Fedor Goumans, Thomas Soini & Ole Carstensen
Software For Chemistry and Materials, Amsterdam.
Session 1: Molecules
by Fedor Goumans
- Short introduction Amsterdam Modeling Suite & the Graphical Interface
- Building & importing molecules and structures
- Calculating spectroscopy properties: IR, UV/VIS, NMR
- Conformers & Potential Energy Surfaces
- Transition States
Session 2: Periodic Systems
by Thomas Soini & Ole Carstensen
- Importing cif files, structure database, slicing surfaces, polymers and nanotubes
- Electronic structure and properties of semiconductors
- Mechanical properties of polymers
- Molecule gun for high-impact processes and depositon
- Battery discharge with Grand Canonical Monte Carlo
