We invite researchers who can easily get to Girona to join our workshop, following the two-day RQTC conference in Barcelona.
If there’s sufficient interest, researchers can also follow along online.
Learn hands-on how easy it is to use the powerful Amsterdam Modeling Suite for understanding and predicting chemical and materials properties.
In the morning, we will start with the basics: building molecules & surfaces, visualizing spectra, orbitals, and band structures.
In the afternoon, we will examine several ways to find transition states and reaction pathways, including ReaxFF and Machine Learning Potentials.
We will also run quick thermodynamics calculations with COSMO-RS and try to create an ML prediction model for viscosity based on RDKit and physics-based descriptors from COSMO sigma profiles.

Tentative program (10-17)

10.00: Amsterdam Modeling Suite: intro to the different modules, short GUI demo, first calculations
11.00: Coffee & tea break
11.30: Spectra ADF & DFTB (IR, UV/VIS, NMR)
12.00: Bulk and surfaces (DFTB, BAND & QE)
12.30: Lunch
13.30:Transition States: NEB, PES Scans, restart from lower level or similar geometry
14.30: Automatic reaction search: PES exploration, (Reaction discovery)
15.30: Coffee & tea break
16.00: Combustion simulations with ReaxFF
16.30: COSMO-RS: solubility, VLE; using descriptors for Machine Learning predictions on viscosity

We can be flexible and adjust the program according to interest!

Please register through the adjacent form. We will send details to install and activate AMS on your own laptop before the workshop starts so you can get hands on quickly!