Max-Planck-Institut für Eisenforschung: Simulation of intermolecular forces in polyelectrolyte with embedded Montmorillonite nanoclay

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Ab initio determined materials-design limits

Combining Experimental and Computational Methods in the Development of Fe3Al-based Materials

Ab initio based description of the stacking fault properties in high-Mn steels

Chemical trends for hydrogen in metals

Theoretical study of Strain Effects on ELNES and Electronic structure of AlGaN alloys

Ab-initio based growth simulations of III-Nitride nanostructures

Grain Boundary dynamics from atomistic calculations

Third order elastic constants of III-Nitride alloys

Electric activity of charged dislocations in GaN

Band alignment of ScN and GaN semiconductors

Growth simulations of thermodynamically highly unstable nitride based alloys

Influence of defects on the energetics and dynamics of hydrogen in manganese steels

Ab initio up to the melting point

Ab initio calculation of magnetic excitations

Multi-physics modeling of strain-induced interactions in interstitial solid solutions

Multiscale Library S/PHI/nX

Continuum models to investigate optical properties of semiconductor nanostructures

First-principles studies of hydrogen in metals

Ab initio study of corrosion: Adsorbate phases on surfaces and phase diagrams

First-principles study of Fe-Al alloys

Phase stability and mechanical properties of biocompatible Ti-alloys

Ab initio calculations of structural and magnetic phases of iron

First-Principles Study of the Carbon-Carbon Interaction in Iron

Solid-Solid Interfaces

Hydrogen in GaN-based LEDs

Atomistic calculations of the mechanical properties of chitin molecules

GW band alignment

Multiscale Simulations of Hydrogen embrittlement

Magnetic shape memory alloys

Defect structures and EPR parameters in Si-based solar cells

Ab initio study of polyelectrolyte/nanoclay interactions

Generation of optimal LCAO basis sets

EXX calculations for defects

Development of Efficient Render Techniques for Interactive Scientific Visualization

General Purpose Database Approach for multi-physics Applications

Accomplished Projects

Computer Center

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Simulation of intermolecular forces in polyelectrolyte with embedded Montmorillonite nanoclay

Ab initio study of polyelectrolyte/nanoclay interactions

Currently, we are offering the following positions:

Development and application of ab-initio based multiscale methods to accurately describe structure and electronic properties of interfaces and interfacial defects in modern wide band gap semiconductors (main focus on nitride-based III-V semiconductors).

Defect structures and EPR parameters in Si-based solar cells

Generation of optimal LCAO basis sets

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