Evaluation Report Publications of the Academy of Finland 1/11

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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4  Unit evaluations