Menue
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Density Functional Theory: (GAUSSIAN, ORCA, CP2K)
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- Electronic structure calculation
- Prediction of material properties (e.g. band gaps, magnetic moments, equilibrium structures of crystals, molecules or surfaces, optical spectra)
- Modeling of chemical reactions.
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All-atom Molecular Dynamics: (LAMMPS, NAMD, GROMACS)
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- Simulation of molecular motion
- Exploration of thermodynamic properties,
- Structural properties and phase transitions,
- Modeling of diffusion properties,
- Simulation of molecular interactions in complex systems (liquids, glasses, polymers, biomolecules),
- Simulation of interfaces and surfaces.
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Coarse-grain (CG) Modeling Techniques: Monte Carlo and CG Molecular Dynamics: (LAMMPS, GROMACS, LeMonADE)
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- Simulations of large systems – macromolecular associates, membranes, bulk materials,
- Simulation of long-time processes, e.g. polymer dynamics and phase separation,
- Material property prediction – viscosity, diffusivity, Exploration of self-assembly
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Mean-Field Approaches: (Ansys)
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- Prediction of phase diagrams
- Modeling of polymer blends
- Exploration of field-controlled polymers (polymers responding to magnetic field, light)
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Multiscale modeling:
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- from atoms and molecules to macromolecules and their assemblies.
