During last week (Jan 29th) there was the Hands-on Amsterdam Modeling Suite workshop at the Parc-UdG organized by SCM and Prof. Marcel Swart and Prof. Sílvia Osuna, ICREA researchers at the Institute of Computational Chemistry and Catalysis (IQCC), to learn hands-on how easy it is to use the powerful Amsterdam Modeling Suite for understanding and predicting chemical and materials properties.
Program
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
Girona, February 6th, 2024
For more info: ges.iqcc@udg.edu