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