Arrangementer - Side 10

Hylleraas seminar, hosted in Oslo

Hylleraas seminar, hosted in Oslo

Hylleraas seminar, hosted in Oslo

Conference organised by the Centre for Advanced Study (CAS) and the Hylleraas Centre in conjunction with the project Molecules in Extreme Environments at the CAS

Hylleraas seminar, hosted in Oslo

Hylleraas seminar, hosted in Oslo

Hylleraas Friday seminar, hosted in Oslo

Title: Chemistry with the Computer

Title: Chemistry with the Computer

Hylleraas Friday seminar, hosted in Oslo

Hylleraas Friday seminar, hosted in Tromsø

Hylleraas seminar, hosted in Oslo

Hylleraas seminar, Tuesday, hosted in Oslo

Hylleraas Friday seminar, hosted in Tromsø

Join us for the Nordic CO₂ Days at Vitensenteret, Tromsø

Hylleraas Friday seminar, hosted in Oslo

Bin Gao

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.

Kathrin Hopmann

Selectivity!

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.

Hylleraas Friday seminar, hosted jointly in Tromsø and Oslo

Hylleraas Friday seminar, hosted in Oslo

Hylleraas Friday seminar, hosted in Oslo

Workshop at Haraldvollen, near Bardufoss, February 5-9, 2018

Hylleraas Friday seminar, hosted in Oslo

Glenn Morello

Cobalt Hydrogenation: New Insights on an Old Project

When projects do not work as we originally hope, it can be frustrating, and often we are left wondering what we missed. Sometimes the inspiration for continuing forward is found in a tangled mess of results published by another group. I will show you how this study of cobalt complexes for the hydrogenation of small molecules came about and how we overcame initial results that were in contrast to experimental findings. We will laugh. We will cry. We might even get angry...but we will succeed!

Stig Rune Jensen

Numerically Converged Hyperfine Coupling Constants The HyperFine Coupling Constant (HFCC) is one of the most challenging molecular properties to compute in terms of basis set convergence. This is due to the explicit dependence on the spin density at the nuclear position, where most basis sets in chemistry are known to be inadequate (even the highly adaptive and systematic multiwavelet basis). In this talk I will discuss different ways of circumventing this by rewriting the problem.