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