andersle.no#
I'm an associate professor at the Department of Chemistry, NTNU, and on this page, I write about things that interest me (work-related and other personal projects). I like programming and visualizing data (especially in the context of chemistry), so many of the posts are focused on that!
Recent updates#
Calculating the pH in weak acids
I recently had to go over some details on pH-calculations in weak acids. How can we calculate the pH exactly (with concentrations) and when can we not rely on "standard" solution method we learn in general chemistry? Let us find out.
Predicting solubilities with molecular descriptors
This is an example of using gradient boosting (CatBoost) for predicting solubilities of molecules using molecular descriptors from RDKit.
Visualizing molecular orbitals
This is an example of how one can calculate molecular orbitals (with pyscf) and visualize them.
