Nowadays, it is easy to generate numerical data using quantum mechanics and computer simulations. However, their pursuit is in translating these data into understandable and interpretable insight that establishes the causality behind the numerical data. Ultimately achieving insight that leads to a paradigm shift in our understanding of chemistry makes all the hard work worth it. “Our diverse but complementary research lines cover, in essence, all areas of molecular chemistry, ranging from elementary physical chemistry, via organic and inorganic chemistry, to biological, medicinal, and supramolecular chemistry”, says Trevor A. Hamlin.
Prominent examples of where their expertise came together are, for instance, in recent studies on the nature of the C−H and C−C bonds in hydrocarbons (Chem. Eur. J. 2021, 27, 7074) and the origin of the α-effect in SN2 reactions (Angew. Chem. Int. Ed. 2021, 60, 20840).
The future is bright for the TheoCheM group, with so many societal challenges on the horizon, such as the necessity of a more sustainable chemistry that will benefit from the insights we have to offer. With the ever-increasing sophistication of our models and the advent of AI, we envisage the development of a chemical theory of unprecedented power, serving the community by tackling societal challenges and educating the next generation.
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