E-MRS Fall Meeting 2008

 on-line journal

Time
Duration
Type
Presenting person
Title

September 15th, Monday

10:00 Opening & Plenary Session - Czochralski Award Ceremony - Small Hall (237)
12:30 Lunch break - Inner Courtyards
14:00 Parallel Session - Carlo Massobrio - Molecular dynamics and phase transformations - Room 144
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
15:30 Coffee break - Main Hall
16:00 Joint Poster Session 1 - Monday & Wednesday - Main Hall
16:00 #G01 Poster Ekaterina Antoshchenkova Kinetic Monte Carlo simulation of homoepitaxial growth of magnesium oxide thin films by molecular deposition
16:00 #G02 Poster Mark S. Zhukovskiy Morphology and topological Shannon’s information interdependence for self-assembling nanoparticle agglomeration
16:00 #G03 Poster Mark S. Zhukovskiy Theory and computer simulation of interconnection between femtosecond dynamics and corporative phenomena in nanosystems
16:00 #G04 Poster Carlos A. Duque Hydrostatic pressure and Γ − X mixing effects on the exciton and impurity related optical properties in GaAs-Ga1−xAlxAs quantum wells
16:00 #G05 Poster Paola Gallo Thermodynamics of supercooled water in solutions and in confinement
16:00 #G06 Poster Krzysztof M. Górny Dynamical properties of homocysteine near carbon nanotube – MD simulation
16:00 #G07 Poster Krzysztof M. Górny Molecular dynamics of 5CB mesogene molecules covering graphene layer  – computer simulation                      
16:00 #G08 Poster Krzysztof M. Górny Dielectric relaxation of homocysteine layer between graphite walls – computer simulation  
16:00 #G09 Poster Mohammad M. Hasani-Sadrabadi Effect of silicate nanosheets on nanochannel morphology of polymeric ionomers
16:00 #G10 Poster Roman I. Hrytskiv Modelling of nanooscillators
16:00 #G11 Poster Ali Jaafar Formation of stacking defects at surfaces: From atomistic modelling to DFT calculations.
16:00 #G12 Poster Ali Kachmar Ab initio Molecular Dynamics study of the dynamic behaviour of a «floppy» guest complexed in Mo12 cage
16:00 #G13 Poster Svetlana Karitskaya The spatial-temporal structures  аs a model system for used microheterogeneous structure of aqueous-alcohol solutions
16:00 #G14 Poster Małgorzata Karolus amorphous materials - x-ray studies
16:00 #G15 Poster Valeriy V. Kartuzov Computer simulation of structure and hydrogen capacity of nanoporous carbon
16:00 #G16 Poster Pawel J. Keblinski Contact Resistance Limited Thermal Transport of Carbon Nanotube Mats
16:00 #G17 Poster Piotr Moszczyński Characterization of Ni-P surface layers produced by the chemical method in a multicomponent solvent with additions of ionic liquids
16:00 #G18 Poster Marek Muzyk Modeling of order-disorder phase transition in intermetallic compounds
16:00 #G19 Poster Toshiharu Ohnuma Dynamical simulation of SiO2/4H-SiC C-face interface oxidation process at 1500K
16:00 #G20 Poster Adam Piątek Desorption of H2 molecules from hydrogen doped TiC2H2 exohedral fullerene nanosystem
16:00 #G21 Poster Adam Piątek Dynamical and structural properties of OH - decorated fullerene cluster: computer simulation study
16:00 #G22 Poster Adam Piątek The properties of fullerenol nanosystem (C60OH24)7 - MD simulation
16:00 #G23 Poster Gagik Shmavonyan SEM investigations of the surface and cross-section features of ZnO nanowires under focused ion beam treatment
16:00 #G24 Poster Mikhail D. Starostenkov The Formation of Aggregates from Ni Atoms at the Impulsive High-Intensive Influences on Ni3Al Intermetallide
16:00 #G25 Poster Mikhail D. Starostenkov The Problems of the Construction of Many-Body Potentials
16:00 #G26 Poster Andrii V. Sushyi Morphology of three-dimensional Ge nanoclusters growing on SiOх (х<2) film

September 16th, Tuesday

09:00 Parallel Session - Rafal Kozubski - Nanosystems and diffusion 1 - Room 144
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
10:30 Coffee break - Main Hall
11:00 Parallel Session - Rafal Kozubski - Nanosystems and diffusion 2 - Room 144
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
12:30 Lunch break - Inner Courtyards
14:00 Parallel Session - Fabrizio Cleri - Dynamics at surfaces - Room 144
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
15:30 Coffee break - Main Hall
16:00 Parallel Session - Fabrizio Cleri - Dynamics in nanostructures and alloys - Room 144
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 Parallel Session - Massimo Celino - Growth and diffusion in non-homogeneous systems - Room 144
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
10:30 Coffee break - Main Hall
11:00 Parallel Session - Massimo Celino - Interfaces of nanosystems - Room 144
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
12:30 Lunch break - Inner Courtyards
14:00 Parallel session - Phil Salmon - Dynamics of complex and biological systems 1 - Room 144
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
15:30 Coffee break - Main Hall
16:00 Joint Poster Session 2 - Main Hall

September 18th, Thursday

09:00 Parallel symposia - Mark Wilson - Dynamics of complex and biological systems 2 - Room 144
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.
10:30 Coffee break - Main Hall
11:00 Parallel Session - Mark Wilson - Disordered systems: structure and dynamics 1 - Room 144
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.
12:30 Lunch break - Inner Courtyards
14:00 Parallel Session - Carlo Massobrio - Disordered systems: structure and dynamics 2 - Room 144
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
15:30 Coffee break - Main Hall
16:00 Parallel Session - Carlo Massobrio - Disordered systems: structure and dynamics 3 - Room 144
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

September 19th, Friday

09:00 E-MRS & EPDIC Joint Plenary Session - Small Hall (237)
10:30 Coffee break - Main Hall
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