Evaluation Report Publications of the Academy of Finland 1/11
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1 11 chemistry-research-in-finland
3.8 Theoretical chemistry
The field of theoretical and computational chemistry is strongly represented in Finland, with activity at almost all of the universities participating in the evaluation. In the units specialised in theoretical and computational chemistry, the research is of a high international standard, and in a few cases at an internationally leading level. A strength of the theoretical and computational chemistry community in Finland is that it covers all scales of simulations, from high-level quantum ab initio theory to coarse- graining methods in the domain of molecule-based methods. Compared to the other Nordic countries, method development has a less prominent role in theoretical chemistry in Finland. Instead, the focus is more on the use of state-of-the-art methodology in an innovative manner. The panel supports this research profile as it allows for strong and fruitful collaboration between theoretical and experimental research groups. There seems to be a high degree of collaboration between the different theoretical chemistry groups, to some extent supported through the Laskemo Graduate School of Computational Chemistry and Molecular Spectroscopy. The panel strongly supports this activity. Many experimentally oriented research groups have in recent years become increasingly active in computational chemistry, using theoretical methods to shed new light on their experiment-driven problems. The panel sees that such modelling will become an integrated part of the research portfolio of most experimental units in the future, and thus recommends that computational chemistry be one of the techniques to be used in most research groups. However, it is important for Finland that experimental chemistry be maintained at a high international level. The panel is concerned about the observations that some experimental scientists appear to be moving a large part or all of their research activity into computational chemistry, as this does not seem to be the right strategy in order to produce science of a high international standard. The panel finds that the current level of computational chemistry in the experimental research groups is of acceptable to good scientific quality, but not of a high international standard. To ensure a sufficiently high scientific level for these new activities, the panel feels that it is important that the experimental groups create strategic alliances with the many dedicated theory groups in Finland or abroad, for example with jointly supervised PhD students. An active recruitment policy to attract leading computational chemists with interests in the interface between theoretical and experimental chemistry, still with a scientifically independent theory profile, will also be important in this process. |
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