Hands-on Amsterdam Modeling Suite workshop, Khalifa University

There are limited spots available for this hands-on, in-person only workshop on February 6, 2025. It is aimed at graduate students (MSc and PhD), post-docs, researchers, and faculty in Khalifa University who have at least some knowledge of computational chemistry / materials modeling. Contact us or Research Computing at Khalifa University for the enrollment link and conditions.

Slides and workshop files are available for download

Tentative program (9-17)

09.00-09.30: Registration, checking installation
09.30-10.00: Amsterdam Modelling Suite: intro to the different modules
10.00-10.30: Short GUI demo
10.30-10.45: break
10.45-11.15: Your first geometry optimization & spectra with ADF & DFTB (IR, UV/VIS, NMR)
11.15-11.45: Bulk and surfaces with DFTB & BAND
11.45-12.00: COSMO-RS: solubility, vapor-liquid equilibrium
12.00-13.30: Lunch
13.30-14.30: Transition States: NEB, PES Scans, restart from lower-level
14.30-15.30: Automatic reaction search: PES exploration, Reaction discovery
15.30-16.00: break
16.00-16.45: Combustion simulations with ReaxFF
16.45-17.00: Wrap up, Q&A

We can be flexible and adjust the program according to interest!
Download the slides and workshop files.