Hands-on workshop virtual winter school on computational chemistry, 24 February
Fedor, Ole, and Thomas will give a 3-hours online workshop for the virtual winter school on 24 February, 2-5pm CET. Please register to participate and receive a demo license to follow along.
In the 2020 winter school, we had a 3h workshop on molecules and 3h on periodic systems.
Schedule
14:00-14:10 CET Quick overview of the Amsterdam Modeling Suite (Fedor)
14:10-15:00 CET Building molecules, calculating & visualizing spectra with ADF & DFTB, thermodynamic properties (COSMO-RS), ML Potentials, periodic structures with BAND, Quantum ESPRESSO, tips & tricks for finding Transition States (Fedor)
15:00-16:00 CET ReaxFF for polymers: mechanical properties (Tg, CTE) (Ole)
16:00-17:00 CET ReaxFF for deposition processes, Automated reaction pathway exploration, conformers (Thomas)
Slides, links, and files
- Fedor’s slides: introduction to Amsterdam Modeling Suite, spectra, periodic systems, conformers, ML potentials, COSMO-RS thermodynamics, finding Transition States
- Ole’s slides: Polymer structures and mechanical properties with ReaxFF; polyacetylene input ; stress_strain_curve.py
- Thomas’s slides: Chemical Vapor Deposition (CVD), automated reaction pathways, conformers
