Bin Gao and Kathrin Hopmann
Software Engineering in Computational Chemistry - Personal Thoughts
In this talk, I will highlight the importance of following software engineering in the development of computational-chemistry research software from my personal experience. The main objective is to raise the importance of developing sustainable software and how we can achieve in practice.
I will discuss how different types of selectivity (chemo- and stereoselectivity) can be used in computational catalysis to evaluate the likelihood that mechanistic proposals are correct.
The Hylleraas seminars alternate between Oslo and Tromsø in room V205 (Oslo) and the seminar room C302 (Tromsø).
The seminars alternate between our two nodes and are broadcast by video to the other location.