Aarhus Universitets segl

Computational Chemistry

Computational Chemistry is the research field where computational methods are used to solve chemistry problems. The limitations on available computational resources nearly always dictate a compromise between using computational expensive high-accuracy methods, and using computational feasible lower-accuracy methods. Selecting an appropriate method for addressing a given problem, and judging the validity of the results, are the key issues in Computational Chemistry. I have a broad expertise in a variety of Computational Chemistry methods, and have written the world-wide most used text book in the field.

Our main research interests are in developing new and better computational tools, but we also engage in collaboration with other, often experimental, groups to solve real-world problems. Choose the Research side-menu to get more information.